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# Zipping and collapse of diblock copolymers

## I Introduction

Polymers in solution typically undergo a coil - globule transition from a high temperature (T) swollen phase to a low T phase where the polymer assumes compact conformations. In the case of homopolymers, for which all the monomers are identical, this transition is by now well understood . It is known as $`\mathrm{\Theta }`$-collapse and has been widely investigated in the past years using various methods such as mean field approximations , exact enumerations of interacting self-avoiding walks on lattices , Monte Carlo , transfer matrix  and field theoretical calculations . In two dimensions the exponents of the $`\mathrm{\Theta }`$-collapse have been related to the fractal properties of the percolation cluster and are believed to be known exactly .

The study of the conformational properties and phase transitions of macromolecules with inhomogeneous or random sequences of monomers is an interesting frontier in nowadays polymer statistics . These systems pose new theoretical and numerical challenges, compared to their more standard, homogeneous counterparts. Particularly interesting is in general the possibility that the inhomogeneities along the chain could lead to transitions and universality classes of scaling behavior, which are not realized for homopolymers . Moreover, the most complex versions of models of this class are also expected to be useful for the description of phenomena like protein folding , DNA denaturation  and RNA secondary structure formation . Thus, an investigation of the universal properties of the simplest among these systems can offer an important gauge of the relevant model ingredients necessary in order to reproduce the basic conformational mechanisms in more sophisticated descriptions.

One of the most elementary conformational transitions (not realized in homopolymers) one can try to describe in relatively simple terms is what we call here a zipping transition. By zipping we mean a process in which two strands composing the polymer come in contact in such a way as to form a bound double structure, which remains swollen and does not assume compact configurations. In order to induce a transition from unzipped to zipped state, the minimal inhomogeneity required implies a distinction between the two strands: if the polymer is made of two blocks composed of monomers of different species (diblock copolymer) and there is a dominant attractive interaction acting between these different monomers, one would expect such a transition to be possible. Of course, the zipping occurring in biomolecules results in general from higher degrees of inhomogeneity than those of a simple diblock copolymer.

From a physical point of view one can think to diblock copolymers with oppositely charged monomers in the two blocks; in the model discussed here the interactions are of short range, and this would correspond to the case of screened Coulomb forces. Another possibility is that the attractive interactions between monomers of the two blocks are established through a preferential formation of hydrogen bonds. The attractive interactions between the two blocks, besides zipping, tend also to produce collapse into a globular compact state, unless some contrasting effect limits the capability of a given monomer to attract monomers of the other block.

In a recent paper , a model of diblock copolymer with some of the features discussed above has been studied in both two dimensions (2D) and 3D. In that model the two blocks were represented by two halves of a self avoiding walk (SAW) on hypercubic lattice, and attractive interactions were acting between nearest neighbor sites (monomers) visited by the two blocks. So, apart from the steric constraints, there was no interaction mechanism possibly opposing the tendency of a given monomer to be surrounded by as many as possible monomers of the other block. The transition of the diblock copolymer from a high T swollen to a low T compact phase, had analogies with both polymer adsorption on a wall, and $`\mathrm{\Theta }`$-collapse, but turned out to belong to a universality class different from both . An intriguing question remained open concerning the very nature of this transition: indeed, the possibility that a zipped, swollen phase could exist for temperatures just below the transition, could not be excluded. If this were the case, the adsorption-like collapse found in Ref.  would correspond to a zipping and a further transition to the compact globular phase should be expected to take place at a lower T.

In the present article we extend the model of Ref.  in 2D to include an interaction among alternating triplets of different monomers. Depending on its sign, this additional interaction can enhance the tendency of the system either to form compact structures, or to take zipped conformations. We draw an accurate phase diagram for the system, in which a zipping transition line is well-identified and characterized. Our analysis seems to indicate that the adsorption-like collapse of Ref.  belongs to the zipping universality class as well. Specifically, we find that, depending on the triplet interaction energy one has either a continuous swollen-zipped transition followed by a first order collapse into compact conformations, or a direct first order swollen-compact transition. Although we mainly focus on the zipping, it turns out that also the first order collapse has interesting features, since it shows remarkable analogies with that found in homopolymers with orientation dependent interactions, which attracted some attention recently .

We will argue that the exact exponents for the zipping transition in 2D can be found through an identification between the stochastic geometry of the blocks and that of a percolation cluster backbone . A preliminary form of this argument was presented in Ref. . The relevant dimensions of the percolation cluster can be identified thanks to some recent results for path-crossing probabilities . Our numerical estimates for the zipping exponents are in very good agreement with the conjectured values. The mapping onto percolative stochastic geometry we discuss here is, to our knowledge, the first example of exact results derivation for a genuinely inhomogeneous polymer problem in 2D. The connection with percolation geometry shows also that the physics of zipping is closely connected with that of the $`\mathrm{\Theta }`$-point transition, for which a representation in terms of percolation geometry has been established already long ago .

Besides the prototypical importance that zipping acquires here also on the basis of our exact results, one should realize that many of the conformational transitions occurring in biomolecules show aspects which, to some extent, are reminiscent of zipping. This is certainly the case for DNA, in which, upon lowering temperature below the denaturation one, the conjugate bases form pairs, so that the molecule arranges itself in a double stranded helical structure . Double stranded, zipped structures appear also in the folding of $`\beta `$-hairpin peptides . In the philosophy mentioned at the beginning of this section, one can hope that studies like the one presented here can teach something about how to model properly these more complicated systems.

This paper is organized as follows: In Section II we present the model and the main features of the phase diagram. In Sections III and IV we discuss the numerical results obtained by exact enumerations and Monte Carlo simulations, respectively. In Section V, using recent results for crossing probabilities of percolation paths in 2D, we conjecture the exact values of the exponents of the zipping transition. Section VI concludes the paper, with a summary of the results and a general discussion.

## II The Model and Phase diagram

We model the 2D diblock copolymer by an interacting SAW on the square lattice. In the configuration $`w`$ the SAW has $`|w|=N`$ vertices (monomers), with $`N`$ even, and consists of $`N/2`$ consecutive monomers of type A ($`w_A`$) followed by $`N/2`$ monomers of type B ($`w_B`$). A pair of vertices $`(A,B)`$ form a contact if they are a unit lattice distance apart. The interaction between the two blocks $`w_A`$ and $`w_B`$ is taken into account by assigning an energy $`\epsilon `$ ($`\epsilon <0`$) to each $`AB`$ contact. In addition we introduce a second energy parameter $`\delta `$, associated with contacts formed by a sequence A-B-A or B-A-B of neighboring monomers on a line. We refer to these sequences as to triple contacts. The Hamiltonian of the system in configuration $`w`$ is given by:

$$H(w)=N_{AB}(w)\epsilon +N_3(w)\delta $$
(1)
where $`N_{AB}(w)`$ and $`N_3(w)`$ are the number of $`AB`$ and of triple contacts, respectively.

For $`\delta =0`$ we recover the model introduced in Ref. ; in the present work we consider both signs of $`\delta `$: a positive value of $`\delta `$ must prevent the polymer from collapse into compact conformations and favor an intermediate zipped phase, while for a negative $`\delta `$ the tendency to collapse is enhanced.

Letting $`c_N(N_{AB},N_3)`$ be the number of copolymer configurations with $`N`$ edges, $`N_{AB}`$ contacts of type $`AB`$ and $`N_3`$ triple contacts, we define the finite-$`N`$ free energy per monomer

$$F_N(\beta ,\delta )=N^1\mathrm{log}Z_N(\beta ,\delta ),$$
(2)
where

$$Z_N(\beta ,\delta )=\underset{N_{AB},N_3}{}c_N(N_{AB},N_3)e^{\beta (N_{AB}\epsilon +N_3\delta )}$$
(3)
is the partition function and $`\beta =1/T`$ . Throughout the rest of the paper we set $`\epsilon =1`$. By varying $`T`$ and $`\delta `$ we have explored the phase diagram of the model (see Fig. 1) on the basis of exact enumeration and Monte Carlo simulation results.

As expected, we find a zipped phase in the positive $`\delta `$ region, while for negative $`\delta `$ there is a direct transition from the swollen to the compact phase. The numerical results show that the line (1) separating the swollen and zipped phases is continuous, while (2) and (3) are first order. Unfortunately, the numerical methods at our disposal are not sufficiently accurate to determine the precise location of the intersection point between the lines, nor the character of the phase transition in this point, which could be of special type. The location of this intersection point seems to fall at slightly negative values of $`\delta `$.

It is rather instructive to show some typical equilibrium conformations of the copolymer for various values of $`T`$ and $`\delta `$, in the three different phases (see Fig. 2). The configurations are snapshots obtained by Monte Carlo simulations: (a) and (b) are conformations in the swollen high $`T`$ phase, with (b) close to the zipping transition. (c) and (d) are instead zipped configurations, with (d) sampled in the vicinity of the transition to the compact state; notice that the pairing of the two strands in (d) follows an opposite orientation with respect to (c). Finally (e) and (f) are both compact, but of different nature: the latter occurs at $`\delta <0`$ where triple contacts are energetically favored. Therefore the polymer assumes a spiral-like shape with straight segments turning around the center in order to maximize the number of triple contacts. In the case (e) $`\delta `$ is positive: the configuration is still of spiral type, but in this case the arms of the spiral are oriented preferentially at $`45^o`$ with respect to the axes of the square lattice, in order to avoid the formation of triple contacts.

One can easily understand now why the lines (1) and (3) for large $`\delta `$ run practically horizontal in the phase diagram of Fig. 1. In the whole zipped phase triple contacts, which cost an energy $`\delta `$, seldom occur (see Fig. 2(c)), therefore the zipping temperature should depend rather weakly on $`\delta `$. In addition the polymer can form compact conformations such as that shown in Fig. 2(e), which also avoids this type of contacts. Hence, also the zipped-compact transition temperature should not depend on $`\delta `$, when $`\delta `$ is positive and large enough. Both lines (1) and (3) in Fig. 1 should be asymptotically horizontal for large $`\delta `$.

## III Exact enumerations

Exact enumerations of interacting SAW’s are standard techniques for the study of the homopolymer $`\mathrm{\Theta }`$-collapse transition . In the present calculation we generated all possible configurations for copolymers up to $`N=30`$ monomers, a length which is already sufficient to characterize rather well the critical behavior of the zipping transition.

The occurrence of phase transitions in interacting polymer systems can be detected by studying the large $`N`$ behavior of the canonical average squared radius of gyration

$$R_g^2=\frac{_w\mathrm{exp}[\beta H(w)]R^2(w)}{_w\mathrm{exp}[\beta H(w)]},$$
(4)
where the sums extend to all $`N`$-steps configurations, $`w`$, of the copolymer, with radius $`R(w)`$ relative to the center of mass. Indeed, in the proximity of a conformational transition temperature $`T_c`$ we expect that

$$R_g(N,T)N^{\nu _c}\left[(TT_c)N^\varphi \right]$$
(5)
where $`\nu _c`$ and $`\varphi `$ are the exponents characterizing the transition and $``$ is a scaling function that is assumed to approach a positive constant if its argument approaches zero.

Another important quantity is the specific heat $`C(N,T)=\frac{1}{N}H/T`$, which for $`N`$ large and $`T`$ close to $`T_c`$ is expected to obey the scaling:

$$C(N,T)N^{2\varphi 1}𝒞\left[(TT_c)N^\varphi \right]$$
(6)
where $`𝒞`$ is again a suitable scaling function.

Figures 3 and 4 show $`dR_g^2/d\beta `$ and $`C`$ as functions of $`\beta `$ for $`\delta =0`$ (a) and $`\delta =1.5`$ (b). As the radius of gyration drops at a transition, its derivative $`dR_g^2/d\beta `$, shows a peak in correspondence to the transition point.

