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# The Electrostatic Persistence Length of Polymers beyond the OSF Limit

## 1 Introduction

The theoretical understanding of macromolecules carrying ionizable groups is far from complete BarratJoanny\_acp\_96 ; Ullner\_handbook\_02 . In spite of the long range of the interactions, the systems are often discussed using analogies to neutral polymers. A prominent example is the concept of an electrostatic persistence length, which was introduced more than 20 years ago by Odijk Odijk\_jpspp\_77  and by Skolnick and Fixman SkolnickFixman\_mm\_77  (OSF). They considered a semiflexible polymer or wormlike chain (WLC) with intrinsic persistence length $`l_0`$ and Debye-Hückel (DH) screened electrostatic interactions $`U_{DH}/k_BT=(q^2l_B/r)\mathrm{exp}(\kappa r)`$ between charges $`q/e`$ spaced at regular intervals $`A`$ along the chain. The Bjerrum length $`ł_B`$ characterizes the strength of the electrostatic interactions and is defined as the distance where the Coulomb energy of two unit charges $`e`$ is equal to $`k_BT`$. Due to the presence of mobile ions the bare Coulomb interaction is cut off beyond the screening length $`\kappa ^1`$. OSF were interested in bending fluctuations and considered the resulting increase of the electrostatic energy relative to the straight ground state. In the (“OSF”) limit $`\kappa ^1l_0`$ where the screening length is smaller than the intrinsic persistence length of the chain and to lowest order in the local curvature, the Debye–Hückel interaction makes an additive contribution to the bending rigidity. As a consequence, a WLC with DH interactions (DHWLC) behaves in this limit on large length scales like an ordinary WLC with renormalized persistence length

$`l_p=l_0+l_{OSF}`$ (1)
$`l_{OSF}={\displaystyle \frac{q^2l_B}{4A^2\kappa ^2}}`$ (2)
Ever since, there has been a lively debate on how to extend the theory to parameter ranges beyond the OSF limit $`\kappa ^1l_0`$. Barrat and Joanny (BJ)BarratJoanny\_epl\_93  have shown that the original OSF derivation breaks down, if the chains start to bend significantly on length scales comparable to the screening length. As a consequence, Eq. (2) cannot simply remain valid beyond the OSF limit as was sometimes speculated Odijk\_jpspp\_78 . Two main scenarios, which we denote by “OSFKK ” and “KMBJ ” after the initials of the main authors, have been discussed in the literature:

According to Khokhlov and Khachaturian (KK) KhokhlovKhachaturian\_pol\_82  the OSF theory can be applied to a “stretched chain of polyelectrolyte blobs”, a concept introduced by de Gennes et al. GPVB\_jp\_76  to describe the behavior of weakly charged flexible polyelectrolytes in the absence of screening. The persistence length of the blob chain is then calculated from Eq. (2) using suitably renormalized parameters.

Refinements by Muthukumar Muthukumar\_jcp\_87 ; Muthukumar\_jcp\_96 ; Muthukumar\_jcp\_01  of the original theory of Katchalsky Katchalsky\_ahca\_48  treat electrostatic interactions in strict analogy to short-range excluded volume interactions. Quite interestingly, the results are consistent with the scaling picture of de Gennes et al. GPVB\_jp\_76  in the two limits of strong and vanishing screening. Moreover, they are supported by recent calculations by BJ and others BarratJoanny\_epl\_93 ; Ha\_mm\_95  who determined the persistence length of the blob chain in a variational procedure and found $`l_e\kappa ^1`$.

In addition, there is a number of recent theories which fall into neither of the two classes outlined above VilgisWilder\_ctps\_98 ; WilderVilgis\_pre\_98 ; LiverpoolStapper\_epl\_97 ; LiverpoolStapper\_epje\_01 ; HansenPodgornik\_jcp\_01 . While there is a growing consensus among theoreticians that the OSFKK result is asymptotically correct LiWitten\_mm\_95 ; Ha\_jcp\_99 ; NetzOrland\_epjb\_99 , experiments Tricot\_mm\_84 ; Reed\_mm\_91 ; Foerster\_jpc\_92 ; FoersterSchmidt\_aps\_95 ; Beer\_mm\_97  as well as computer simulations Micka\_pre\_96 ; Ullner\_jcp\_97 ; Ullner\_mm\_02  have consistently provided evidence for a comparatively weak $`\kappa `$-dependence of the electrostatic presistence length.

The purpose of the present paper is to shed some new light on this problem by combining a scaling analysis with large scale Monte Carlo simulations. We reexamine the KMBJ and the OSFKK theory in order to extract guidance for the data analysis and the choice of simulation parameters. As a result we are able (i) to rule out the KMBJ theory, (ii) to provide benchmark results for analytical solutions of the DHWLC model as well as (iii) for a comparison to experiments in order to clarify if the systems under consideration are actually described by the DHWLC model or if additional effects such as solvent quality or counter-ion condensation need to be taken into account as well.

The paper is organized as follows: In section 2 we review the predictions of the KMBJ and OSFKK theories, followed by a discussion in section 3 of how experiments and simulations should be set up and analyzed in order to discriminate between the two scaling pictures. Details of our Monte Carlo simulations can be found in in section 4. We present our results in section 5 and close with a brief discussion.

## 2 Scaling theories of intrinsically flexible Debye–Hückel chains

The DHWLC is characterized by the following set of parameters: $`q`$, $`l_B`$, $`\kappa `$, $`A`$, $`f`$, $`l_0`$, and $`L_{tot}`$, where $`L_{tot}`$ denotes the total chain length and $`f1`$ the fraction of ionized charged groups which needs to be determined independently for experimental systems. Setting $`f=l_B/A`$ is a rough way of accounting for Manning condensation BarratJoanny\_acp\_96  of counter ions in cases where $`l_B<A`$. Correlation functions can be calculated for chain segments with arbitrary contour length $`L<L_{tot}`$. We focus on the non-OSF limit $`l_B,A,l_0\kappa ^1\sqrt{r^2(L_{tot})}`$ where the screening length is larger than all microscopic length scales of the polymer model but smaller than the size of the entire chain.

For an understanding of the physics, some of these length scales and parameters are less relevant than others. For example, the actual distribution of the charges on the chain should be unimportant as long as $`A\kappa ^1`$. In our simulations we use discrete charges spaced by a distance equal to the intrinsic persistence length, while the scaling arguments assume a continuous charge distribution. Similarly, in the non-OSF limit with $`l_0\kappa ^1`$ the physics should not depend on the details of the WLC crossover from rigid rod to random coil behavior for $`Ll_0`$. In our simulations we therefore use freely jointed chains (FJC) whose (Kuhn) bond length $`b`$ corresponds (up to a henceforth neglected factor of two) to the persistence length of a WLC. Finally, it is convenient to consider the limit of infinite total chain length in order to eliminate the $`L_{tot}`$ dependence. Again the practical limitation to $`N_{tot}=L_{tot}/b=4096`$ segments should be unimportant, since our chains always fulfill the condition $`\kappa ^1\sqrt{r^2(L_{tot})}`$.

The remaining independent parameters (the line charge density $`fq/A`$, $`l_B`$, $`\kappa `$, $`l_0`$ and $`L`$) can be reduced further using the notion of a “polyelectrolyte blob” which was introduced by de Gennes et al. GPVB\_jp\_76  to describe the crossover from locally unchanged chain statistics to stretching on long length scales.