For $`\delta =1.5`$ both quantities have a single isolated peak, indicating that there is a single transition from a swollen to a compact phase. For $`\delta =0`$, instead, the derivative of the radius of gyration has two distinct peaks (Fig. 3(a)), while the picture emerging from the specific heat (Fig. 3(b)) is somewhat more confusing, since the $`N`$-dependence of the peak positions and heights is rather irregular and their extrapolation to $`N\mathrm{}`$ becomes impossible. Therefore we focus on the peaks of $`dR_g^2/d\beta `$. Extrapolating their positions at $`\delta =0`$ we finds the following two estimates of critical temperatures $`T_c=1.40(15)`$ and $`T_{2c}=1.1(20)`$, which overlap somewhat within error bars. For this reason it is difficult to discern between two separate, but close, transitions, and a single one. However, as $`\delta `$ is increased, the two sets of peaks get clearly separated and extrapolations yield two distinct transition temperatures. We focus here on the characterization of the high T transition from the swollen to the zipped phase. The scaling form of Eq. (5) implies that $`T_c(N)`$, the temperature where $`dR_g^2/d\beta `$ has a maximum, scales for large $`N`$ as $`T_c(N)T_cx_0N^\varphi `$, with $`x_0`$ a suitable constant. We calculated both the radius of gyration and specific heat at $`T_c(N)`$; from (5) and (6) one has:

$$R_g(N,T=T_c(N))N^{\nu _c}(x_0)$$
(7)
and

$$C(N,T=T_c(N))N^{2\varphi 1}𝒞(x_0)$$
(8)
For the calculation of the critical exponents we formed first the finite $`N`$ approximants, for instance

$$\nu _c(N)\frac{\mathrm{ln}(R_g(N+2)/R_g(N))}{\mathrm{ln}((N+2)/N)}$$
(9)
(here $`R_g(N)`$ is a shorthand notation for $`R_g(N,T_c(N))`$) and then extrapolated $`\nu _c(N)`$ to $`N\mathrm{}`$. The same procedure was followed for $`\varphi `$.

The extrapolated values are reported in Table I, together with the exponent $`\nu _c^{}`$, which is that associated to the radius of the half-chain, or single block, which at the critical temperature should scale as:

$$R_g^{}(N,T=T_c)\left(\frac{N}{2}\right)^{\nu _c^{}}$$
(10)
The values of the exponents $`\varphi `$ and $`\nu _c`$ vary slightly along the line (1) when $`\delta `$ is increased, while $`\nu _c^{}`$ is rather stable. We believe that the variation of $`\nu _c`$ and $`\varphi `$ is a spurious effect due to the vicinity of an additional transition in the neighborhood of $`\delta =0`$. It is much more plausible that the exponents are constant along the line (1); the most reliable estimates for $`\nu _c`$ and $`\varphi `$ should be those for large $`\delta `$, where the lines (1) and (3) are clearly separated. The values of $`\nu _c`$ and $`\nu _c^{}`$ are consistent (the former only at large $`\delta `$) with the scaling behavior of a SAW, namely, $`R_gN^{3/4}`$. The value of $`\varphi `$ is instead consistent with $`\varphi =9/16=0.5625`$, which was conjectured in Ref.  for the transition at $`\delta =0`$ and will be derived in detail in Section V.

As for the transition lines (2) and (3), the exact enumeration analysis is not at all conclusive since the scaling behavior of the peaks with the chain length $`N`$ is rather irregular and precise extrapolations turn out to be impossible. This issue will be clarified with the use of Monte Carlo simulations, which allow to achieve much larger copolymer lengths.

## IV Monte Carlo simulations

In order to sharpen and extend the results of exact enumerations, in particular concerning the properties of the zipped and collapsed phases, we performed Monte Carlo simulations for various $`N`$ and $`\delta `$ and for a wide range of temperatures. Since the simulations considered involve sampling at points which include low values of $`T`$, a standard Markov chain Monte Carlo approach is unlikely to be successful, being difficult to construct a Markov chain sufficiently ”mobile” at low $`T`$ where the interaction energies become relevant. Instead we use a multiple Markov chain technique by which one samples simultaneously at various values of $`T`$, including $`T=\mathrm{}`$ where converge is rapid. Most recently this method has been used successfully to investigate collapse transitions in homopolymers , hetheropolymers , and adsorption in $`\mathrm{\Theta }`$-solvent .

First one defines a Metropolis based Markov chain for a temperature $`T`$. This procedure makes use of a hybrid algorithm based on pivot  as well as on local moves . Pivot moves are of global type and operate well in the swollen regime, whereas local moves turn out to be essential in speeding up Monte Carlo convergence at low temperatures . In our calculations, each Monte Carlo step consists of O(1) pivot moves and O(N) local moves. In this model, however, we have to deal also with a zipped phase where the most probable configurations are characterized by having the two blocks A and B paired together, but still not compact (see Fig. 1 (b,c,d)). To increase the mobility of the Markov chain in this region we added a set of bilocal moves, such as end-end reptation and kink-end (and end-kink) moves . These moves are particularly effective for dense chains, and even more effective for the zipped chains, where typically one side of each half-chain is free and can hold a new kink. The resulting algorithm is a little heavier, but enables the reciprocal sliding of the half-chains and a more efficient exploration of the configuration space. One may then run in parallel a number $`m`$ (typically $`2040`$) of these Markov chains at different temperatures. The sampling at low $`T`$ is then considerably enriched by swapping configurations between Markov chains contiguous in $`T`$. The whole process is itself a (composite) Markov chain, obeys detailed balance and is ergodic .

Monte Carlo simulations were performed for three distinct values of $`\delta `$: $`\delta =1.5`$, $`\delta =1.5`$ and $`\delta =0`$. As a test of the performance of the multiple Markov chain algorithm we compared the Monte Carlo results with those obtained from the exact enumeration for chains up to $`N=30`$ monomers. In all cases analized the agreement turned out to be extremely good (see, for instance, Fig. 4(a)).

### A $`\delta =1.5`$

In the case $`\delta =1.5`$ we considered diblocks of lengths up to $`N=400`$ and sampled at a set of $`m40`$ temperatures typically in the range $`T[0.5,\mathrm{}]`$. In Fig. 5 we plot the specific heat as a function of $`\beta `$ for different $`N`$ values. Clearly each curve displays a double peak structure indicating two subsequent transitions. We can rule out the possibility that such double peaked structure is a finite size effect by noting that the peaks sharpen and grow with $`N`$. Let us focus first on the set of peaks at higher temperatures, i.e. on the transition from a swollen to a zipped phase. The corresponding $`T_c`$ and $`\varphi `$ could be deduced from the $`N`$ dependence of the height, $`h(N)`$, and position, $`T_c(N)`$, of the peak maxima. Indeed, from the scaling behavior (6) we expect, as $`N`$ increases,

$$h(N)N^{2\varphi 1}\text{and}T_c(N)T_cN^\varphi $$
(11)
Since a linear least squares fit of $`\mathrm{log}h`$ vs. $`\mathrm{log}N`$ gives a very large $`\chi ^2`$ statistical error, we fit the data with a function $`AN^{2\varphi 1}(1+B/N)`$ where a scaling correction $`1/N`$ is included. The least squares fit in this case gives $`\varphi =0.57\pm 0.02`$, in agreement with the value $`\varphi =9/16=0.5625`$ conjectured in Ref.  and also with the estimates obtained by exact enumeration. This procedure yields results consistent with a direct extrapolation of effective finite $`N`$ exponents. We have also tried to fit the data by using the more general scaling correction $`1/N^\mathrm{\Delta }`$, but the best fit is obtained for $`\mathrm{\Delta }=1`$. The estimated value of $`\varphi `$ allowed us to extrapolate $`T_c`$ by plotting $`T_c(N)`$ vs. $`1/N^\varphi `$. This gives $`T_c=1.51(4)`$ ($`\beta _c=0.66(2)`$).

The inset of Fig. 5 shows a plot of $`C/N^{2\varphi 1}`$ vs. $`(\beta \beta _c)N^\varphi `$, where we have used $`\varphi =9/16`$ and the estimate $`\beta _c=0.66`$. As expected, the high temperature peaks collapse onto a single curve quite nicely. On the contrary, for the set of peaks at lower temperatures, the same rescaling procedure turns out to be inappropriate. In particular, by using the rescaled variables adequate for the former set of peaks, the positions of the latter set tend to move away from zero while their heights still increase with $`N`$: this is only consistent with a scenario in which a new transition, at a lower $`T=T_{2c}`$, exists. This transition should be also characterized by a crossover exponent greater than $`\varphi =9/16`$. We have tried to verify this by looking for two new values $`\beta _{2c}`$ and $`\varphi _2`$ that allow a reasonable fit of the scaling behavior of the second set of peaks. In this way we obtained the rough estimates $`\beta _{2c}1.0`$ and $`\varphi _20.7>9/16`$. Unfortunately the sampling at low temperatures is not good enough to make such estimates sufficiently sharp. Moreover, in the zipped phase the effective size of an $`N`$ monomers system drops to $`N/2`$, making the finite size corrections to scaling more pronounced.

The different nature of the two transitions can be better detected from the behavior of $`P(E,N)`$, the probability distribution of the energy $`E`$, for a chain of length $`N`$. Figure 6 shows a plot of $`P(E,N)`$ as a function of $`E/N`$ for $`N=200`$. At sufficiently high temperatures this quantity has a maximum in $`E=0`$ and decreases rapidly with $`E/N`$ (Fig. 6(a)). As the temperature is lowered the maximum shifts continuously to larger values of $`E/N`$ (b,c). For lower temperatures $`P`$ develops a double peak structure (d,e,f). In the case (e) the peaks have equal height, while at temperatures below or above it one of the two peaks dominates over the other. This behavior, which persists and becomes more pronounced upon increasing $`N`$, is an indication of phase coexistence; hence the transition at lower $`T`$ is of first order type. In terms of specific heat this would mean $`C(T)N`$ as $`T=T_{2c}`$, i.e. $`\varphi _2=1`$. By extrapolating $`\beta _{2c}(N)`$ vs. $`1/N`$ we find $`\beta _{2c}=1.2\pm 0.2`$.

Another way to characterize the different phases of the model consists in looking at the scaling behavior of metric quantities such as $`R_g^2`$ defined in (4) and the mean squared end-to-end distance $`R_e^2(N)=(r_Nr_0)^2`$, where $`r_0`$ and $`r_N`$ are the two end-monomers of the copolymer. For large $`N`$ we expect

$`R_e^2(N)`$ $``$ $`\rho _eN^{2\nu }`$ (12)
$`R_g^2(N)`$ $``$ $`\rho _gN^{2\nu }`$ (13)
and an interesting quantity to be computed is the ratio $`\rho _e/\rho _g`$, which is expected to be universal . For non interacting SAW’s on a square lattice, exact enumerations and Monte Carlo simulations give $`\rho _e/\rho _g7.13`$ (see references in ). Figure 6 shows the ratio $`R_e^2/R_g^2`$ as a function of $`\beta `$ for several $`N`$. Note that in the range of $`0<\beta <0.66`$ the curves tend to assume a constant value $`\rho _e/\rho _g=7.15(5)`$ in agreement with the value expected for non interacting SAW’s. In the proximity of the zipping transition the curves start to bend downwards and at $`\beta _c0.66`$ they cross each other almost in a unique point (see inset). At the crossing point our estimate of the universal amplitude is $`\rho _e/\rho _g=6.35\pm 0.20`$ which is definitively different from the amplitudes ratio of the SAW universality class. The zipping transition that cannot be distinguished from the swollen phase in terms of the $`\nu `$ exponent, is however characterized by a different value of the universal ratio $`\rho _e/\rho _g`$ .

If the temperature is further lowered the $`R_e^2/R_g^2`$ curves reach a minimum value that decreases as $`N`$ increases. This is an indication that the end-to-end distance in the zipped phase does not scale anymore like the radius of gyration, as assumed in Eqs. (12,13). For sufficiently low temperatures, $`\rho _e/\rho _g`$ starts to grow back indicating that the compact phase is characterized by end-to-end distance and mean radius of gyration that scale in the same way with $`N`$. As the typical low $`T`$ configurations are of spiral type (see Fig. 2(e,f)) with end-points at opposite sides of the spiral, it is natural to expect that $`R_eR_gN^{1/2}`$.

### B $`\delta =1.5`$

For $`\delta <0`$ triple contacts are favored and we expect (as the exact enumerations already indicate) a single transition from swollen directly to compact phase. To investigate the nature of such transition we have performed runs with $`\delta =1.5`$, for several values of $`N`$, sampling at $`m30`$ different temperatures in the interval $`T[1.3,\mathrm{}]`$. As in the case $`\delta =1.5`$ we have examined the probability of finding the copolymer in a configuration with energy $`E`$, as a function of the temperature. A plot of $`P`$ for $`N=200`$ and three different temperatures is shown in Fig. 8. Close to the transition temperature $`P`$ has two maxima (see Fig. 8(b)) one at $`E=0`$ and the other at $`E/N0.7`$. This is a clear indication of a first order transition. The evidence of such a behavior is stronger than in the case $`\delta =1.5`$ since here the coexistence is between two phases (the swollen and the compact) with a rather large difference in energy, therefore the double peak structure of $`P`$ can be noticed already for small $`N`$.

From the analysis of the specific heat peaks we find that they become sharper as $`N`$ increases and their height appears to grow with a power of N slightly exceeding one (the physical upper limit). At the same time, in a plot of energy vs. temperature we see curves that seem to approach step functions. These data support the idea that the corresponding transition should be of first order.

### C $`\delta =0`$

The more delicate region to be explored in the phase diagram is the neighborhood of $`\delta =0`$, where three transition lines meet each others. We have chosen in particular the case $`\delta =0`$, since it was considered in Ref. .

In Fig. 9 we plot the specific heat as a function of $`\beta `$ for several $`N`$ values. For the smallest chains ($`N=60,80`$), one observes a peak in the specific heat with a shoulder at smaller $`\beta `$. When the copolymer length is increased the shoulder becomes hardly noticeable. From the specific heat plot one cannot rule out the possibility that the shoulder eventually vanishes leaving out a single transition from a swollen to a compact phase. The other possibility is that there are two separate transitions, but very close in temperature.

The presence of two distinct transitions is suggested by a plot of the temperature derivative of the total radius of gyration, shown for $`N=100`$ and $`N=200`$ as thick lines in Fig. 10. In this case one clearly detects two peaks, which although coming closer to each other as $`N`$ increases are still noticeable and sharp for $`N`$ rather large. The thin lines in Fig. 10 are the temperature derivatives of the radius of gyration of a single block, which show only one peak in correspondence to the low temperature peak of the derivative of the total radius of gyration. This behavior is consistent with the following picture: coming from the swollen phase (small $`\beta `$) one has first a zipping transition characterized by a drop of the total radius of gyration, while the radius of gyration of a single block still behaves as a SAW and is not sensible to the zipping transition. However, at lower temperatures, in correspondence to the transition from zipped to compact phase both quantities drop and their derivatives show a peak.

Another quantity which we investigated is the universal amplitude ratio between the end-to-end distance an radius of gyration squared, which is plotted in Fig. 11. Here, as for the $`\delta =1.5`$ case, this universal quantity takes the SAW value $`7.13`$ at high T and drops in correspondence of the transition. The fact that we find intersections with $`R_e^2/R_g^20.635`$ (the same value as for $`\delta =1.5`$) strongly suggests the presence of a zipping transition with the same universal properties as that at $`\delta =1.5`$. Unlike from Fig. 7 here $`R_e^2/R_g^2`$ drops and increases again in a narrow range of $`\beta `$ values indicating the the zipped phase is restricted to a small temperature interval.

In summary, although the numerical evidence is not fully conclusive, our data seem to favor the existence of two separate transitions for $`\delta =0`$. As in the case $`\delta =1.5`$, it is natural to expect that the low T one (zipped-collapsed) is of first order type.

## V Percolation paths and exact exponents of the zipping transition

In this section we present a conjecture on the relation between the statistics of some percolation paths at threshold and the diblock copolymer zipping transition. This conjecture leads to predict exact values for the exponents. A preliminary, less precise version of the arguments below was given in Ref. .

It is well-known that, in 2D, the statistics of a ring polymer at the $`\mathrm{\Theta }`$-transition is identical to that of the external perimeter, or hull, of a percolation cluster. Through this identification the exact exponents of the $`\mathrm{\Theta }`$-transition, $`\nu _\mathrm{\Theta }=4/7`$ and $`\varphi _\mathrm{\Theta }=3/7`$, were derived . Here, we show how similar arguments can be invoked for the zipping transition. The differences are mainly associated to the fact that the relevant percolative set appropriate for the zipping is not the hull, as for the homopolymer $`\mathrm{\Theta }`$-point.

Like in the $`\mathrm{\Theta }`$-point case, here it is convenient to consider site percolation on a triangular lattice. For this problem the relevant percolation contours, like the hull of a cluster, are in fact strictly self-avoiding paths on the dual, hexagonal lattice. Thus, also the equivalent diblock copolymer problem realized here by percolation paths will be on hexagonal, rather than square lattice. On the basis of universality we expect our results to extend also to the square lattice case.

Let us consider a percolation cluster as sketched in Fig. 12. Its external perimeter is a self-avoiding ring. The ensemble of all possible conformations of an external hull on the lattice can be regarded as a problem of ring polymer (grand canonical) statistics, as discussed in Refs. . One further realizes that this effective ring polymer problem is characterized by attractive interactions. These originate from the fact that, at threshold ($`p=p_c=1/2`$), multiple visitations  by the hull of the same occupied, or vacant, hexagon, give higher probability to the realization of a ring configuration. Indeed, when the contour proceeds essentially straight, to each new step corresponds a new hexagon whose state (occupied or vacant) has to be determined. So, each step implies a factor $`p_c=1/2`$ in the probability weight of the whole configuration. When the contour folds on itself and revisits, after some steps, the perimeter of the same hexagon, the factor $`1/2`$ does not apply, resulting in higher global probability. This is equivalent to an attractive interaction favoring the multiple visitations of the same hexagon.

It is convenient here to summarize some very recent exact results concerning the fractal dimensions of various percolative sets. Following Ref.  we consider an annular region of the hexagonal lattice delimited by an inner circle of small radius $`r`$, and an external one, of radius $`Rr`$. Two types of paths connecting the two circles are also considered. These paths are formed by connected and self-avoiding sequences of either occupied, or empty hexagons. The so-called path-crossing probability, namely the probability that $`l`$ non-overlapping paths connect inner to outer circles, was found to behave asymptotically as:

$$P_l(r,R)(r/R)^{x_l}$$
(14)
where:

$$x_l=\frac{l^21}{12}$$
(15)
The formula is valid if there is at least a path of each type, and the probability depends only on the total number of these paths, not on their type .

Figure 13 shows examples of crossing paths; without resolving the underlying lattice structure, we draw them as solid lines if they connect filled hexagons, while dashed lines are used for paths connecting empty hexagons. As a first example (see Fig. 13(a)) we consider the crossing probability for a continuous and a dashed path, which according to Eqs. (14,15) decays as $`P_{l=2}(r/R)^{1/4}`$. One recognizes immediately that the set of points for which two of such self-avoiding paths can be drawn are those of the external perimeter or hull of the percolative cluster (see Fig. 13(a)). This identification allows to derive the fractal dimension of the hull. Since the area enclosed by the annulus is proportional to $`R^2`$, the perimeter of the hull enclosed in the annulus must scale as $`L_{eh}R^2P_{l=2}R^{2x_2}=R^{7/4}`$. Identifying the external hull as a polymer ring at the $`\mathrm{\Theta }`$-point one then derives that the latter has a fractal dimension $`D_\mathrm{\Theta }=D_{l=2}2x_{l=2}=7/4`$.

In order to make contact with the diblock copolymer zipping, let us now imagine to identify two points, 1 and 2, dividing the cluster hull in two equally long parts (see Fig. 14). By fixing these two points on the cluster perimeter, one automatically defines a backbone as a subset of the whole cluster. The backbone is the union of all connected paths of occupied hexagons, which are strictly self-avoiding (i.e. in each path a given hexagon appears at most once) and join the points 1 and 2. In force of the definition, the backbone does not include the so called ”dangling ends”, i.e. those branches of the cluster connected to the main body by narrow bridges (i.e. by regions in which only one occupied hexagon is available, making impossible for a self-avoiding path of hexagons to penetrate and exit at the same time). An example of dangling end is also schematically shown as double dashed area in Fig. 13(b).

The two points we fix on the contour clearly divide into two sides the perimeter of the backbone. Even if in this case it is not possible to give a simple expression of the effective interactions determining the shape of the two backbone sides, we expect them to be essentially local, like in the case of the hull, and to act differently according to whether they involve close encounters of the same side, or between different sides. This is consistent with the idea that the two sides of the backbone perimeter could represent the statistics of a ring version of the diblock copolymer at the transition, the two parts corresponding, respectively, to blocks A and B.

For the calculation of the fractal dimension of the external perimeter of the backbone one can use Eqs. (14,15) taking two continuous paths and a dashed one. This configuration clearly identifies the perimeter of the backbone. Indeed, the two continuous paths guarantee that occupied hexagons inside the interior circle belong to a whole path connecting two infinitely distant points. At the same time, a dashed path implies that the vacant hexagons facing the occupied ones belong to the exterior of the cluster, and thus, also of its backbone.

Therefore we now take $`l=3`$ for the exponents defined in Eq. (15). In this case we find that the external perimeter of the backbone scales as $`L_{\mathrm{bb}}R^{2x_3}=R^{4/3}`$, which implies a fractal dimension $`D_3=4/3`$. This dimension is consistent with that found for the diblock copolymer at the zipping transition. Furthermore, it is natural to associate the switching on of effective attractive interactions between the two backbone sides to the existence of narrow bottlenecks in the backbone itself (corresponding to only one hexagon). These are the so-called cutting or ”red” hexagons of the backbone , which are visited by the two blocks simultaneously. In oder to determine their fractal dimension one has to consider a percolative configuration with two continuous and two dashed paths joining the circles, as sketched in Fig. 13(b). These identify a dimension $`D_4=2x_4=3/4`$. Thus, for a backbone with external perimeter equal to $`N`$ and an average of $`N_{AB}`$ contacts we find $`NR^{D_3}`$ and $`N_{AB}R^{D_4}`$. Consequently, the average number of contacts between the backbone sides grows like $`N_{AB}N^{D_4/D_3}=N^{9/16}`$. By identifying the external perimeter of the backbone with the ring diblock copolymer at its transition, one eventually finds $`\nu _c=3/4`$ and $`\varphi =9/16`$. Now the numerical determinations of $`\nu _c`$ and $`\varphi `$ at the zipping transition are remarkably consistent with these values, making the conjecture extremely plausible .

## VI Conclusions

In this paper we studied the phase diagram for the collapse transition of a diblock copolymer with attractive interactions between monomers of different species and a triple contact interaction $`\delta `$, which according to its sign may either favor, or unfavor, compactification. In the region of negative $`\delta `$ we find a first order transition from a swollen to a compact, spiral phase, while in the positive $`\delta `$ region there is a sequence of a continuous zipping transition and a collapse of first order type to compact conformations at a lower temperature.

Our exact enumerations and Monte Carlo simulations yield numerical estimates of the critical exponents $`\nu _c`$ and $`\varphi `$ of the zipping transition, which are consistent with those we could conjecture using recent results for the fractal dimensions of the percolation cluster backbone, from which we expect $`\nu _c=3/4`$ and $`\varphi =9/16`$. The numerically determined exponents, therefore, are strongly supporting the hypothesis that the transition admits a description in terms of percolative stochastic geometry: the two blocks of the copolymer have the same fractal geometry as the two sides of a cluster backbone, and their contacts correspond to the cutting hexagons, or links of the same backbone. This is, to our knowledge, the second example of a percolative representation for a polymer conformational transition in 2D, besides that of the $`\mathrm{\Theta }`$-point. The common percolative roots of these transitions suggests the possibility of a deep link between them, which ought to be elucidated by further studies.

The results obtained for the various transitions appearing in the phase diagram help in clarifying the nature of the adsorption-like collapse occurring at $`\delta =0`$ and first detected in Ref. . In spite of the fact that most tests are not able to put into clear evidence the existence of two successive transitions, the only multicritical behavior which can be characterized coming from the high temperature region seems to definitely belong to the universality class of the continuous zipping transition identified for positive values of $`\delta `$. Besides the compatibility of the exponent estimates, a very strong support to such conclusion comes from our determination of the universal amplitude ratio between squared end-to-end distance and radius of gyration of the polymer.