Consider first weakly charged flexible polyelectrolytes, where the electrostatic interactions are irrelevant on the length scales comparable to the intrinsic persistence length $`l_0`$. On larger length scales an undisturbed WLC with a contour length $`L`$ has a spatial extension $`r^2=2Ll_0`$. Neglecting prefactors, the electrostatic energy of such a chain is given by $`U_e/k_BTq^2(fL/A)^2l_B/\sqrt{r^2}`$. Electrostatic interactions become relevant for $`U_e/k_BT1`$ or chain lengths $`L`$ exceeding

$`l_g`$ $`=`$ $`l_0^{1/3}\left({\displaystyle \frac{A^2}{f^2q^2l_B}}\right)^{2/3}`$ (3)
and whose spatial extension is given by

$`\xi `$ $`=`$ $`l_0^{2/3}\left({\displaystyle \frac{A^2}{f^2q^2l_B}}\right)^{1/3}.`$ (4)
However, this derivation breaks down for strongly interacting systems where the contour length per blob becomes smaller than the intrinsic persistence length. In this case, a similar argument can be made for a WLC with $`L<l_0`$ and $`r^2=L^2`$ yielding

$$l_g=\xi =\frac{A^2}{q^2f^2l_B}.$$
(5)
Both definitions match for $`l_g=l_0`$, hiding a subtle crossover Ha\_jcp\_99  behind a crudely renormalized system of units. Throughout the paper all quantities will be expressed using these natural units of contour length and spatial distance. On a scaling level, they become a function of only two dimensionless parameters: the reduced chain or segment length

$$X=L/l_g$$
(6)
and the reduced screening length

$$Y=(\kappa \xi )^1.$$
(7)
In the model under consideration the electrostatic interactions are purely repulsive. Therefore the chains are always extended relative to the neutral case. For $`\kappa l_B1`$ the details of the process are quite involved and difficult to treat from first principles. The approximation schemes used are often based on mechanical analogies such as stretching, bending and swelling due to short-range excluded volume interactions and have been reviewed in Ref. BarratJoanny\_acp\_96 ; Ullner\_handbook\_02 . We have summarized the various predictions in terms of a schematic map of the $`XY`$ parameter space (Figure 1). Before we discuss the controversial parts, we first present those aspects which seem well understood:

* The Debye–Hückel interaction is irrelevant inside the electrostatic blob, i.e. for weakly charged chains

$$r^2/\xi ^2X\text{for }X<1\text{.}$$
(8)
For strongly charged chains, this regime does not exist.
* In the absence of screening, when the monomers interact via an infinite range Coulomb potential, the chains are stretched into a “blob pole”:

$$r^2/\xi ^2X^2\text{for }1<X<\mathrm{}\text{ and }Y\mathrm{}$$
(9)
In Figure 1 we have marked the line dividing these two regimes as “GPVB” after the initials of the authors of Ref. GPVB\_jp\_76  where the notion of the electrostatic blob was introduced.
* For sufficiently long chains, the Debye–Hückel interaction becomes effectively short–ranged, leading to self-avoiding walk (SAW) behavior

$$r^2/\xi ^2X^{2\nu }\text{for }0<Y<\mathrm{}\text{ and }X\mathrm{}$$
(10)
where $`\nu 3/5`$ is the usual Flory exponent.
* For strong screening with $`q^2l_B<\kappa ^1<A`$ the Debye–Hückel interaction reduces to an ordinary excluded volume potential with a second virial coefficient $`vq^2l_B\kappa ^2`$ between charges. Using a conventional Flory argument to balance the two-body repulsion $`v(fL/A)^2/R_F^3`$ with the entropic elasticity of a Gaussian chain $`R_F^2/(Ll_0)`$, one obtains:

$$r^2/\xi ^2\{\begin{array}{cc}X\hfill & \text{for }X<Y^4\hfill \\ Y^{4/5}X^{6/5}\hfill & \text{for }X>Y^4\hfill \end{array}\text{for }Y1$$
(11)
In Figure 1 the corresponding line, beyond which the short range excluded volume interaction becomes relevant, is marked as “F”.

The controversial parts of the phase diagram concern the crossover from the blob pole to the self-avoiding walk regime. The problem is often treated in analogy to a simple WLC. With an Onsager virial coefficient $`vl_p^2d`$ between rigid segments of length $`l_p`$ and diameter $`d`$, excluded volume effects become relevant beyond a “Flory length” $`l_F=l_p^3/d^2`$ leading to a Flory radius of $`R_F^2d^{2/5}l_p^{8/5}(L/l_p)^{6/5}`$. In the case of the blob chain, the diameter of the electrostatically excluded volume is given by $`d\kappa ^1`$ Odijk\_jpspp\_78 ; FixmanSkolnick\_mm\_78 . However, there is disagreement with respect to the $`\kappa `$–dependence of the electrostatic persistence length $`l_e`$.

* Variational approaches such as the theory of Barrat and Joanny (BJ) often predict $`l_ed\kappa ^1`$. As a consequence, $`l_F=l_p=\kappa ^1`$ so that there is a direct crossover from the stiff blob chain to a SAW regime when the contour length $`\xi \frac{N}{g}`$ of the blob chain reaches the screening length $`\kappa ^1`$. Using dimensionless units this corresponds to $`X=N/g=l_F/\xi =l_p/\xi =1/(\kappa \xi )=Y`$ (the dotted line in Figure 1 marked “BJ”). The result

$$r^2/\xi ^2Y^{4/5}X^{6/5}\text{for }X>Y\text{ and }Y1$$
(12)
is identical to Eq. (11). On a scaling level, the predictions of the BJ theory coincide with those of the excluded volume theories of Katchalsky Katchalsky\_ahca\_48  and Muthukumar Muthukumar\_jcp\_87 ; Muthukumar\_jcp\_96 ; Muthukumar\_jcp\_01 .
* Most theories favour the relation $`l_e\xi ^1\kappa ^2`$ first obtained by Khokhlov and Khachaturian (KK). KK argued that the OSF result Eq. (2) should also apply to a stretched chain of blobs with line charge density $`fql_g/(A\xi )`$ so that $`l_e/\xi =1/(\kappa \xi )^2=Y^2`$. Since $`l_ed`$, the resulting phase diagram is considerably more complicated. The blob chain starts to bend for reduced segment lengths $`X`$ exceeding $`l_p/\xi =l_e/\xi =Y^2`$ (the “$`\mathrm{KK}_1`$” line in Figure 1), while excluded volume effects become relevant beyond $`l_F/\xi =1/(\kappa \xi )^4=Y^4`$ (“$`\mathrm{KK}_2`$”).

$$r^2/\xi ^2\{\begin{array}{cc}Y^2X\hfill & \text{for }Y^2<X<Y^4\hfill \\ Y^{6/5}X^{6/5}\hfill & \text{for }X>Y^4\hfill \end{array}\text{for }Y1$$
(13)
Finally, and in contrast to the KMBJ theory, the OSFKK approach implies another crossover (“$`\mathrm{KK}_3`$”) within the SAW regime at $`Y=1`$ from Eq. (13) to Eq. (11).

## 3 Implications for Data Production and Analysis

In general, scaling theories make two kinds of predictions: (i) about the existence of characteristic length scales or crossover lines in conformation space and (ii) about the asymptotic behavior of observables in the areas between these crossover lines. In principle, attempts at refutation can aim at either type of prediction. However, in the present case the identification of asymptotic exponents turns out to be particularly difficult. Apart from numerical prefactors and logarithmic corrections 111For example, in the absence of screening the long-range Coulomb interactions along the blob pole create a tension which grows logarithmically with the chain length $`N`$. As a consequence, the blob diameter is reduced and the chains grow with $`R_gN\mathrm{log}^{1/3}(N)`$. In particular, a $`N`$ monomer segment of a longer chain will always be more extended than a $`N`$ monomer chain whereby the deformation is strongest for segments located near the center of the longer polymer GPVB\_jp\_76 ; CastelnovoSensJoanny\_epje\_00 . In the presence of screening, this effect leads on the one hand to an increase of the contour length of the blob chain. On the other hand, the correspondingly reduced line charge density results in a reduction of the OSFKK persistence length. Similarly, but neglecting the stretching, there are logarithmic corrections to the electrostatically excluded volume around the blob chain FixmanSkolnick\_mm\_78 . Moreover, although fairly robust, the Flory argument used to estimate the excluded volume effects is far from exact. In addition to the aforementioned crossovers, a complete theory will have to account for all of these effects. one is faced with four problems:

* Although the various regimes predicted by the KMBJ and the OSFKK theory are characterized by different combinations of powers of $`X`$ and $`Y`$, the exponents are often similar and the absolute differences between the predicted chain extensions relatively small.
* At least on a scaling level all crossover lines meet at $`X=Y=1`$ for chain and screening length of the order of the diameter of the polyelectrolyte blob. In the case of the OSFKK theory some of the predicted regimes are extremely narrow in the sense that chain lengths of $`X=10^4`$ blobs are required for a width of one order of magnitude in $`Y`$-direction. This validity range would seem to be the absolute minimum for identifying power law behavior.
* The crossover lines are neither parallel to each other nor to the “natural” $`X`$ and $`Y`$ directions of variations of chain and screening length respectively.
* In particular, results will be influenced by the finite total length $`L_{tot}`$ of polyelectrolyte chains studied in experiments or simulations. The importance of these effects varies with the ratio of the screening length $`Y`$ and the contour length $`X`$ of the blob chain. As a consequence, they risk to mask the asymptotic $`Y`$-dependence of observables such as the electrostatic persistence length, if they are evaluated for chains with fixed $`L_{tot}`$.