Another interesting aspect of the phase diagram calculated in this paper are the first order swollen-collapsed and zipped-collapsed transitions found, respectively, for negative and positive values of $`\delta `$. In particular the latter resembles the transition from swollen to spiral state found in oriented polymers , i.e. chains to which an overall orientation is assigned and where different energies are associated to contacts between parallel or antiparallel segments of the chain. In fact the analogy between the diblock copolymer in a zipped state and an oriented polymer is very appropriate: in the zipped diblock parallel contacts are of AB type, while antiparallel ones are contacts between monomers of equal type. Different energies are clearly associated with the two types of contacts.

It is worthwhile to recall that simple polymer models with some sort of zipping transition attracted already some attention in the recent literature , mainly because of the relevance that such transition can have for biopolymers. Imbert et al.  considered a diblock formed by two strands of oppositely charged monomers interacting with each other through long range Coulomb forces and found evidence of the existence of a zipping transition followed by a collapse at lower temperatures. Causo et al.  considered a simple model for the DNA denaturation transition, in which only the monomers which are at equal distances along the sequence from the center of the chain interact. They found evidence of a first order transition, from a swollen to a zipped phase. By its construction their model has no other transitions to compact state. In their case the first order zipping seems to be due to the selective interactions of monomers along the chain. Also in our model, if we turn on interactions only between AB monomers at equal distance from the center we find evidence of a first order zipping transition.

Finally, we point out that there are several possible extensions of this work. First of all, it would be interesting to generalize the model to three dimensions and to investigate the properties of the zipping transition in that case . Another open issue is the effect of disorder on the interaction between monomers for the zipping transition, which would allow to understand the behavior of models of polymers more relevant for applications to chemistry or biology than a simple diblock.

We thank F. Seno for discussions and collaboration in the early stages of this work. Financial support by MURST through COFIN 1999 and INFM through PAIS 1999 is gratefully acknowledged.


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# Untitled Document

The plasma-solid transition:two simple examples

V.Celebonovic1 and W.Dappen2

1Institute of Physics,Pregrevica 118,11080 Zemun-Beograd,Yugoslavia

2Dept.of Physics and Astronomy,USC,Los Angeles CA 90089-1342,USA

1. Introduction

The notion of ”astrophysical matter” is meant by most people to refer to one of the various forms of plasmas.However,this is not entirely true,because contemporary astrophysics is full of cases of objects built with dominantly high-pressure,solid-state matter.Obvious examples of such dense objects are planetary and stellar interiors $`\left[1\right]`$. Logically then,between these two regimes, there must exist a region in which a plasma-solid (PS) transition occurs.

The aim of this contribution is to explore in some detail the conditions for the PS transition,using a simple criterion as proposed in $`\left[2\right]`$ .We apply it to the two extreme cases: Fermi-Dirac (FD) and Bose-Einstein (BE) gas.One might object here that the applicability of any of these model systems to real astrophysical objects is not very probable.This is true,but the idea behind the present calculation is to obtain an order-of-magnitude estimate,first in the two pure limits (FD and BE),and later in a mixed FD and BE case.

2. Calculations

The criterion for the existence of the solid phase, proposed in $`\left[2\right]`$, has the form:

$$T10^4T_6^2\rho 310^{11}Z^{10}$$
(1)
and

$$50Z^5T_6^3\rho 710^4T_6^2$$
(2)
where $`T_6=T/10^6`$ and $`\rho `$ is the mass density.Eq.(1) is applicable to ”low temperatures”.

2.1 The FD case

The equation of state (EOS) of a FD gas has the form:

$$n=\frac{4\pi }{h^3}(2mT)^{3/2}F_{1/2}\left(\frac{\mu }{T}\right)$$
(3)
where $`k_B=1,\mu `$ is the chemical potential,and $`F_{1/2}`$ is the FD integral of the order $`1/2`$ $`\left[3\right]`$ .

According to $`\left[3\right]`$

$$F_{1/2}\left(\frac{\mu }{T}\right)\frac{2}{3}\mu _0^3\left[1+\frac{\pi ^4}{48}\left(\frac{T}{\mu _0}\right)^4\right]$$
(4)
where $`\mu _0=Cn^{2/3}`$ and $`C=\left(3\pi ^2\right)^{2/3}\frac{\mathrm{}^2}{2m}`$ . Inserting eq.(4) into eq.(3),it follows that

$$n\left(\frac{\pi ^4}{48}\right)^{3/8}\left(\frac{T}{C}\right)^{3/2}\left(\frac{T^{3/2}}{8}\right)^{3/8}\left(\frac{T^{3/2}}{8\left(1\frac{T^{3/2}}{8}\right)}\right)^{3/8}$$
(5)
The mass density $`\rho `$ and the electron number density $`n`$ are related by $`n=N_A\frac{Z\rho }{A}`$.Applying this relation and eq.(5) to eq.(1),one finally gets

$$10^8T^3\frac{A}{N_AZ}\frac{1}{864^{1/8}4}\left(\frac{\pi }{C}\right)^{3/2}\left(T^{33/16}+\frac{3}{64}T^{57/16}\right)310^{11}Z^{10}$$
(6)
which is the allowed interval for the existence of the solid phase of a FD gas.

2.2 The BE case

The EOS of an ideal BE gas has the form $`\left[4\right]`$

$$n=\frac{g}{\mathrm{}^3}\left(\frac{mT}{2\pi }\right)^{3/2}Li_{3/2}\left[\mathrm{exp}\left(\frac{\mu }{T}\right)\right]$$
(7)
where $`g=2s+1`$ is the spin degeneracy factor and $`Li_n\left[z\right]=_{k=1}^{\mathrm{}}\frac{z^k}{k^n}`$ is the definition of the polylogarithm.One of the important points of the phase diagram of a BE gas is the Bose-Einstein condensation (BEC) point,defined as the zero point of the chemical potential.

Inserting this condition into eq.(7),and performing the necessary algebra,one gets the following result for the BEC temperature

$$T_{BEC}=\frac{2\pi \mathrm{}^2}{\left[g\zeta \left(3/2\right)\right]^{2/3}}\frac{n^{2/3}}{m}$$
(8)
($`n`$ \- the number density of a BE gas ; $`\zeta `$ \- the Riemann zeta function).Solving eq.(8) for the number density and inserting the result into eq.(1), it follows that

$$\frac{2\pi \mathrm{}^2}{(10^{16}m^5)^{1/3}}\frac{T^2}{\left[g\zeta \left(3/2\right)\right]^{2/3}}T_{BEC}2\pi \mathrm{}^2\left(\frac{310^{11}}{g\zeta \left(3/2\right)}\right)^{2/3}\frac{1}{m^{5/3}}$$
(9)
This inequality gives the interval of temperatures in which the BEC temperature has to be in order for the BEC to occur in a solid phase.In deriving it,we have used $`\rho =mn`$.

3. Discussion and conclusions

In this contribution we have discussed the plasma-solid traansition for two model systems: the FD and the BE gas.The calculations were performed according to a criterion proposed by Kirzhnitz,and the results are given in eqs.(6) and (9).These two expressions are to be considered as limiting cases of astrophysical reality.Of cours,in the most common astrophysical systems,such as stellar interiors and atmospheres,one encounters mixture of the general form BE and FD.The problem of a PS transition in such systems will be treated elsewhere.

However,our eq.(9) is applicable in the exotic albeit real astrophysical setting of white dwarfs and neutron stars (and similar other dense objects).There are indications that a PS transition might occur in them $`\left[5\right].`$Comparing the results of eq.(9) with the temperature profiles of neutron stars,in the domain after the PS transition,one could determine the depth at which BEC could possibly occur in these objects.This is just a qualitative indication of the possible applicability of eq.(9),and the details will be considered at length elsewhere.

References

$`\left[1\right]`$ E.Schatzman and F.Praderie: Astrophysique:Les Etoiles, InterEditions/Editions du CNRS,Paris (1990).

$`\left[2\right]`$ D.A.Kirzhnitz: Zh.Exp.Theor.Fiz.,38,503 (1960).

$`\left[3\right]`$ V.Celebonovic: Publ.Astron.Obs.Belgrade,60,16 (1998).

$`\left[4\right]`$ L.E.Reichl: A Modern Course in Statistical Physics,Edward Arnold (Publishers) Ltd.,London (1988).

$`\left[5\right]`$ D.G.Yakovlev,K.P.Levenfish and Yu.A.Shibanov: Cooling Neutron stars and Superfluidity in Their Interiors,preprint astro-ph/9906456 (1999).


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# References

KIMS-2000-07-10

quant-ph/0007028

Three dimensional time and energy operators and an uncertainty relation

Hitoshi Kitada

Department of Mathematical Sciences

University of Tokyo

Komaba, Meguro, Tokyo 153-8914, Japan

e-mail: kitada@kims.ms.u-tokyo.ac.jp

http://kims.ms.u-tokyo.ac.jp/

July 10, 2000

Abstract. Three dimensional time and energy operators are introduced and an uncertainty relation between them is proved.

Recently, there appeared several papers that introduce three dimensional time in the context of quantum mechanics (see, e.g., , ). The purposes of these papers are different but have similarity in attempting to get better understanding of nature of time and the related areas in physics. We here introduce a new definition of three dimensional time as well as three dimensional energy with the purpose to shed light on the uncertainty relation that holds between them. We will see they are natural extensions of one dimensional time and energy and the uncertainty principle between them holds in quite the same formalism as for the position and momentum operators in usual quantum mechanics unlike the usually conceived derivation of the relation between time and energy.

We assume we are given a 3-dimensional coordinate $`x=(x_1,x_2,x_3)`$ of 3-dimensional Euclidean space $`R^3`$ and a corresponding 3-dimensional momentum operator $`p=(p_1,p_2,p_3)`$ conjugate to $`x`$, i.e. we define

$`p_j={\displaystyle \frac{\mathrm{}}{i}}{\displaystyle \frac{}{x_j}},j=1,2,3,`$ (1)
where $`\mathrm{}=h/2\pi `$, $`h`$ being Planck constant. We note in the momentum representation $`x_j`$ works as a differential operator:

$`x_j^1=i\mathrm{}{\displaystyle \frac{}{p_j}}.`$ (2)
Here $``$ is the Fourier transformation defined by

$$g(p)=(2\pi \mathrm{})^{3/2}_{R^3}\mathrm{exp}(ipx/\mathrm{})g(x)𝑑x,$$

where $`px=_{j=1}^3p_jx_j`$ is the inner product of the vectors $`x`$ and $`p`$. We assume we are given a time parameter $`t`$ that takes real values. We then define 3-dimensional time and energy operators $`T=(t_1,t_2,t_3)`$ and $`E=(e_1,e_2,e_3)`$ for $`t0`$ by

$`t_j=tp_j|p|^1,`$ (3)
$`e_j={\displaystyle \frac{1}{4t}}(|p|x_j+x_j|p|),`$ (4)
where

$$|p|=\left(\underset{j=1}{\overset{3}{}}p_j^2\right)^{1/2}$$

is the positive square root of a nonnegative operator $`_{j=1}^3p_j^2=\mathrm{}^2\mathrm{\Delta }_x`$ with $`\mathrm{\Delta }_x`$ being Laplacian with respect to $`x`$. We note that these operators $`t_j`$ and $`e_j`$ initially defined on the space $`𝒟=^1C_0^{\mathrm{}}(R^3\{0\})`$ can be extended to selfadjoint operators in $`L^2(R^3)`$, where $`C_0^{\mathrm{}}(R^3\{0\})`$ is the space of $`C^{\mathrm{}}`$-functions with their supports compact in $`R^3\{0\}`$ and $`L^2(R^3)`$ is the space of square integrable functions on $`R^3`$. Clearly they have dimensions of time and energy, respectively, and for $`\pm t>0`$, $`\pm T=\pm (t_1,t_2,t_3)`$ has the same direction as momentum $`p`$ and satisfies

$`\pm |T|=\pm \left({\displaystyle \underset{j=1}{\overset{3}{}}}t_j^2\right)^{1/2}=t.`$ (5)
In this sense our time operator is a modified version of that by Chen . Further for $`\pm t>0`$, $`\pm E=\pm (e_1,e_2,e_3)`$ has almost the same direction as position $`x`$, and when $`x`$ and $`p`$ denote position and momentum of a scattering particle with mass $`m`$ whose evolution is governed by a Hamiltonian $`H`$, we have

$`|E|\mathrm{exp}(itH)g=\left({\displaystyle \underset{j=1}{\overset{3}{}}}e_j^2\right)^{1/2}\mathrm{exp}(itH)g{\displaystyle \frac{|p|^2}{2m}}\mathrm{exp}(itH)g`$ (6)
in $`L^2(R^3)`$ asymptotically as $`t\pm \mathrm{}`$ for a scattering state $`gL^2(R^3)`$, since we have $`x_j/tp_j/m`$ on $`\mathrm{exp}(itH)g`$ as $`t\pm \mathrm{}`$ along some sequence $`t_k\pm \mathrm{}`$ (see  or , Theorem 1). Thus these operators can be regarded as a 3-dimensional version of quantum mechanical time and energy. (For a definition of quantum mechanical time of a system with a finite number of particles, see , .)