Quite obviously, the discrimination between the two scaling pictures requires the investigation of chains whose effective length $`X`$ is as large as possible. In addition one should rely on those observables and data representations which are most sensitive to the differences between the theories and least sensitive to the omitted constants, corrections and crossovers. In the following we discuss the analysis of data for internal distances and for the tangent correlation function. In particular, we will argue that it is relatively easy to discard the KMBJ picture using simple scaling plots, while the verification of some of the predictions by the OSFKK theory requires astronomical chain lengths.

Consider first the scaling predictions Eqs. (8) to (13) for the mean square internal distances at reduced screening lengths $`Y>1`$. Describing the GPVB crossover to the blob pole within the chain-under-tension model GPVB\_jp\_76 ; BarratBoyer\_jp2\_93 , Eqs. (8) and (9) can be combined as $`r^2/\xi ^2=X+X^2`$. Taking this into account, the KMBJ theory suggests that all data points should collapse when plotted in the following manner as a function of the KMBJ persistence length:

$$\frac{r^2(Z=X/Y)/\xi ^2X}{X^2}\{\begin{array}{cc}1\hfill & \text{for }Z<1\hfill \\ Z^{4/5}\hfill & \text{for }Z>1\hfill \end{array}$$
(14)
In contrast, the OSFKK theory predicts data collapse, if the segment lengths are rescaled with the OSFKK persistence length $`Y^2`$, and a breakdown of scaling for segment lengths approaching the Flory length $`Y^4`$:

$$\frac{r^2(Z=X/Y^2)/\xi ^2X}{X^2}\{\begin{array}{cc}1\hfill & \text{for }Z<1\hfill \\ Z^1\hfill & \text{for }1<Z<Y^2\hfill \\ Y^{2/5}Z^{4/5}\hfill & \text{for }Y^2<Z\hfill \end{array}$$
(15)
The predictions of the two scaling theories differ most strongly for chain radii along the $`Y=X^{1/2}`$ $`\mathrm{KK}_1`$ line for segment lengths equal to the OSFKK persistence length. In the KMBJ theory, this line is already deep in the SAW regime. Eqs. (12) and (13) imply

$$\frac{r^2(X,Y=X^{1/2})}{X\xi ^2}\{\begin{array}{cc}X^{3/5}\hfill & \text{(KMBJ )}\hfill \\ X\hfill & \text{(OSFKK )}\hfill \end{array}$$
(16)
Thus the ratio $`r^2_{OSFKK}/r^2_{KMBJ}=X^{2/5}`$ is fairly small and $`X=10^{5/2}`$ blobs are required for this ratio to become of order 10. For comparision, both theories predict full extension along the KMBJ line

$$\frac{r^2(X,Y=X)}{X\xi ^2}\{\begin{array}{cc}X\hfill & \text{(KMBJ )}\hfill \\ X\hfill & \text{(OSFKK )}\hfill \end{array}$$
(17)
and differ only by a factor of $`r^2_{OSFKK}/r^2_{KMBJ}=X^{1/10}`$ along the $`\mathrm{KK}_2`$ line

$$\frac{r^2(X,Y=X^{1/4})}{X\xi ^2}\{\begin{array}{cc}X^{2/5}\hfill & \text{(KMBJ )}\hfill \\ X^{1/2}\hfill & \text{(OSFKK )}\hfill \end{array}$$
(18)
While segment lengths of the order of $`X=10^3`$ blobs are thus sufficient to discriminate between the KMBJ and the OSFKK proposals for the electrostatic persistence length, the requirements for resolving the additional crossovers predicted by the OSFKK theory are much higher. Consider again the $`\mathrm{KK}_2`$ line where excluded volume effects are expected to become relevant for the undulating blob chain. Eq. (13) can be rewritten in the form

$$\frac{r^2(Z=Y^{4/5}X^{1/5})}{Y^2X\xi ^2}\{\begin{array}{cc}1\hfill & \text{for }Z<1\hfill \\ Z\hfill & \text{for }Z1\hfill \end{array}$$
(19)
where $`Z`$ is the variable measuring the effective distance from the crossover line at $`Z=1`$. In order to identify the asymptotic behavior one needs at least data covering the interval $`Z[0.1,10]`$. Since the validity range of Eq. (19) is limited by the $`\mathrm{KK}_1`$ and $`\mathrm{KK}_3`$ lines (so that $`1<Y<X^{1/2}`$ or $`X^{1/5}>Z>X^{1/5}`$), this implies a minimum segment length of $`X=10^5`$ blobs for establishing the $`\mathrm{KK}_2`$ crossover. Similarly the $`\mathrm{KK}_3`$ crossover between Eqs. (11) and (13) at $`Y=1`$ becomes relevant for chains of $`X=10^{10}`$ blobs!

The mean-square internal distances and the tangent correlation function (TCF) obey a Green-Kubo like relation:

$$\stackrel{}{b}_N\stackrel{}{b}_0=\frac{1}{2}\frac{d^2}{dN^2}r^2(N)=\frac{1}{2}\frac{\xi ^2}{g^2}\frac{d^2}{dX^2}\frac{r^2(X)}{\xi ^2}$$
(20)
For a WLC the TCF is simply given by

$$\stackrel{}{b}(s)\stackrel{}{b}(0)=b^2\mathrm{exp}(s/l_p)$$
(21)
so that the persistence length can be read off directly from a semi-logarithmic plot. Numerical studies of polyelectrolytes Micka\_pre\_96 ; Ullner\_jcp\_97 ; Ullner\_mm\_02  have therefore often focused on this quantity in spite of two intrinsic problems: (i) the TCF is considerably more difficult to measure with the same relative precision than internal distances and (ii) the TCF is particularly sensitive to finite chain length effects (a characteristic sign is the faster than exponential decay of the TCF on length scale approaching the chain length). In contrast to the case of ordinary SAWs Schaefer\_jp\_99 , nothing is known about the functional form of the corrections. In the following discussion we will focus on a third aspect: the sensitivity of the TCF to the neighborhood of crossover lines.

On a scaling level, the behavior of the TCF can be obtained by applying Eq. (20) to Eqs. (8) to (13). For $`Y>1`$ the KMBJ theory predicts

$$\frac{g^2}{\xi ^2}\stackrel{}{b}(Z=X/Y)\stackrel{}{b}(0)\{\begin{array}{cc}1\hfill & \text{for }Z<1\hfill \\ Z^{4/5}\hfill & \text{for }Z>1\hfill \end{array}$$
(22)
Within the OSFKK theory, simple predictions can only be made for segment lengths below the persistence length and beyond the Flory length:

$$\frac{g^2}{\xi ^2}\stackrel{}{b}(Z=X/Y^2)\stackrel{}{b}(0)\{\begin{array}{cc}1\hfill & \text{for }Z<1\hfill \\ Y^{2/5}Z^{4/5}\hfill & \text{for }Y^2<Z\hfill \end{array}$$
(23)
However, since both theories are based on the analogy to a mechanical WLC, they are often associated with the much more detailed prediction

$`{\displaystyle \frac{g^2}{\xi ^2}}\stackrel{}{b}(X)\stackrel{}{b}(0)`$ (27)
$`\{\begin{array}{cc}\mathrm{exp}(X/Y)\hfill & \text{for }X<Y\text{ (KMBJ )}\hfill \\ \mathrm{exp}(X/Y^2)\hfill & \text{for }X<Y^2\text{ (OSFKK )}\hfill \end{array}`$
for the functional form of the decay of the tangent correlations. Measuring this quantity for DHWLC therefore seems to be the most direct way of justifying or refuting this analogy and its exploitation. In particular, numerical work Micka\_pre\_96 ; Ullner\_jcp\_97 ; Ullner\_mm\_02  has concentrated on (i) establishing the existence of a single exponential decay of the TCF over a certain range of length scales and (ii) extracting the $`\kappa `$-dependence of the measured decay length. In the following we will reexamine this approach by taking a closer look at Eqs. (22) and (23), since they contain additional crossovers neglected in Eq. (27).