Now our theorem is the following uncertainty relation between $`T`$ and $`E`$.

Theorem. Let $`f𝒟L^2(R^3)`$ with its $`L^2`$-norm $`f=f,f^{1/2}=1`$, where

$$f,g=_{R^3}f(x)\overline{g}(x)𝑑x$$

is the inner product of $`L^2(R^3)`$ with $`\overline{g}(x)`$ being the complex conjugate of $`g(x)`$. Let

$`\stackrel{~}{t}_j=t_jf,f,\stackrel{~}{e}_j=e_jf,f,`$
$`\stackrel{~}{T}=(\stackrel{~}{t}_1,\stackrel{~}{t}_2,\stackrel{~}{t}_3),\stackrel{~}{E}=(\stackrel{~}{e}_1,\stackrel{~}{e}_2,\stackrel{~}{e}_3)`$
be the expectation values of these operators on the state $`f`$. Let the variances of $`T`$ and $`E`$ be defined by

$`\mathrm{\Delta }T=(T\stackrel{~}{T})f=\left({\displaystyle \underset{j=1}{\overset{3}{}}}(t_j\stackrel{~}{t}_j)f^2\right)^{1/2},`$
$`\mathrm{\Delta }E=(E\stackrel{~}{E})f=\left({\displaystyle \underset{j=1}{\overset{3}{}}}(e_j\stackrel{~}{e}_j)f^2\right)^{1/2}.`$
Then we have the uncertainty relation:

$`\mathrm{\Delta }T\mathrm{\Delta }E{\displaystyle \frac{\mathrm{}}{2}}.`$ (7)
Proof. We note using Schwarz inequality

$`\mathrm{\Delta }T\mathrm{\Delta }E`$ $`=`$ $`(T\stackrel{~}{T})f(E\stackrel{~}{E})f`$
$``$ $`\left|{\displaystyle \underset{j=1}{\overset{3}{}}}(t_j\stackrel{~}{t}_j)f,(e_j\stackrel{~}{e}_j)f\right|`$
$`=`$ $`\left|{\displaystyle \underset{j=1}{\overset{3}{}}}\{t_jf,e_jf\stackrel{~}{t}_j\stackrel{~}{e}_j\}\right|.`$
Let $`\text{Im}z`$ denote the imaginary part of a complex number $`z`$. Then noting $`\stackrel{~}{t}_j`$ and $`\stackrel{~}{e}_j`$ are real numbers, we have

$`\mathrm{\Delta }T\mathrm{\Delta }E\left|\text{Im}{\displaystyle \underset{j=1}{\overset{3}{}}}\{t_jf,e_jf\stackrel{~}{t}_j\stackrel{~}{e}_j\}\right|=\left|\text{Im}{\displaystyle \underset{j=1}{\overset{3}{}}}t_jf,e_jf\right|=\left|{\displaystyle \underset{j=1}{\overset{3}{}}}{\displaystyle \frac{1}{2}}[t_j,e_j]f,f\right|.`$ (8)
Here we compute

$`4[t_j,e_j]f`$ $`=`$ $`[p_j|p|^1,(|p|x_j+x_j|p|)]f`$
$`=`$ $`([p_j,x_j]+|p|^1p_jx_j|p||p|x_jp_j|p|^1)f`$
$`=`$ $`(i^1\mathrm{}+|p|^1(i^1\mathrm{}+x_jp_j)|p||p|x_jp_j|p|^1)f`$
$`=`$ $`(2i^1\mathrm{}+|p|^1x_jp_j|p||p|x_jp_j|p|^1)f.`$
Using equality (2) above we have

$`[x_j,|p|]=i\mathrm{}p_j|p|^1.`$ (9)
Thus

$`4[t_j,e_j]`$ $`=`$ $`2i^1\mathrm{}+|p|^1([x_j,|p|]+|p|x_j)p_j+([x_j,|p|]x_j|p|)|p|^1p_j`$
$`=`$ $`2i^1\mathrm{}+2i\mathrm{}p_j^2|p|^2.`$
Then

$`{\displaystyle \underset{j=1}{\overset{3}{}}}[t_j,e_j]=i^1\mathrm{}.`$
From this, (8) and $`f=1`$ we have

$`\mathrm{\Delta }T\mathrm{\Delta }E\left|{\displaystyle \frac{1}{2}}{\displaystyle \frac{\mathrm{}}{i}}\right|={\displaystyle \frac{\mathrm{}}{2}}.`$
$`\mathrm{}`$


text:
# Transport Properties of Highly Aligned Polymer Light-Emitting-Diodes

\[

## Abstract

We investigate hole transport in polymer light-emitting-diodes in which the emissive layer is made of liquid-crystalline polymer chains aligned perpendicular to the direction of transport. Calculations of the current as a function of time via a random-walk model show excellent qualitative agreement with experiments conducted on electroluminescent polyfluorene demonstrating non-dispersive hole transport. The current exhibits a constant plateau as the charge carriers move with a time-independent drift velocity, followed by a long tail when they reach the collecting electrode. Variation of the parameters within the model allows the investigation of the transition from non-dispersive to dispersive transport in highly aligned polymers. It turns out that large inter-chain hopping is required for non-dispersive hole transport and that structural disorder obstructs the propagation of holes through the polymer film.

\] During the last few years there has been great development both in the understanding of the underlying physics and the use of conjugated polymers as the emissive layer in light-emitting-diodes . Recently, there has been much interest in organic electroluminescent devices which are based on aligned conjugated polymers that emit polarized light  since the latter could be used directly in conventional liquid crystal displays . Time-of-flight experiments in films of electroluminescent polyfluorene  have shown non-dispersive hole transport with high mobility and weak field dependence, which indicates low energetic and positional disorder. Moreover, it has been demonstrated  that mesophase alignment can enhance carrier mobilities for conjugated main-chain liquid-crystalline polymers resulting in a more than one order of magnitude increase in time-of-flight hole mobility normal to the alignment direction.

Previous theoretical studies have concentrated on the identification of the field and temperature dependence of the carrier mobility in disordered molecular materials, such as molecularly doped polymers, small molecule glasses and conjugated polymers, in terms of the disorder model . The latter assumes that the charge transporting states, eg. dopant molecules, are energetically localized, and the energy of these states is subject to a random distribution introduced by disorder. Nevertheless, recent experimental activity concerns the performance of devices made of a layer of liquid-crystalline polymers, which are systems of high order and orientation. In this paper, we present a simple model, based on random walks, which studies charge transport through a film of highly aligned polymers, and explains the mechanisms that enhance or hinder current in the simplest possible way. The model simulates charge carrier transport through an organic layer of liquid-crystalline polymers oriented perpendicular to the direction of transport and sandwiched between two electrodes, under the influence of an externally applied electric field $`E`$. Charge carriers of one type are injected in one of the electrodes, and by moving within the polymer film due to the presence of the field $`E`$ they reach the other electrode where they are discharged. We assume injection of holes in accordance with the experiments in which it was not possible to measure any current from electrons as the latter current is highly dispersive. The term ”dispersive” has been used in various contexts and with different meanings . In this context dispersive transport describes the situation where the mean velocity of the carriers decreases with time. Our calculation of the current as a function of time shows a constant current plateau followed by a long tail, a behaviour which was observed in experiments on electroluminescent polyfluorene and was linked to excellent purity and chemical regularity of the material , and is typical of Gaussian propagating packets. Investigation of the hopping probabilities across the film of highly aligned polymers clearly demonstrates that the non-dispersive character of hole transport is retained only in the case of adequate inter-chain hopping along the direction of transport, becoming dispersive otherwise. An additional feature implemented in our model is structural order which is also important for transport, since positional defects (voids) act as traps, immobilizing the charge carriers within the polymer film and resulting in dispersive hole current.

The polymer film is described by a two-dimensional discrete lattice, with $`x`$ being the direction of transport and with periodic boundary conditions along the $`y`$-direction. The polymer film is of thickness $`d=Da_x`$ sites, where $`D=100`$ and the ”lattice constant” is $`a_x=10\AA `$. The choice of $`a_x`$ was based on the fact that in real devices liquid-crystalline polymer chains have a typical inter-chain distance of about $`12\AA `$ . We have considered that the polymer chains are rigid rods, basing this approximation on the extended ”backbone” conjugation of most polymers that makes them stiff and on bond vibrations being of high frequency and very low amplitude. The chains are of length $`L=10a_y`$, where $`a_y=1\AA `$, and are all oriented along the $`y`$-direction. The construction of the polymer film is based on a random process. After choosing randomly any of the equivalent sites of the lattice, we extend the chain across the transverse direction only if a line of length $`L`$ along $`y`$ is unoccupied. This prohibits both the occupation of the same space by more than one chain and any cross-linking between different chains. As a result, there is an upper limit ($`77\%`$) on the density of polymer chains that can be deposited between the electrodes which depends on the initial site chosen. The change in this upper limit between different configurations is of the order of $`0.5\%`$ or less, so that its effect on the resulting current is negligible. The holes are injected into the polymer film at the anode and they move towards the collecting electrode under the effect of an external (positive) electric field $`E`$. The motion of the charge carriers is due to hopping, which is simulated via a random-walk process. Each carrier at a particular site hops to one of its nearest-neighbouring sites on a polymer chain, with $`p_{+x}`$, $`p_x`$, being the probabilities for hopping along the positive (right), negative (left) $`x`$-direction, respectively, describing inter-chain hopping, and with $`p_{+y}`$, $`p_y`$ being the probabilities for hopping along the positive (up), negative (down) $`y`$-direction, respectively, which account for intra-chain hopping. Because of the presence of the positive field in the direction of transport $`p_{+x}`$ is larger than $`p_x`$, $`p_{+y}`$, and $`p_y`$, and the strength of the electric field is $`|E|p_{+x}p_x`$. Since the polymer chains are aligned normal to the direction of transport the biased hopping probability indicates that inter-chain hopping should be an important parameter. The drift of the carriers under the external electric field results in a time-dependent current $`I(t)`$. Each step of the random walk corresponds to one unit of time, $`\delta t=1`$, in arbitrary units. The total current at each time $`t`$ is then given by

$$I(t)=\frac{\delta }{\delta t}\underset{x=1}{\overset{d}{}}\rho (x)+\frac{1}{d}\frac{\delta }{\delta t}\underset{x=1}{\overset{d}{}}x\rho (x)$$
(1)
where $`\rho (x)`$ is the charge density, integrated over $`y`$. The first term of equation 1 gives the conduction current, whereas the second term corresponds to the displacement current, for which detailed investigation has shown that it is a small correction to the conduction term.

Figure 1(a) shows the current transient from such simulations obtained for hopping probabilities $`p_{+x}=0.4`$, $`p_x=0.1`$, $`p_{+y}=0.25`$ and $`p_y=0.25`$. For small times the current shows a spike, which becomes a constant plateau as time increases, indicating that the injected carriers have the same mobility $`\mu `$, as observed in the experiments . This plateau is followed by a long tail when most of the charge carriers are discharged at the second electrode. This shape of the current transient is typical of Gaussian packets which propagate with time . The latter has been verified in our simulations, as shown in the inset of figure 1(a) where the charge density $`\rho (x)`$ is plotted for three different times. When the charge carriers are injected at one of the electrodes, $`\rho (x)`$ is a $`\delta `$-function centered at the electrode. When an electric field $`E`$ is applied, the carriers move inside the film, and $`\rho (x)`$ is described by an extended Gaussian distribution which propagates with time. The upper graph of figure 1(b) shows the same current transient as in 1(a) in a double logarithmic scale. The intersection point of the asymptotes (indicated by the arrow) defines the transit time for the arrival of the carriers at the collecting electrode. The transit time is related to the carrier mobility $`\mu `$ and the external electric field $`E`$ via the relation $`\mu =d/(t_TE)`$, and it is the experimentally measured quantity from which the carrier mobility is derived.