The situation should be uncritical for the GPVB crossover where the chain-under-tension models GPVB\_jp\_76 ; BarratBoyer\_jp2\_93  suggests that Eq. (27) remains valid for $`X<1`$. In contrast, nothing is known in detail about the way the TCF crosses over to the slow power law decay characteristic for the SAW behavior on large length scales. However, matching Eq. (27) (which only accounts for the local bending rigidity) with the asymptotic behavior in Eqs. (22) and (23) shows that the tangent-correlation function is much more sensitive to excluded volume effects than the chain radii. This is most obvious for the OSFKK theory where the two limits match close to the OSFKK persistence length $`X=Y^2`$ instead of the Flory length $`X=Y^4`$. While the scaling of the TCF with the OSFKK persistence length should start to break down around $`X/Y^21`$, one can nevertheless expect Eq. (27) to hold up to this point. In the case of the KMBJ theory the situation is quite different, since the persistence length and the Flory length coincide. As a consequence, Eq. (27) effectively breaks down as soon as the tangent-correlation function starts to deviate from one. On the other hand, in the absence of other relevant length scales the TCF should scale with the KMBJ persistence length for arbitrary segment length!

In our opinion, these arguments shed some doubts on attempts to identify the electrostatic presistence length which are based too closely on Eq. (27). Scaling plots testing Eqs. (22) and (23) may offer a simpler and safer alternative.

## 4 Simulation Model, Method and Parameters

As already mentioned in section 2, we model the polymers as freely jointed chains (FJC) with unit charges $`q=1`$ at each joint. Lengths were measured in units of the bond length $`b`$. We varied the the Bjerrum length $`l_B=4^2,1,1/4^2,1/16^2,1/100^2b`$ and the screening length $`\kappa ^1=1,2,4,8,16,32,64,128b`$. As in our previous study on polyampholytes Yamakov\_prl\_00 , the chains have a length of up to $`N=4096`$ monomers.

* Since we study the conformations of isolated chains, we employ the efficient technique of pivot rotations due to Sokal et al.MadrasSokal\_jstatphys\_88 ; Jonsson\_jpc\_95 . We use two types of pivot moves: Either we rotate the part between the free end of the chain and a randomly selected monomer around an axis, defined by the bond between this monomer and its nearest neighbor; or we rotate a segment between two randomly selected monomers around an axis joining them. The latter provides better efficiency in the case of a stretched chain with large excess charge. One MC step consists of $`N`$ attempted rotations at random positions along the chain. Chain conformations are stored at intervals of 8-32 MC steps. For each parameter set we simulate 8 independent Markov chains in parallel. We typically store $`8\times 60`$ conformations representing a total of $`1.5\times 10^7`$ attempted rotations for our longest chains.
* Instead of the slower procedure of Stellman and GansStellman\_mm\_72  which corrects the accumulating numeric error in off-lattice implementations of the pivot algorithm, we regularly reconstruct the chains with the correct bond length.
* For calculating the long-range electrostatic interactions we use a direct summation whereby the energy of the system is obtained by direct counting of all the pair energies of the beads. This method is still efficient for macromolecules of up to few thousand monomers. The DH potential is tabulated in two arrays for short and long distances respectively.
* For better efficiency starting configurations of the chains are created by means of the configurational biasedFrenkelSmit\_96  MC method although one should keep in mind that due to the long range interactions the first part of the newly grown chain does not experience the cumulative field of the rest of the chain and a number of rotational moves are still needed before the chain is well equilibrated. Measurements are performed and conformations stored only after the chain end-to-end distances are well equilibrated.
* Since statistics is gathered both with respect to chain conformations as well as to different Bjerrum length $`l_B`$ and screening length $`\kappa ^1`$, we use a simple parallelization where different processors of a CrayT3E supercomputer perform independent simulation of single chains. The total CPU time used for this project is of the order of $`1.510^5`$ single processor hours.

The simulation parameters translate into our blob units as

$`g`$ $`=`$ $`\left({\displaystyle \frac{b}{l_B}}\right)^{2/3}(g>1)`$ (28)
$`\xi `$ $`=`$ $`b\left({\displaystyle \frac{b}{l_B}}\right)^{1/3}.`$ (29)
and

$`g`$ $`=`$ $`{\displaystyle \frac{b}{l_B}}(g1)`$ (30)
$`\xi `$ $`=`$ $`b{\displaystyle \frac{b}{l_B}}.`$ (31)
where we now use the number $`g`$ of monomers per blob instead of the corresponding contour length $`l_g=bg`$.

Fig. (2) shows where our own data are located within the $`XY`$-conformation space. The effective chain and screening lengths studied cover a range of seven and five orders of magnitude respectively. The reduced mean square internal distances vary over ten orders of magnitude. Along the $`\mathrm{KK}_1`$ line our data extend on a logarithmic scale about a factor of two further into the asymptotic regime than previous studies. While this allows us to discriminate between the KMBJ and the OSFKK predictions for the electrostatic presistence length, our chains are still too short to resolve the different RW and SAW regimes predicted by the OSFKK theory.

Note, that only by studying strongly stretched chains we are able to push the effective chain length $`X`$ close to $`10^5`$ and that our unified description of strongly and weakly charged flexible polyelectrolytes needs to be confirmed by the data analysis. To facilitate the comparison, all figures make use of the same color code to indicate data obtained for a particular coupling strength $`l_B/b`$ ranging from blue for $`g=10000^{2/3}470`$ over different shades of violet for $`g=256^{2/3}40`$ and $`g=16^{2/3}6.4`$ to red for $`g=1`$ and orange for $`g=1/16`$. The first three systems can safely be regarded as Gaussian chains, while the last two are at and beyond the crossover to the strong stretching regime.

## 5 Results

In the data analysis we mainly concentrate on identifying the scaling behavior: (i) Do different data sets overlap when rescaled according to our extension Eq. (5) of the definition of the electrostatic blob? (ii) How do the results of our simulations compare to the predictions of the KMBJ and OSFKK scaling theories? In terms of observables we start by presenting data for internal distances averaged along our chains of total length $`N=4096`$. In the second part, we discuss results for the tangent correlation function. While the TCF was also averaged along the chain, we only take into account distances up to half the chain length in order to reduce finite-chain length effects Schaefer\_jp\_99 . Except for the most weakly charged system, the chain extensions are much larger than the screening length, so that we do not expect finite chain length effects to be very important. At the end, we briefly present results for shorter chain lengths.

Figs. 3(a) and (b) are three-dimensional log-log-log plots giving an overview of all data. We show reduced internal distances $`r^2(X,Y)/((N/g)\xi ^2)`$ normalized to the size of the undisturbed random walk as a function of the reduced chain and screening lengths Eqs. (6) and (7) respectively. Results for different coupling constants are combined into colored surfaces, while the supporting grids show the two sets of scaling predictions Eqs. (8) to (13) as an extensions of Fig. 1 to three dimensions.

The complementary Figs. 3(c) and (d) show the ratios $`r^2(X,Y)/r^2(X,Y)_{KMBJ}`$ and $`r^2(X,Y)/r^2(X,Y)_{OSFKK}`$ of the interpolated simulation results to the scaling predictions in a color coding where green, red and blue indicate agreement, under- and overestimation by a factor of three or more respectively. The advantage of this representation is the localization of deviations in our schematic map of the parameter space.

Qualitatively, the interpretation of Fig. 3 seems clear. There are neither indications for a failure of the blob scaling nor for significant deviations from the predictions of the OSFKK theory. (We emphasize again that we have neglected all numerical prefactors and that Eqs. (8) to (13) treat crossovers in the crudest manner). In particular, there is no evidence that the chains start to bend on length scales comparable to the screening length as predicted by KMBJ . In the relevant part of conformation space, the KMBJ theory systematically underestimates the observed chain extensions.

Nevertheless, Fig. 3 could be misleading, since the rejection of the KMBJ theory is mainly based on data falling into the strong-stretching regime, while the theory is meant to apply to weakly stretched Gaussian chains. Thus so far our conclusions rest on the assumption that the extension Eq. (5) of the blob scaling to strongly charged chains can be used to extrapolate the behavior of weakly charged systems to segment lengths inaccessible by simulation. How well this assumption is fulfilled is hard to judge from Fig. 3. Definite conclusions require a more detailed analysis.

Fig. 4 presents chain radii measured along the BJ, $`\mathrm{KK}_1`$ and $`\mathrm{KK}_2`$ crossover lines. The first point to note is that in all three cases we observe almost perfect scaling of data obtained for different coupling constants. Eqs. (16) to (18) predict simple crossovers at the blob size around $`X=1`$. In agreement with both scaling pictures, we observe stretched blob chains along the BJ line. The most important set of data are the radii measured along the $`\mathrm{KK}_1`$ line for chains with a contour length $`X=Y^2`$ equal to the OSFKK persistence length. In agreement with the OSFKK theory we find a simple crossover around $`X=1`$ to stretched blob chains. Contrary to the predictions of the KMBJ theory the radii are essentially identical to those observed along the BJ line and do not show SAW behavior. In particular, the asymptotic slope predicted by the OSFKK theory is already observable for weakly charged chains to which the KMBJ theory can be applied directly. The last set of data is taken along the $`\mathrm{KK}_2`$ line which marks the onset of excluded volume effects in the OSFKK theory. Here our results are consistent with the predictions of both theories. This observation is in agreement with the estimate of a minimum segment length of $`X=10^{10}`$ blobs for the difference to become relevant (see Eq. (18)).

The screening length dependence of the effective bending rigidity of the blob chain can also be determined from crossover scaling of internal distances normalized to the size of the stretched blob pole (Fig. 5). The disadvantage of plotting $`r^2(X,Y)/(\xi ^2X^2)`$ directly (Figs. 5 (a) and (c)) is the occurence of a $`1/X`$ divergence of results for segment lengths smaller than the blob size. Correcting for this in the manner suggested by the chain-under-tension model (Eqs. (14) and (15)) as in Figs. 5 (b) and (d) largely eliminates effects due to the GPVB crossover, but introduces some artifacts for small $`N`$ where $`r^2(N=1)b^20`$ for a FJC. In agreement with our previous results and independently of the coupling constant we observe extremely poor scaling when the data are plotted as a function of the ratio $`X/Y`$ of chain length over KMBJ persistence length. In constrast, the data superimpose considerably better, if the OSFKK scaling is used as in the corresponding Figs. 5(c) and (d). In particular, Fig. 5 eliminates the possibility of an electrostatic persistence length scaling like $`\kappa ^1`$ but with an unusually large prefactor.

Similar conclusions can be drawn from an analysis of the tangent-correlation function (Fig. 6). In fact, our discussion in section 3 shows that Figs. 5 (b,d) and the log-log plots in Figs. 6 (a,b) are directly comparable. Fig. 6 (c) shows the same data in the semi-logarithmic representation commonly used to identify a simple exponential decay of the correlation function. Clearly, the OSFKK scaling does not work perfectly up to the OSFKK persistence length, but, at least qualitatively, we observe the expected slow-down of the decay of the correlations.

The discrepancy between our conclusion, $`l_e\kappa ^y`$ with $`y=2`$, and the results of previous numerical and experimental investigations, $`y2`$, can be traced back to the definition of the electrostatic persistence length. So far we have used an indirect method (scaling plots of segment radii and TCFs). More direct methods usually proceed by (i) defining an apparant electrostatic persistence length $`l_{e,app}`$, (ii) calculating $`l_{e,app}`$ for numerical or experimental data, (iii) plotting $`l_{e,app}/\xi `$ as a function of the reduced screening length $`Y`$ (Fig. 7), and (tentatively) (iv) extracting effective values for $`y`$. Suitable definitions for $`l_{e,app}`$ were recently reviewed by Ullner and Woodward Ullner\_mm\_02 . Fig. 7 locates our results for the “orientational correlation length” $`l_{oc}`$ and the “crossover distance” $`l_{cd}`$ in our map of conformation space. The first length is defined as the decay length of a simple exponential fitted to the TCF while the second tries to identify the crossover from the blob pole Eq. (9) to an undulating blob chain Eqs. (12) or (13).

Clearly, the extracted length scales can only be identified with the electrostatic persistence length $`l_e`$ as long as $`l_e`$ is well separated from other relevant length scales, i.e. for sufficiently large chain and screening lengths. Fig. 7 shows that our results closely follow the $`\mathrm{KK}_1`$ line for $`N=4096`$ and $`Y>10`$. However, the violation of either of the two conditions leads to deviations. Relative to the OSFKK prediction the extracted persistence lengths

for small reduced screening lengths due to excluded volume effects and

in the opposite limit due to finite chain length effects which are particularly strong for the TCF and quantities related to it.

Depending on the definition of $`l_{e,app}`$ and the range of chain and screening lengths studied, the combination of these two effects can lead to the observation of effective exponent $`l_{e,app}\kappa ^y`$ which are much smaller than $`y=2`$. However, since the weak $`\kappa `$ dependence of $`l_{e,app}`$ is an artifact of the definition of the quantity, there seems to be no contradition to the OSFKK theory. Attempts along these lines Micka\_pre\_96 ; Ullner\_jcp\_97 ; Ullner\_mm\_02  therefore risk to create more confusion than insight as long as $`l_{e,app}`$ is not defined within a theoretical framework which explicitly accounts for excluded volume effects Reed\_mm\_91 .

## 6 Discussion

In this paper we have combined a scaling analysis of the conformational properties of intrinsically flexible polyelectrolytes with Debye-Hückel interactions with extensive Monte Carlo simulations of isolated chains. Our study was focused on the controversial case of polyelectrolytes beyond the OSF limit, i.e. to the case where the electrostatic screening length $`\kappa ^1`$ exceeds the bare persistence length of the polymers in the absence of electrostatic interactions.

Our main result is the refutation of theories BarratJoanny\_epl\_93 ; Ha\_mm\_95  predicting an electrostatic persistence length scaling as $`\kappa ^1`$. In contrast, we have observed no significant deviations from the scenario proposed by Khokhlov and Khachaturian KhokhlovKhachaturian\_pol\_82  who combined the idea by de Gennes et al. GPVB\_jp\_76  of a stretched chain of polyelectrolyte blobs with the Odijk-Skolnick-Fixman theory of the electrostatic persistence length Odijk\_jpspp\_77 ; SkolnickFixman\_mm\_77  and the electrostatically excluded volume Odijk\_jpspp\_78 ; FixmanSkolnick\_mm\_78  between chain segments. Our results suggest that it is indeed possible to understand DHWLC by considering a hierarchy of effects due to interactions between different classes of monomer pairs:

due to the (effectively unscreened) Coulomb repulsion between neighboring monomers into a chain of blobs which has a finite

due to the screening of interactions between monomers with a distance larger than $`g/(\kappa \xi )`$ along the chain. As a consequence, the blob chain remains straight up the electrostatic persistence length $`l_e=\kappa ^2/\xi `$. Beyond $`l_e`$ the chain behaves like a random walk, before

due the electrostatically excluded volume between chain segments with a distance larger than $`l_e`$ becomes relevant beyond the Flory length $`l_F=\kappa ^4/\xi ^3`$

An interesting side result of our work is the extension of the polyelectrolyte blob scaling to the case of strongly interacting, almost fully stretched chains for which the OSF theory is known to work Odijk\_jpspp\_78 . This extension was done in the logic of the OSFKK theory but is incompatible with the ansatz of BJ. Its success provides strong evidence for the irrelevance of longitudinal and transverse fluctuations within the blob chain LiWitten\_mm\_95  and proves the KK idea almost by itself.

Clearly, scaling arguments cannot do justice to the full complexity of the problem. Omitting all numerical prefactors, the ubiquituous logarithmic corrections, finite chain length effects and, in our opinion most importantly, a refined description of the crossovers between narrow neighboring regimes, they cannot hope (and should not be expected) to describe numerical or experimental data in detail. Quite obviously, these features call for a quantitative explanation. While our numerical results can serve as benchmarks for the development of theories, it is a sobering thought that the simplest model of a single, isolated polyelectrolyte chain is still unsolved. Compared to the much better understood neutral polymers, the OSFKK theory represents the equivalent of the standard Flory argument for the excluded volume effect. Nevertheless, we believe to have shown that the OSFKK theory provides the indispensible “big picture” needed for the design and analysis of experiments and computer simulations.

## 7 Acknowledgements

We gratefully acknowledge helpful discussions with B. Dünweg, J.-F. Joanny, K. Kremer and H. Schiessel. RE is supported by an Emmy-Noether fellowship of the DFG.