An alternative way to measure $`t_T`$ experimentally is by connecting the discharging electrode to a capacitor and measuring the charge that accumulates there. The time at which the charge in the capacitor has half of its maximum value must be equal to $`t_T`$. The lower graph of figure 1(b) shows the results of such a numerical calculation. Both techniques yield the same value of $`t_T`$, which is around $`t_T=600\delta t`$. In all the results presented in this paper we have normalized the current transients to their value at the transit time. Figure 2 shows the transit time $`t_T`$ as a function of the electric field $`E`$. Since $`t_T`$ decreases linearly as the electric field becomes larger, we conclude that the mobility will have a weak dependence on the electric field, as was seen in experiments .

So far we have demonstrated that a hopping model based on random walks describes adequately hole transport within a polymer film of highly aligned polymers, being in agreement with the experiments which show non-dispersive hole currents. Our next aim is to point out which are the parameters that affect transport, and when the current changes from non-dispersive to dispersive. Figure 3 shows the current transients for different applied fields, thus for different hopping probabilities in the direction of transport. Curve (1) corresponds to $`|E|p_{+x}p_x=0.2`$, which is smaller than that of figure 1(a). The current plateau is retained and the transport remains non-dispersive. However, if we reduce further the electric field, as in curve (2), the plateau disappears and the current decreases rapidly. Note that even though the plateau does not exist anymore so that we cannot identify any transient time in this case, we have divided the current of curve (2) with $`I_T`$ of curve (1) to make a direct comparison between the two curves. The decrease of the current means that most of the charge remains trapped within the polymer film and much fewer carriers make it to the collecting electrode. If we keep the same strength of the electric field, $`E0.2`$, but decrease $`p_{+y}`$ and $`p_y`$, as is shown in the inset of figure 3 (curve (3)), the current remains non-dispersive with a larger tail, thus, more holes will reach the collecting electrode. We conclude from these results that in systems of liquid-crystalline polymers inter-chain hopping (hopping along the $`x`$-direction) is the essential mechanism for the transport of holes (inter-chain hopping along $`y`$ is not permitted in our model).

Figure 4 shows the current transient for different densities of polymer chains deposited in the emissive layer. If we allow fewer polymer chains than the maximum allowed occupation density of the space between the electrodes, the plateau is destroyed (curve (2)), while upon further decrease the current becomes dispersive once again (curve (3)). This is due to the presence of large gaps in the space between the electrodes (voids), which act as traps for the carriers. A threshold density of chains, dependent upon the chain configuration, is found (68% in this case) below which transport of the carriers from one electrode to the other is totally prohibited. In other words, positional disorder strongly affects transport and a highly ordered polymer film is required for best device performances.

All the above results have been obtained without taking into account the effect of repulsive interactions between the charge carriers. Inclusion of the latter interaction can be incorporated within our model by not allowing any two carriers to occupy the same site at each time step. If all the neighbouring sites of a carrier are occupied, it remains in the same position until one of these sites becomes free, otherwise it gets trapped in this site. Figure 5 shows the current with respect to time in the absence (curve (1)) and the presence (curve(2)) of on-site repulsive interactions. In the latter case the qualitative behaviour of the current does not change, even though the plateau is larger and clearer and it takes more time for the charge carriers to reach the second electrode and get discharged.

In summary, our random-walk model for the description of hole transport in light-emitting-diodes whose active element is a polymer film of highly aligned conjugated polymers, has added to the understanding of the phenomenology of such devices. The experimentally measured non-dispersive current transient has been verified by the numerical simulations, which also show the constant current plateau and the long tail, typical of Gaussian propagating packets. Moreover, the model specifies the conditions under which transport becomes dispersive, by stressing out the importance of inter-chain hopping for transport in these liquid-crystalline polymers. The effect of structural disorder is also discussed in connection with better device performance, underlining the need of very clean and ordered polymer films in order to avoid the presence of traps, which will hinder transport and result in poor device performances.

The authors would like to thank Prof. A. M. Marshall and Prof D. D. C. Bradley for their useful comments and remarks.


text:
# The Renormalization Group Improvement of the QCD Static Potentials

## Abstract

We resum the leading ultrasoft logs of the singlet and octet static QCD potentials within potential NRQCD. We then obtain the complete three-loop renormalization group improvement of the singlet QCD static potential. The discrepancies between the perturbative evaluation and the lattice results at short distances are slightly reduced.

CERN-TH/2000-205
UCSD/PTH 00-18

PACS numbers: 12.38.Cy, 12.38.Bx, 12.39.Hg

Recently, there has been quite a lot of effort in identifying the large logs that arise from the different scales involved in heavy quark systems near threshold . The proper renormalization group (RG) resummation of these logs is a non-trivial issue. It has recently been addressed within the so-called vNRQCD approach  for the $`O(1/m^2)`$ potentials , and for the $`O(1/m)`$ potential and the production current . Since the proper resummation of the logs may be important for the physics of the top quark production near threshold, as well as for heavy quarkonium systems, and the existing calculations (see ) are done in a formalism closer to potential NRQCD (pNRQCD) , it would be desirable to know how to RG-improve within the latter formalism. In this note we provide the first step towards this goal by showing how the static potentials of QCD can be RG-improved within that framework. Moreover, the RG-improved static potentials obtained in this paper represent a new result by themselves. They provide the complete three-loop RG evolution of the static potentials within an expansion in $`\alpha _\mathrm{s}`$ (in order to be so, besides our calculation, one needs to know the static potentials at two loops ). Our results may also be relevant in order to understand the discrepancies, at relatively short distances, between the perturbative evaluation and the lattice results.

Since we are only interested in the static potentials, we only need to consider the static limit of NRQCD  and pNRQCD, i.e. we only need to work at leading order in $`1/m`$. The matching between NRQCD and pNRQCD in the static limit, in the situation where $`\mathrm{\Lambda }_{\mathrm{QCD}}1/r`$ (the limit we will consider in this paper), has been worked out in detail in ref. .

The pNRQCD lagrangian at leading order in $`1/m`$ and next-to-leading order in the multipole expansion reads

$`_{\mathrm{pNRQCD}}=\mathrm{Tr}\left\{\mathrm{S}^{}\left(i_0V_s\right)\mathrm{S}+\mathrm{O}^{}\left(iD_0V_o\right)\mathrm{O}\right\}`$
$`+gV_A(r)\mathrm{Tr}\left\{\mathrm{O}^{}𝐫𝐄\mathrm{S}+\mathrm{S}^{}𝐫𝐄\mathrm{O}\right\}+g{\displaystyle \frac{V_B(r)}{2}}\mathrm{Tr}\left\{\mathrm{O}^{}𝐫𝐄\mathrm{O}+\mathrm{O}^{}\mathrm{O}𝐫𝐄\right\}`$
$`{\displaystyle \frac{1}{4}}F_{\mu \nu }^aF^{\mu \nu a}+O(r^2).`$ (1)
All the gauge fields in Eq. (1) are evaluated in $`𝐑`$ and $`t`$, in particular $`F^{\mu \nu a}F^{\mu \nu a}(𝐑,t)`$ and $`iD_0\mathrm{O}i_0\mathrm{O}g[A_0(𝐑,t),\mathrm{O}]`$ and

$$V_s=C_f\frac{\alpha _{V_s}}{r}$$

$$V_o=\left(\frac{C_A}{2}C_f\right)\frac{\alpha _{V_o}}{r}.$$

The potentials $`V_i`$, $`i=s,o,A,B`$ are to be regarded as matching coefficients, which depend on the scale $`\nu `$ separating soft gluons from ultrasoft ones. In the static limit, we understand by soft energies the ones of $`O(1/r)`$ and by ultrasoft energies the ones of $`O(\alpha _\mathrm{s}/r)`$. Notice that the hard scale, $`m`$, plays no role in the static limit. The only assumption made so far concerning the size of $`r`$ is that $`1/r\mathrm{\Lambda }_{\mathrm{QCD}}`$. However, in order to use perturbative RG techniques, we shall also assume from now on that we are working at scales $`\nu `$ such that $`\alpha _\mathrm{s}(\nu )1`$.

Formally, we can write Eq. (1) as an expansion in $`r`$ in the following way:

$$_{\mathrm{pNRQCD}}=\underset{n=1}{\overset{\mathrm{}}{}}r^n\lambda _n^BO_n^B,$$
(2)
where the above fields and parameters should be understood as bare and the renormalization group equations of the renormalized matching coefficients read

$$\nu \frac{d}{d\nu }\lambda =B_\lambda (\lambda ).$$
(3)
If $`\lambda _1=0`$, there are no relevant operators (superrenormalizable terms) in the Lagrangian and the RG equations have a triangular structure (the standard structure one can see, for instance, in HQET ; see Ref.  for a review):

$$\nu \frac{d}{d\nu }\lambda _0=B_0(\lambda _0)$$
(4)
$$\nu \frac{d}{d\nu }\lambda _1=B_1(\lambda _0)\lambda _1$$
(5)
$$\nu \frac{d}{d\nu }\lambda _2=B_{2,(2,1)}(\lambda _0)\lambda _2+B_{2,(1,2)}(\lambda _0)\lambda _1^2$$
(6)
$$\mathrm{}.,$$
(7)
where the different B’s can be power-expanded in $`\lambda _0`$ ($`\lambda _0`$ corresponds to the marginal operators (renormalizable interactions)). If $`\lambda _10`$, however, there are relevant operators (superrenormalizable terms) in the Lagrangian and the RG equations lose the triangular structure. Still, if $`\lambda _11`$, a perturbative calculation of the renormalization group equations can be achieved as a double expansion in $`\lambda _1`$ and $`\lambda _0`$. The RG equations now have the following structure:

$`\nu {\displaystyle \frac{d}{d\nu }}\lambda _1`$ (8)
$`=B_1(\lambda _0)\lambda _1+B_{(1,2)}(\lambda _0)\lambda _1^2\lambda _1+B_{(1,3)}^{(a)}(\lambda _0)\lambda _1^3\lambda _1^2+B_{(1,3)}^{(b)}(\lambda _0)\lambda _1^3\lambda _2+O(\lambda _1^4)`$
$$\nu \frac{d}{d\nu }\lambda _0=B_0(\lambda _0)+B_{0,1}(\lambda _0)\lambda _1\lambda _1+O(\lambda _1^2)$$
(9)
$$\nu \frac{d}{d\nu }\lambda _1=B_1(\lambda _0)\lambda _1+B_{1,1}(\lambda _0)\lambda _1\lambda _1^2+O(\lambda _1^2)$$
(10)
and so on (for a similar discussion in the context of scalar $`\lambda \varphi ^n`$-like theories see ).

At short distances, the static limit of pNRQCD lives in the second situation. Specifically, we have $`\lambda _1=\{\alpha _{V_s},\alpha _{V_o}\}`$, that fulfils $`\lambda _11`$; $`\lambda _0=\alpha _s`$ and $`\lambda _1=\{V_A,V_B\}`$. Therefore, we can calculate the anomalous dimensions order by order in $`\alpha _\mathrm{s}`$. In addition, we also have an expansion in $`\lambda _1`$ that corresponds to working order by order in the multipole expansion.