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# Optimal Chandra/XMM-Newton band-passes for detecting low temperature groups and clusters of galaxies

## 1 Introduction

The X-ray emission from $`10^610^8`$K plasma in the gravitational potentials of massive clusters and groups of galaxies has proved to be an invaluable means by which these systems can be robustly detected and quantified, e.g. Gioia et al. (1990). The use of all- or partial-sky X-ray data (Ebeling et al., 1997; Henry et al., 1992; Gioia et al., 1990) and archival pointed data (Rosati et al., 1995; Scharf et al., 1997; Vikhlinin et al., 1998) in constructing statistically complete catalogs of clusters and groups has dramatically filled in our picture of their evolution, from low redshifts to $`z1`$ (Borgani et al., 2001). The new Chandra and XMM-Newton observatories promise to further extend this early work, and in combination with measurements of the Sunyaev Z’eldovich (S-Z) CMB decrement, will allow us to refine and extend our use of clusters as tools for cosmology (Haiman, Mohr, & Holder, 2001). At the lower end of the mass scale, Chandra and XMM-Newton will permit the poorer, lower luminosity clusters and groups (systems with temperatures $`<2`$ keV) to be systematically detected for the first time to redshifts of a few tenths. Previous surveys for these systems have often had to rely on prior optical catalogs, complicating the estimation of statistical completeness and bias (Mulchaey & Zabludoff, 1998).

A common aspect of X-ray group and cluster surveys has been the frequent (although not universal) choice of a pass-band from 0.5-2keV. Such a band typically helps minimize the contribution of soft Galactic emission, and harder particle background, while maximizing sensitivity to general cluster emission (McHardy et al., 1998; Rosati et al., 1995). Previous imaging X-ray observatories have also not had the good spectral resolution of Chandra or XMM-Newton, so the choice of band was less controllable.

In this short paper I present a set of simple calculations aimed at determining a set of optimal pass-bands for thermal plasmas over a range of temperatures and redshifts. I also demonstrate the relationship to the commonly used 0.5-2 keV band, and argue that future surveys of cooler systems must take the band-pass explicitly into account, or risk seriously biasing their estimates of the space density of such systems.

## 2 Optimal energy bands

The signal-to-noise criterion I use here is $`S/\sqrt{N}`$, where $`S`$ is the source photon count, $`N`$ is the appropriate background count. This is chosen as a decent approximation to the various forms of detection significance criteria used in X-ray surveys for extended sources. Typically, a mean background count per sky area is estimated, and the deviation of the count rate in a given area, minus the background, is compared to the statistical (usually Poisson) fluctuation in the background over that area.

### 2.1 The calculations

A typical background spectrum is derived across the full instrument band-pass by combining high Galactic latitude data ($`<nH>1\times 10^{21}`$) in which bright sources and periods of high particle background (flares) have been removed. For Chandra, the data was culled by combining archival fields and the online background data. Similarly, for XMM, archival PV data and online background data was utilized. The background spectrum is derived by binning photons from the entire field-of-view and performing a simple, linear, sliding window smoothing over 5 PI channels. The spectra so derived are still somewhat noisy, but not at a level which alters the results presented here.

A grid of models is generated across a range of temperatures and redshifts using XSPEC, with a MEKAL plasma, 1/3rd Solar abundances, $`<nH>`$ is set to a high Galactic latitude maximum of $`1\times 10^{21}`$cm2, and the results are robust to reasonable variations in these quantities. $`\mathrm{\Delta }z`$ is set to $`0.1`$ and $`kT`$ is actually set over a range from 0.1 to 12.9 keV in steps of $`0.1`$ keV, although only temperatures of 0.2, 0.5, 1.0, 2.0, 4.0, and 6.0 keV are presented here. The spectra are then forward-folded through the on-axis RMF’s and ARF’s for the respective instruments. In the case of the Chandra front-illuminated CCD device (ACIS-I), off-axis responses are also used in an effort to evaluate the effect of radiation damage induced charge-transfer inefficiencies (CTI) (see §2.2 &3). All Chandra responses used here assume that basic CTI corrections have beeen applied to the data (e.g. Townsley et al. (2000)). The corrections reduce the position dependence (on the chips) of the gain and grade distributions (which distort the inferred photon energies), but an energy and position dependent degradation of spectral resolution remains.

An unrestricted search is then made for the maximal signal-to-noise by varying the lower ($`E_1`$) and upper ($`E_2`$) energy bands independently, as a function of $`z`$.

### 2.2 The results

Figures 1,2,3, and 4 present the optimal band search results for, respectively, the Chandra ACIS-I, ACIS-S, the XMM-Newton MOS, and PN instruments.

Some of the energy band limits show clear features as a function of redshift, however these all correspond to small variations in actual signal-to-noise, as is reflected by the smoothness of the 0.5-2 keV to optimal ratio curves. The features are due to the combination of the shape of the instrumental response and features in the background and source spectra. For example, in Figure 2, the upper limit band pass curve for $`kT=6`$ keV (heaviest line) exhibits a sharp drop as the spectrum redshifts from $`z=0.6`$ to 0.7. This is entirely due to the location of a flourescent Si K-$`\alpha `$ line (at $`1.7`$ keV) in the background, from reflection in the Chandra mirror assembly. As the redshift of the source increases a critical point is reached where the optimal band edge crosses this background line, and the optimum jumps to a lower energy.

The key results may be summarized as follows. For all instruments, plasmas with $`kT<2`$ keV have optimal bands which differ significantly from the 0.5-2 keV bandpass. For the coolest plasma considered here ($`0.2`$ keV, $`2.3\times 10^6`$ K) at $`z=0.1`$ the 0.5-2 keV band suffers a 55-65% S/N loss with Chandra, and a $`45`$% S/N loss with XMM compared to the optimal band pass. The optimal band in this case has a maximum range from $`0.40.7`$ keV for Chandra and $`0.40.8`$ for XMM, both of which are very narrow. At higher redshifts the S/N loss for the 0.5-2 keV band increases significantly. As the plasma temperature increases the optimal band rapidly widens. For a 1 keV plasma at $`z=0.1`$ the optimal bands are in the range of $`0.61.2`$ keV, and have a S/N only 10% better than 0.5-2 keV, although this typically increases with redshift. The results for a 6’ off-axis response function for the Chandra ACIS-I instrument, with a lower CCD row number and hence smaller CTI, are very similar to the high row number, on-axis calculations. Variations in band limits between the two are $`5`$%, and therefore negligible.

In a survey, where the space density is to be recovered, the effective volume in which a source of a given intrinsic luminosity can be detected, is calculated based on the maximal redshift of detectability. A 10% drop in S/N compared to that expected propagates into a $`10`$% error in volume, consequently the band corrections suggested here are critical.

## 3 Conclusion

With luminosities of $`10^{4143}`$erg s-1, low mass, cool ($`kT<2`$ keV) groups and clusters of galaxies will form a significant fraction of the extended emission X-ray systems detectable to $`z0.5`$ in medium-deep Chandra and XMM exposures. Probing this population of collapsed systems is vital for improving our understanding of both the overall cluster mass function and the regime where gravitational collapse and astrophysical energies are comparable (Lloyd-Davies, Ponman, & Cannon, 2000).

I have demonstrated here that the choice of band-pass is critical in both maximizing the detection sensitivity for clusters, and in its correct quantification in order to recover the true space density of poor cluster systems. The optimal bands presented here can serve as a reference point for Chandra and XMM surveys.

For the radiation damaged ACIS-I on Chandra, once the data is processed to correct for much of the CTI effect (e.g. Townsley et al. (2000)) the impact of the reduced spectral resolution on the optimal band limits is minimal (similarly for the inherent CTI in the back illuminated chips), and $`5`$% in amplitude at all energies. It appears that it can therefore be safely ignored in this situation.

It has been assumed here that cluster emission is isothermal. In reality this is often not the case, and significant temperature structure or gradients are present in massive clusters, and are likely also in lower mass systems. This will further complicate not only the absolute detection of a cluster, but could bias the estimation of flux in a single band. In a future work (Scharf, in preparation) I will discuss the more complex issues involved with X-ray and S-Z detection biases for clusters in the context of their use as cosmological probes.

CAS gratefully acknowledges helpful discussions with D. Helfand and F. Paerels and the generous support of the Columbia Astrophysics Laboratory for this work.