The specific form of the pNRQCD lagrangian severely constrains the above general structure. From ref. 111The result of the last two equations corrects the previous evaluation of Ref.  (we thank A. Vairo for confirming these results). In order to cross-check this result we have redone the computation both in the Coulomb gauge and in the background field gauge. we obtain at leading, non-vanishing, order

$`\nu {\displaystyle \frac{d}{d\nu }}\alpha _{V_s}`$ $`=`$ $`{\displaystyle \frac{2}{3}}{\displaystyle \frac{\alpha _s}{\pi }}V_A^2\left(\left({\displaystyle \frac{C_A}{2}}C_f\right)\alpha _{V_o}+C_f\alpha _{V_s}\right)^3+O(\lambda _1^4\lambda _0,\lambda _0^2\lambda _1^3)`$
$`\nu {\displaystyle \frac{d}{d\nu }}\alpha _{V_o}`$ $`=`$ $`{\displaystyle \frac{2}{3}}{\displaystyle \frac{\alpha _s}{\pi }}V_A^2\left(\left({\displaystyle \frac{C_A}{2}}C_f\right)\alpha _{V_o}+C_f\alpha _{V_s}\right)^3+O(\lambda _1^4\lambda _0,\lambda _0^2\lambda _1^3)`$
$`\nu {\displaystyle \frac{d}{d\nu }}\alpha _s`$ $`=`$ $`\alpha _s\beta (\alpha _s)`$
$`\nu {\displaystyle \frac{d}{d\nu }}V_A`$ $`=`$ $`0+O(\lambda _1\lambda _0,\lambda _0^2)`$ (11)
$`\nu {\displaystyle \frac{d}{d\nu }}V_B`$ $`=`$ $`0+O(\lambda _1\lambda _0,\lambda _0^2).`$
It is the aim of this work to solve Eq. (The Renormalization Group Improvement of the QCD Static Potentials), and hence to provide the leading log (LL) ultrasoft RG improvement of the pNRQCD lagrangian in the static limit.

The last two equations in Eq. (The Renormalization Group Improvement of the QCD Static Potentials) are decoupled from the rest and are equal to zero at the order we are working. Therefore, we immediately obtain222Throughout the paper, we use $`\alpha _s(r)`$ as a shorthand for $`\alpha _s(\nu =1/r)`$ and similarly for any other running object at the scale $`\nu =1/r`$.

$$V_A(\nu )=V_A(r)\mathrm{and}V_B(\nu )=V_B(r).$$
(12)
The first two equations of Eq. (The Renormalization Group Improvement of the QCD Static Potentials) are equivalent to

$`\nu {\displaystyle \frac{d}{d\nu }}\left(\left({\displaystyle \frac{C_A}{2}}C_f\right)\alpha _{V_o}+C_f\alpha _{V_s}\right)`$ $`=`$ $`\gamma _{os}{\displaystyle \frac{\alpha _s}{\pi }}V_A^2\left(\left({\displaystyle \frac{C_A}{2}}C_f\right)\alpha _{V_o}+C_f\alpha _{V_s}\right)^3`$
$`\nu {\displaystyle \frac{d}{d\nu }}\left(\alpha _{V_o}\alpha _{V_s}\right)`$ $`=`$ $`0,`$ (13)
where

$$\gamma _{os}=\frac{C_A}{3}.$$
(14)
The second equation tells us that the combination $`\alpha _{V_o}\alpha _{V_s}`$ is RG-invariant at this order. The first equation can now be easily solved (note that in order to solve these equations with the demanded accuracy it was necessary to know the RG solution of $`V_A`$, which happened to be trivial). We obtain (where $`\beta _0=11C_A/34T_Fn_f/3`$, $`T_F=1/2`$ and $`n_f`$ is the number of light quarks):

$`\alpha _{V_s}(\nu )`$ $`=`$ $`\alpha _{V_s}(r){\displaystyle \frac{2}{3\gamma _{os}}}\left(\left({\displaystyle \frac{C_A}{2}}C_f\right)\alpha _{V_o}(r)+C_f\alpha _{V_s}(r)\right)`$
$`\times \left(1{\displaystyle \frac{1}{\sqrt{1\frac{4\gamma _{os}}{\beta _0}\left(\left(\frac{C_A}{2}C_f\right)\alpha _{V_o}(r)+C_f\alpha _{V_s}(r)\right)^2V_A^2(r)\mathrm{log}\left(\frac{\alpha _s(r)}{\alpha _s(\nu )}\right)}}}\right)`$
$`\alpha _{V_o}(\nu )`$ $`=`$ $`\alpha _{V_o}(r){\displaystyle \frac{2}{3\gamma _{os}}}\left(\left({\displaystyle \frac{C_A}{2}}C_f\right)\alpha _{V_o}(r)+C_f\alpha _{V_s}(r)\right)`$
$`\times \left(1{\displaystyle \frac{1}{\sqrt{1\frac{4\gamma _{os}}{\beta _0}\left(\left(\frac{C_A}{2}C_f\right)\alpha _{V_o}(r)+C_f\alpha _{V_s}(r)\right)^2V_A^2(r)\mathrm{log}\left(\frac{\alpha _s(r)}{\alpha _s(\nu )}\right)}}}\right),`$
which completes our results. These are exact up to $`O(\lambda _1^3(r)\left(\lambda _1^2(r)\left(\lambda _0(r)\mathrm{log}r\nu \right)^n\right)^m,\lambda _1(r)\lambda _0(r)\left(\lambda _1^2(r)\left(\lambda _0(r)\mathrm{log}r\nu \right)^n\right)^m)`$ where $`n=0,1,2\mathrm{}`$ and $`m=1,2\mathrm{}`$. At this point we would like to stress the simplicity of the calculation, which follows to a large extent from the formalism used.

In the above results the different matching coefficients can be considered to be independent (though assuming $`\lambda _1`$, $`\lambda _01`$ in order for our perturbative evaluation to make sense). If we want to perform a strict expansion in $`\alpha _\mathrm{s}`$, one has to use the perturbative relation between $`\lambda _1(r)`$, $`\lambda _1(r)`$ and $`\alpha _\mathrm{s}(r)`$: $`\lambda _1(r)=A_1\alpha _\mathrm{s}(r)+A_2\alpha _\mathrm{s}^2(r)+\mathrm{}`$ and $`\lambda _1(r)=1+B_1\alpha _\mathrm{s}(r)+\mathrm{}`$. Since $`\alpha _{V_s}`$ and $`\alpha _{V_o}`$ are known at two-loop accuracy , Eq. (The Renormalization Group Improvement of the QCD Static Potentials) is known with the following accuracy

$`\alpha _{V_s}(\nu )`$ $`=`$ $`\alpha _{V_s}^{(2\mathrm{loops})}(r)+{\displaystyle \frac{C_A^3}{6\beta _0}}\alpha _\mathrm{s}^3(r)\mathrm{log}\left({\displaystyle \frac{\alpha _s(r)}{\alpha _s(\nu )}}\right)+O(\alpha _\mathrm{s}(r)^{4+n}\mathrm{log}^nr\nu )`$ (16)
$`\alpha _{V_o}(\nu )`$ $`=`$ $`\alpha _{V_o}^{(2\mathrm{loops})}(r)+{\displaystyle \frac{C_A^3}{6\beta _0}}\alpha _\mathrm{s}^3(r)\mathrm{log}\left({\displaystyle \frac{\alpha _s(r)}{\alpha _s(\nu )}}\right)+O(\alpha _\mathrm{s}(r)^{4+n}\mathrm{log}^nr\nu ),`$
where $`n=0,1,2,\mathrm{}`$.

The above equation represents the complete three-loop RG improvement of the static potentials. When the running $`\alpha _s(r)`$ is substituted by its three-loop expression above and expanded, all the $`\mathrm{log}r\nu `$ in the three-loop static potentials are obtained, including the infrared logs of . More explicitly, if we write $`\lambda _1=\lambda _1(r,\nu ,\alpha _\mathrm{s}(\nu ))`$, Eq. (16) provides the correct $`\alpha _\mathrm{s}^{1+n}(\nu )\mathrm{log}^nr\nu `$, $`\alpha _\mathrm{s}^{2+n}(\nu )\mathrm{log}^nr\nu `$, $`\alpha _\mathrm{s}^{3+n}(\nu )\mathrm{log}^nr\nu `$ terms at any power of $`n`$. Note that such accuracy is not achieved by only replacing $`\alpha _s(r)`$ by its three-loop running expression in the two-loop calculation of the potential, as it is sometimes done in the literature  (see also ).

The Lagrangian (1) is suitable for the study of static systems. In particular, we may be interested in computing the energy of two infinitely heavy (static) sources separated at a distance $`r`$ in a singlet configuration. This is, indeed, the object computed in lattice simulations and usually referred as the static potential. Within our formalism, this energy corresponds to the pole of the singlet-singlet correlator. In the energy, the scale dependence $`\nu `$ of $`V_s`$ gets cancelled by ultrasoft contributions of $`O(\alpha _\mathrm{s}(r)/r)`$. Therefore, by lowering the scale $`\nu `$ in $`V_s`$ to values of $`O(\alpha _\mathrm{s}(r)/r)`$, all the large logs arising from the ratio between the soft and ultrasoft scale are resummed and the energy becomes, at the accuracy we are working, equal to $`V_s`$ with $`\nu =\alpha _\mathrm{s}(r)/r`$ (up to finite terms). Now we would like to give some numerical estimates of our results (we fix $`\nu =\alpha _\mathrm{s}(r)/r`$ in what follows). In Fig. 1, we plot $`\alpha _{V_s}`$ versus $`r`$ (GeV), within different approximations. If we compare the last term in Eq. (16) with the single leading-log result obtained in , we can see a sizeable correction of the same order of magnitude. If for definiteness we choose $`r^1=2\mathrm{GeV}`$, Eq. (16) gives a correction of around 3%, whereas the single leading-log term gives a correction of around 1%. This shows the necessity to RG-improve the single leading logs. In any case, as we can see from Fig. 1 and the above results, the correction is rather tiny whith respect to the total value of $`\alpha _{V_S}`$. Equation (The Renormalization Group Improvement of the QCD Static Potentials), however, produces a much more sizeable correction, as we can see in Fig. 1. If we again take $`r^1=2\mathrm{GeV}`$ the correction is of around 11%.

In all the cases the new results lower the value of $`\alpha _{V_s}`$, reducing the existing discrepancies between the perturbative results and the lattice simulations . This is specially so when using Eq. (The Renormalization Group Improvement of the QCD Static Potentials). Although the good behaviour of $`\alpha _{V_s}`$ using Eq. (The Renormalization Group Improvement of the QCD Static Potentials) is certainly appealing, we should bear in mind that around the $`1\mathrm{GeV}`$ region $`\lambda _1(r)1`$ and hence perturbation theory becomes unreliable. This is so specially in the perturbative relation between $`\alpha _{V_s}(r)`$ and $`\alpha _\mathrm{s}(r)`$ and it is usually associated to renormalon effects . This point should be better understood before a detailed study about the impact of the RG improvement can be done.

Since for $`\alpha _{V_o}(r)`$ only the one-loop expression is available, we refrain from performing a similar study for it (note that in the numerical analysis above we have used the one-loop expression of $`\alpha _{V_o}(r)`$ in Eq. (The Renormalization Group Improvement of the QCD Static Potentials)).

One could also consider non-perturbative effects in the static case when $`1/r\mathrm{\Lambda }_{\mathrm{QCD}}`$ (see  for a more general discussion). Here we only mention that when $`\alpha _s(r)/r\mathrm{\Lambda }_{\mathrm{QCD}}`$ the leading non-perturbative contribution is proportional to $`r^3\alpha _sFF/\alpha _s(r)`$ , whereas for $`\alpha _s(r)/r\mathrm{\Lambda }_{\mathrm{QCD}}`$ one has a non-perturbative contribution proportional to $`r^2`$ times a non-local correlator of two chromoelectric fields with multiple potential insertions of $`O(\alpha _\mathrm{s}(r)/r)`$.

Our results are also relevant to actual physical systems composed of a quark and an antiquark with very large but finite mass. However, in order to achieve, for instance, an $`O(m\alpha _\mathrm{s}^{4+n}\mathrm{log}^n\alpha _\mathrm{s})`$ accuracy in the binding energy of those systems, the RG improvement of the $`1/m`$ and $`1/m^2`$ potentials is also necessary. Since local field redefinitions allow to reshuffle contributions from a given order in $`1/m`$ to another , a meaningful outcome can only be obtained when all the contributions from the various potentials are taken into account. Hence, we restrict ourselves here to present a few numerical estimates on the impact of the RG-improved static potentials for some typical scales one can find in the $`\mathrm{{\rm Y}}(1S)`$ and $`t`$-$`\overline{t}`$ systems. In particular, for the $`\mathrm{{\rm Y}}(1S)`$, for which typical soft scales are of $`O(2\mathrm{GeV})`$, the discussion of Fig. 1 applies. For $`t`$-$`\overline{t}`$ systems, in order to give an estimate, we take $`r^1=20\mathrm{GeV}`$ ($`n_f=5`$, $`\mathrm{\Lambda }_{\mathrm{QCD}}^{\mathrm{three}\mathrm{loops}}=0.2`$). We obtain that the corrections are of order 0.4%, 0.5%, 1%, if we consider the single leading-log result, Eq. (16) and Eq. (The Renormalization Group Improvement of the QCD Static Potentials), respectively.

Before closing, let us mention that in the vNRQCD approach it appears to be crucial that ultrasoft and soft gluons run from a scale $`mv^2`$ and $`mv`$, respectively, to the scale $`m`$. In the static system, the scale $`m`$ does not exist, and hence it is not clear to us how one should proceed in the above-mentioned approach. Notice also that the difficulties pointed out in  concerning a naïve RG improvement in two stages do not apply to the static case, since here only one stage is involved, namely the RG improvement between NRQCD and pNRQCD.

Acknowledgements

We thank M. Beneke, J. Kuti, A. Manohar, I. Stewart and A. Vairo for stimulating discussions. We also thank G. Bali for sharing his lattice data with us. A.P. acknowledges the TMR contract No. ERBFMBICT983405 and J.S. the financial support from the CICYT (Spain), contract AEN98-0431, the CIRIT (Catalonia), contract 1998SGR 00026, and the grant BGP-08 (Catalonia). J. S. thanks A. Manohar and the HEP group at UCSD for their warm hospitality while this work was carried out.


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# Initial-Final State Subspace of the SU(n) Gauge Theory with Explicit Gauge Field Mass Term

## Abstract

As a part of our study on the SU(n) gauge theory with explicit gauge field mass term this paper is devoted to form the Gupta-Bleuler subspace of the initial-final states in the scattering process.

PACS numbers: 03.65.Db, 03.80.+r, 11.20.Dj

We proved in Ref.  that the explicit gauge field term is harmless to the renormalisability of the SU(n) gauge theory. Furthermore we developed a method in in Ref.  to construct the scattering matrix with the renormalized field functions as basical variables. In this paper we will show how to form the Gupta-Bleuler subspace of the initial-final states in the scattering process.

As was pointed out in section 2, the particles in the initial or final states are described by the following Lagrangian and Lorentz condition:

$`_0={\displaystyle \frac{1}{4}}F_{a\mu \nu }^{[0]}F_a^{[0]\mu \nu }+{\displaystyle \frac{1}{2}}M^2A_{a\mu }A_a^\mu +_\psi \left(_\mu \overline{\omega }_a(x)\right)^\mu \omega _a(x),`$ (1)
$`^\mu A_{a\mu }=0,`$ (2)
where $`A_{a\mu },\omega _a,\overline{\omega }_a`$ stand for the renormalized gauge and ghost field functions. $`M`$ is the renormalized mass parameter of the gauge fields. $`F_{a\mu \nu }^{[0]}`$ is defined by

$`F_{a\mu \nu }^{[0]}(x)=_\mu A_{a\nu }(x)_\nu A_{a\mu }(x).`$ (3)
According to the operator description of Ref.  we should keep the ghost term in equation (1) and form the initial-final state subspace by following the Gupta-Bleuler quantization method. To this end we first use the Lorentz and modify (1) into

$`\stackrel{~}{}_0(x)=_{GB}(x)+{\displaystyle \frac{1}{2}}M^2A_{a\mu }(x)A_a^\mu (x)+_\psi (x)\left(_\mu \overline{\omega }_a(x)\right)^\mu \omega _a(x),`$ (4)
where $`_{GB}(x)`$ is a Gupta–Bleuler Lagrangian

$$_{GB}(x)=\frac{1}{4}F_{a\mu \nu }^{[0]}F_a^{[0]\mu \nu }\frac{1}{2}\left(^\mu A_{a\mu }\right)^2.$$

Then we disregard the Lorentz condition and perform a canonical quantization with $`\stackrel{~}{}_0(x)`$ and define the corresponding Hamiltonian operator $`H_0`$ and field operators. Moreover we have to choose the so-called physical states and define a physical initial-final state subspace with the help of the Lorentz condition and the residual symmetry. We certainly expect the ghost particles to be excluded from appearing in the initial-final states.

Assume that the operators of $`\omega _a(x)`$ are anti-hermitian and therefore the operators of $`\overline{\omega }_a(x)`$ is hermitian. Let $`\omega _a^{(1)}(x)`$, $`\omega _a^{(2)}(x)`$ stand for $`\overline{\omega }_a(x)`$, $`i\omega _a(x)`$ and $`\mathrm{\Pi }_a^{(1)}`$, $`\mathrm{\Pi }_a^{(2)}`$, $`\mathrm{\Pi }_{a\mu }`$ stand for the canonical momenta conjugate to $`\omega _a^{(1)}(x)`$, $`\omega _a^{(2)}(x)`$, $`A_a^\mu `$ respectively. Thus the operators of these quantities in the Schrodinger picture are

$`A_{a\mu }(𝐱)={\displaystyle \frac{d^3k}{\sqrt{2\mathrm{\Omega }(2\pi )^3}}\left[a_{a\mu }(𝐤)e^{i𝐤𝐱}+a_{a\mu }^{}(𝐤)e^{i𝐤𝐱}\right]},`$ (5)
$`\mathrm{\Pi }_{a\mu }(𝐱)={\displaystyle \frac{id^3k}{\sqrt{(2\pi )^3}}\sqrt{\frac{\mathrm{\Omega }}{2}}\left[a_{a\mu }(𝐤)e^{i𝐤𝐱}a_{a\mu }^{}(𝐤)e^{i𝐤𝐱}\right]},`$ (6)
$`\omega _a^{(1)}(𝐱)={\displaystyle \frac{d^3k}{\sqrt{2|𝐤|(2\pi )^3}}\left[\overline{C}_a(𝐤)e^{i𝐤𝐱}+\overline{C}_a^{}(𝐤)e^{i𝐤𝐱}\right]},`$ (7)
$`\mathrm{\Pi }_a^{(1)}(𝐱)={\displaystyle \frac{(i)d^3k}{\sqrt{(2\pi )^3}}\sqrt{\frac{|𝐤|}{2}}\left[C_a(𝐤)e^{i𝐤𝐱}+C_a^{}(𝐤)e^{i𝐤𝐱}\right]},`$ (8)
$`\omega _a^{(2)}(𝐱)={\displaystyle \frac{(i)d^3k}{\sqrt{2|𝐤|(2\pi )^3}}\left[C_a(𝐤)e^{i𝐤𝐱}C_a^{}(𝐤)e^{i𝐤𝐱}\right]},`$ (9)
$`\mathrm{\Pi }_a^{(2)}(𝐱)={\displaystyle \frac{d^3k}{\sqrt{(2\pi )^3}}\sqrt{\frac{|𝐤|}{2}}\left[\overline{C}_a(𝐤)e^{i𝐤𝐱}\overline{C}_a^{}(𝐤)e^{i𝐤𝐱}\right]},`$ (10)
$`H_0=g^{\mu \nu }{\displaystyle d^3k\mathrm{\Omega }(|𝐤|)a_{a\mu }^{}(𝐤)a_{a\nu }(𝐤)}+{\displaystyle d^3k|𝐤|\left\{\overline{C}_a^{}(𝐤)C_a(𝐤)+C_a^{}(𝐤)\overline{C}_a(𝐤)\right\}}+H_\psi ^0,`$ (11)
where

$`\mathrm{\Omega }(|𝐤|)=\sqrt{M^2+|𝐤|^2},`$ (12)
$`[a_{a\mu }(𝐤),a_{b\nu }^{}(𝐤^{})]=g_{\mu \nu }\delta _{ab}\delta ^3(𝐤𝐤^{}),`$ (13)
$`[a_{a\mu }(𝐤),a_{b\nu }(𝐤^{})]=[a_{a\mu }^{}(𝐤),a_{b\nu }^{}(𝐤^{})]=0,`$ (14)
$`[\overline{C}_a(𝐤),C_b^{}(𝐤^{})]_+=[C_a(𝐤),\overline{C}_b^{}(𝐤^{})]_+=\delta _{ab}\delta ^3(𝐤𝐤^{}),`$ (15)
$`[C_a(𝐤),C_b(𝐤^{})]_+=[\overline{C}_a(𝐤),\overline{C}_b(𝐤^{})]_+=[C_a(𝐤),\overline{C}_b(𝐤^{})]_+`$
$`=[\overline{C}_a(𝐤),\overline{C}_b^{}(𝐤^{})]_+=[C_a(𝐤),C_b^{}(𝐤^{})]_+=0.`$ (16)
The restriction of the Lorentz condition on a physical state $`|\mathrm{\Psi }_{ph}`$ can be expressed as

$`k^\mu a_{a\mu }(𝐤)|\mathrm{\Psi }_{ph}=0(k^0=\mathrm{\Omega }(|𝐤|)).`$ (17)
For a single particle state with the polarization vector $`\epsilon ^\mu (𝐤)`$

$`\epsilon ^\mu (𝐤,\lambda )a_{a\mu }^{}(𝐤)|0`$ (18)
Eq. (17) gives

$`k_\mu \epsilon ^\mu (𝐤,\lambda )=0.`$ (19)
According to this condition two transversal polarization states ($`\lambda =1,2`$) and a longitudinal polarization state ($`\lambda =3`$) are allowed to be present for each k.

Since $`^\mu _\mu \omega _a(x)=0`$ the theory we are treating is invariant under the infinitesimal transformation

$`\delta A_{a\mu }(x)=\delta \zeta _\mu \omega _a(x),\delta \omega _a(x)=0,\delta \overline{\omega }_a(x)=0,\delta \psi (x)=0,`$ (20)
where $`\delta \zeta `$ is an infinitesimal fermionic real constant. Similarly, since $`^\mu _\mu \omega _a(x)=0`$ the theory is also invariant under the transformation

$`\delta A_{a\mu }(x)=\delta \zeta _\mu \overline{\omega }_a(x),\delta \omega _a(x)=0,\delta \overline{\omega }_a(x)=0,\delta \psi (x)=0.`$ (21)
This is the residual symmetry mentioned above. Under such a kind of transformations a physical state should become an equivalent state. Particularly $`\epsilon ^\mu (𝐤,\lambda )\delta a_{a\mu }^{}(𝐤)|0`$ should be equivalent to zero, where $`\delta a_{a\mu }^{}(𝐤)`$ is determined by

$`\delta A_{a\mu }(𝐱)=\delta \zeta \left[_\mu \omega _a\right]_{t=0},`$ (22)
or by

$`\delta A_{a\mu }(𝐱)=\delta \zeta \left[_\mu \overline{\omega }_a\right]_{t=0}.`$ (23)
From (22), one has

$`\delta a_{a\mu }^{}(𝐤)=i\delta \zeta \stackrel{~}{k}_\mu \sqrt{\mathrm{\Omega }/|𝐤|}C_a^{}(𝐤).`$ (24)
where the components of $`\stackrel{~}{k}_\mu `$ are

$`\stackrel{~}{k}_0=|𝐤|,\stackrel{~}{k}_l=k_l.`$ (25)
Similarly from (23), one has

$`\delta a_{a\mu }^{}(𝐤)=i\delta \zeta \stackrel{~}{k}_\mu \sqrt{\mathrm{\Omega }/|𝐤|}\overline{C}_a^{}(𝐤).`$ (26)
It follows that $`C_a^{}(𝐤)|0`$ and $`\overline{C}_a^{}(𝐤)|0`$ should be equivalent to zero.

In conclusion, the initial-final state subspace is formed by all the physical states. A physical state can only contain material particles, transversal polarization or longitudinal polarization gauge Bosons and does not contain ghost particles.

We are grateful to Professor Yang Li-ming for helpful discussions. This work was supported in part by National Natural Science Foundation of China (19875002) and supported in part by Doctoral Program Foundation of the Institution of Higher Education of China.

References

 Ze-sen Yang, Zhining Zhou, Yushu Zhong and Xianhui Li, hep-th/9912046.

 Ze-sen Yang, Xianhui Li, Zhining Zhou and Yushu Zhong, hep-th/9912034.