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# Complete relativistic equation of state for neutron stars

## I Introduction

The properties of neutron stars are mainly determined by the equation of state (EOS) of neutron star matter, which is charge neutral matter in $`\beta `$-equilibrium. A comprehensive description of neutron stars should include not only the interior region but also the inner and outer crusts, therefore, the EOS for neutron stars is required to cover a wide density range. For the EOS at high densities, there are many efforts based on both non-relativistic and relativistic approaches, which discussed several possible mechanisms to soften the EOS at high densities, e.q., by hyperons, kaon condensates, or even quark phases . When the density lower to $`10^{14}\mathrm{g}/\mathrm{cm}^3`$, some heavy nuclei may be formed and matter becomes inhomogeneous. There are a few works based on non-relativistic models describing the EOS at low densities where the heavy nuclei exist . Most studies of neutron stars are using the composite EOS, which is constructed by connecting the EOS at high densities to the one at low densities . Even though the EOS at high densities are based on various relativistic many body theories, it has to be combined with some non-relativistic EOS at low densities. The differences in the models used in the different density ranges usually lead to some discontinuity and inconsistency in the composite EOS. Therefore, it is very interesting to construct the EOS in the whole density range within the same framework.

In this paper, we provide a complete relativistic EOS for the studies of neutron stars, which is based on the relativistic mean field (RMF) theory. The RMF theory has been quite successfully and widely used for the description of nuclear matter and finite nuclei . We study the properties of dense matter with both uniform and non-uniform distributions in the RMF framework adopting the parameter set TM1, which is known to provide excellent properties of the ground states of heavy nuclei including unstable nuclei . The RMF theory with the TM1 parameter set was also shown to reproduce satisfactory agreement with experimental data in the studies of the nuclei with deformed configuration and the giant resonances within the RPA formalism . At high densities, hyperons may appear as new degrees of freedom through the weak interaction, the neutron star matter is then composed of neutrons, protons, hyperons, electrons, and muons in $`\beta `$-equilibrium. For the non-uniform matter at low densities, we perform the Thomas-Fermi calculation, in which the RMF results are taken as its input. The non-uniform matter is assumed to be composed of a lattice of spherical nuclei immersed in an electron gas with (or without) free neutrons dripping out of nuclei . The optimal state at each density is determined by minimizing the energy density with respect to the independent parameters in the model. The phase transition from non-uniform matter to uniform matter takes place around $`10^{14}\mathrm{g}/\mathrm{cm}^3`$. The same method (but without the inclusion of hyperons) has been used to work out the equation of state at finite temperature with various proton fractions for the use of supernova simulations .

This paper is arranged as follows. In Sec. II, we briefly describe the RMF theory and its parameters. In Sec. III, we explain the Thomas-Fermi approximation used for the description of non-uniform matter. The resulting EOS in the whole density range is shown and discussed in Sec. IV. We apply the relativistic EOS to study the constitution and structure of neutron stars in Sec. V. The conclusion is presented in Sec. VI.

## II  Relativistic mean field theory

We briefly explain the RMF theory used to describe the uniform matter. In the RMF theory, baryons interact via the exchange of mesons. The baryons considered in the present calculation include nucleons ($`n`$ and $`p`$) and hyperons ($`\mathrm{\Lambda }`$, $`\mathrm{\Sigma }`$, $`\mathrm{\Xi }`$). The exchanged mesons consist of isoscalar scalar and vector mesons ($`\sigma `$ and $`\omega `$), isovector vector meson ($`\rho `$), and two strange mesons ($`\sigma ^{}`$ and $`\varphi `$) which couple only to hyperons. The total Lagrangian density of neutron star matter, in the mean field approximation, can be written as

$``$ $`=`$ $`{\displaystyle \underset{B}{}}\overline{\psi }_B\left[i\gamma _\mu ^\mu \left(m_Bg_{\sigma B}\sigma g_{\sigma ^{}B}\sigma ^{}\right)\left(g_{\omega B}\omega +g_{\varphi B}\varphi +g_{\rho B}\tau _3\rho \right)\gamma ^0\right]\psi _B`$ (3)
$`{\displaystyle \frac{1}{2}}m_\sigma ^2\sigma ^2+{\displaystyle \frac{1}{3}}g_2\sigma ^3{\displaystyle \frac{1}{4}}g_3\sigma ^4+{\displaystyle \frac{1}{2}}m_\omega ^2\omega ^2+{\displaystyle \frac{1}{4}}c_3\omega ^4+{\displaystyle \frac{1}{2}}m_\rho ^2\rho ^2`$
$`{\displaystyle \frac{1}{2}}m_\sigma ^{}^2\sigma _{}^{}{}_{}{}^{2}+{\displaystyle \frac{1}{2}}m_\varphi ^2\varphi ^2+{\displaystyle \underset{l}{}}\overline{\psi }_l\left(i\gamma _\mu ^\mu m_l\right)\psi _l,`$
where the sum on $`B`$ is over all the charge states of the baryon octet ($`p`$, $`n`$, $`\mathrm{\Lambda }`$, $`\mathrm{\Sigma }^+`$, $`\mathrm{\Sigma }^0`$, $`\mathrm{\Sigma }^{}`$, $`\mathrm{\Xi }^0`$, $`\mathrm{\Xi }^{}`$), and the sum on $`l`$ is over the electrons and muons ($`e^{}`$ and $`\mu ^{}`$). The meson mean fields are denoted as $`\sigma `$, $`\omega `$, $`\rho `$, $`\sigma ^{}`$, and $`\varphi `$. The inclusion of the non-linear $`\sigma `$ and $`\omega `$ terms is essential to reproduce the feature of the relativistic Brueckner-Hartree-Fock theory and satisfactory properties of finite nuclei . We adopt the TM1 parameter set for the meson-nucleon couplings and the self-coupling constants and some masses, which was determined in Ref.  by reproducing the properties of finite nuclei in the wide mass range in the periodic table including neutron-rich nuclei. The RMF theory with the TM1 parameter set was also shown to reproduce satisfactory agreement with experimental data in the studies of the nuclei with deformed configuration and the giant resonances within the RPA formalism . The hyperon masses are taken to be $`m_\mathrm{\Lambda }=1116\mathrm{MeV}`$, $`m_\mathrm{\Sigma }=1193\mathrm{MeV}`$, and $`m_\mathrm{\Xi }=1313\mathrm{MeV}`$, while the strange meson masses are $`m_\sigma ^{}=975\mathrm{MeV}`$ and $`m_\varphi =1020\mathrm{MeV}`$ . As for the hyperon couplings, we employ the following relations derived from the quark model

$$\begin{array}{c}\frac{1}{3}g_{\sigma N}=\frac{1}{2}g_{\sigma \mathrm{\Lambda }}=\frac{1}{2}g_{\sigma \mathrm{\Sigma }}=g_{\sigma \mathrm{\Xi }},\hfill \\ \frac{1}{3}g_{\omega N}=\frac{1}{2}g_{\omega \mathrm{\Lambda }}=\frac{1}{2}g_{\omega \mathrm{\Sigma }}=g_{\omega \mathrm{\Xi }},\hfill \\ g_{\rho N}=\frac{1}{2}g_{\rho \mathrm{\Sigma }}=g_{\rho \mathrm{\Xi }},g_{\rho \mathrm{\Lambda }}=0,\hfill \\ 2g_{\sigma ^{}\mathrm{\Lambda }}=2g_{\sigma ^{}\mathrm{\Sigma }}=g_{\sigma ^{}\mathrm{\Xi }}=\frac{2\sqrt{2}}{3}g_{\sigma N},g_{\sigma ^{}N}=0,\hfill \\ 2g_{\varphi \mathrm{\Lambda }}=2g_{\varphi \mathrm{\Sigma }}=g_{\varphi \mathrm{\Xi }}=\frac{2\sqrt{2}}{3}g_{\omega N},g_{\varphi N}=0.\hfill \end{array}$$
(4)
In the RMF theory, the meson fields are treated as classical fields, and the field operators are replaced by their expectation values. The meson field equations in uniform matter are given by

$`m_\sigma ^2\sigma g_2\sigma ^2+g_3\sigma ^3={\displaystyle \underset{B}{}}g_{\sigma B}{\displaystyle \frac{2J_B+1}{2\pi ^2}}{\displaystyle _0^{k_B}}{\displaystyle \frac{m_B^{}}{\sqrt{k^2+m_B^2}}}k^2𝑑k,`$ (5)
$`m_\omega ^2\omega +c_3\omega ^3={\displaystyle \underset{B}{}}g_{\omega B}\left(2J_B+1\right)k_B^3/(6\pi ^2),`$ (6)
$`m_\rho ^2\rho ={\displaystyle \underset{B}{}}g_{\rho B}I_{3B}\left(2J_B+1\right)k_B^3/(6\pi ^2),`$ (7)
$`m_\sigma ^{}^2\sigma ^{}={\displaystyle \underset{B}{}}g_{\sigma ^{}B}{\displaystyle \frac{2J_B+1}{2\pi ^2}}{\displaystyle _0^{k_B}}{\displaystyle \frac{m_B^{}}{\sqrt{k^2+m_B^2}}}k^2𝑑k,`$ (8)
$`m_\varphi ^2\varphi ={\displaystyle \underset{B}{}}g_{\varphi B}\left(2J_B+1\right)k_B^3/(6\pi ^2),`$ (9)
where $`m_B^{}=m_Bg_{\sigma B}\sigma g_{\sigma ^{}B}\sigma ^{}`$ is the effective mass of the baryon species $`B`$, and $`k_B`$ is its Fermi momentum. $`J_B`$ and $`I_{3B}`$ denote the spin and the isospin projection of baryon $`B`$.

For neutron star matter with uniform distributions, the composition is determined by the requirements of charge neutrality and $`\beta `$-equilibrium conditions. Considering the baryon octet and leptons included in the present calculation, the $`\beta `$-equilibrium conditions, without trapped neutrinos, can be clearly expressed by

$`\mu _p=\mu _{\mathrm{\Sigma }^+}=\mu _n\mu _e,`$ (10)
$`\mu _\mathrm{\Lambda }=\mu _{\mathrm{\Sigma }^0}=\mu _{\mathrm{\Xi }^0}=\mu _n,`$ (11)
$`\mu _\mathrm{\Sigma }^{}=\mu _\mathrm{\Xi }^{}=\mu _n+\mu _e,`$ (12)
$`\mu _\mu =\mu _e,`$ (13)
where $`\mu _i`$ is the chemical potential of species $`i`$. At zero temperature, the chemical potentials of baryon $`B`$ and lepton $`l`$ are given by

$`\mu _B=\sqrt{k_B^2+m_B^2}+g_{\omega B}\omega +g_{\varphi B}\varphi +g_{\rho B}\tau _3\rho ,`$ (14)
$`\mu _l=\sqrt{k_l^2+m_l^2}.`$ (15)
The charge neutrality condition has the following form:

$$n_p+n_{\mathrm{\Sigma }^+}=n_e+n_\mu +n_\mathrm{\Sigma }^{}+n_\mathrm{\Xi }^{},$$
(16)
where $`n_i=k_i^3/3\pi ^2`$ is the number density of species $`i`$. Then, the total baryon density is $`n_B=n_n+n_p+n_\mathrm{\Lambda }+n_\mathrm{\Sigma }^{}+n_{\mathrm{\Sigma }^0}+n_{\mathrm{\Sigma }^+}+n_\mathrm{\Xi }^{}+n_{\mathrm{\Xi }^0}`$. We solve the coupled equations (5)-(9), (13), and (16) self-consistently at a given baryon density $`n_B`$. The total energy density and pressure of the uniform matter are given by

$`\epsilon `$ $`=`$ $`{\displaystyle \underset{B}{}}{\displaystyle \frac{2J_B+1}{2\pi ^2}}{\displaystyle _0^{k_B}}\sqrt{k^2+m_B^2}k^2𝑑k+{\displaystyle \frac{1}{2}}m_\sigma ^2\sigma ^2{\displaystyle \frac{1}{3}}g_2\sigma ^3+{\displaystyle \frac{1}{4}}g_3\sigma ^4`$ (19)
$`+{\displaystyle \frac{1}{2}}m_\omega ^2\omega ^2+{\displaystyle \frac{3}{4}}c_3\omega ^4+{\displaystyle \frac{1}{2}}m_\rho ^2\rho ^2+{\displaystyle \frac{1}{2}}m_\sigma ^{}^2\sigma ^2+{\displaystyle \frac{1}{2}}m_\varphi ^2\varphi ^2`$
$`+{\displaystyle \underset{l}{}}{\displaystyle \frac{1}{\pi ^2}}{\displaystyle _0^{k_l}}\sqrt{k^2+m_l^2}k^2𝑑k,`$
$`P`$ $`=`$ $`{\displaystyle \frac{1}{3}}{\displaystyle \underset{B}{}}{\displaystyle \frac{2J_B+1}{2\pi ^2}}{\displaystyle _0^{k_B}}{\displaystyle \frac{k^4dk}{\sqrt{k^2+m_B^2}}}{\displaystyle \frac{1}{2}}m_\sigma ^2\sigma ^2+{\displaystyle \frac{1}{3}}g_2\sigma ^3{\displaystyle \frac{1}{4}}g_3\sigma ^4`$ (22)
$`+{\displaystyle \frac{1}{2}}m_\omega ^2\omega ^2+{\displaystyle \frac{1}{4}}c_3\omega ^4+{\displaystyle \frac{1}{2}}m_\rho ^2\rho ^2{\displaystyle \frac{1}{2}}m_\sigma ^{}^2\sigma ^2+{\displaystyle \frac{1}{2}}m_\varphi ^2\varphi ^2`$
$`+{\displaystyle \frac{1}{3}}{\displaystyle \underset{l}{}}{\displaystyle \frac{1}{\pi ^2}}{\displaystyle _0^{k_l}}{\displaystyle \frac{k^4dk}{\sqrt{k^2+m_l^2}}}.`$
## III Thomas-Fermi approximation

In the low density range, where heavy nuclei exist, we perform the Thomas-Fermi calculation based on the work done by Oyamatsu . In this approximation, the non-uniform matter can be modeled as a lattice of nuclei immersed in a vapor of neutrons and electrons. At lower density, there is no neutron dripping out of nuclei. We assume that each heavy spherical nucleus is located in the center of a charge-neutral cell consisting of a vapor of neutrons and electrons. The nuclei form a body-centered-cubic (BCC) lattice to minimize the Coulomb lattice energy. It is useful to introduce the Wigner-Seitz cell to simplify the energy of the unit cell. The Wigner-Seitz cell is a sphere whose volume is the same as the unit cell in the BCC lattice.

We assume the nucleon distribution functions $`n_i(r)`$ ($`i=n`$ for neutron, $`i=p`$ for proton) in the Wigner-Seitz cell as

$$n_i\left(r\right)=\{\begin{array}{cc}\left(n_i^{in}n_i^{out}\right)\left[1\left(\frac{r}{R_i}\right)^{t_i}\right]^3+n_i^{out},\hfill & 0rR_i\hfill \\ n_i^{out},\hfill & R_irR_{cell}\hfill \end{array},$$
(23)
where $`r`$ represents the distance from the center of the nucleus, and $`R_{cell}`$ is the radius of the Wigner-Seitz cell defined by the relation, $`V_{cell}=\frac{4\pi }{3}R_{cell}^3=a^3`$ ($`a`$ is the lattice constant). The parameters $`R_i`$ and $`t_i`$ determine the boundary and the relative surface thickness of the heavy nucleus. $`R_n`$ and $`t_n`$ may be a little different from $`R_p`$ and $`t_p`$ due to the additional neutrons forming a neutron skin in the surface region. For neutron star matter at a given average density of baryons, $`n_B=_{cell}\left[n_n\left(r\right)+n_p\left(r\right)\right]d^3r/V_{cell}`$, there are only seven independent parameters among the eight variables: $`a,n_n^{in},n_n^{out},R_n,t_n,n_p^{in},R_p,t_p`$. The optimal state is determined by minimizing the average energy density, $`\epsilon =E_{cell}/V_{cell}`$, with respect to those independent parameters.

The total energy per cell, $`E_{cell}`$, can be written as

$$E_{cell}=E_{bulk}+E_s+E_C+E_e.$$
(24)
Here the bulk energy of baryons, $`E_{bulk}`$, is calculated by

$$E_{bulk}=_{cell}\epsilon _{RMF}(n_n\left(r\right),n_p\left(r\right))d^3r,$$
(25)
where $`\epsilon _{RMF}`$ is the energy density in the RMF theory as the functional of the neutron density $`n_n`$ and the proton density $`n_p`$. As the input in the Thomas-Fermi calculation, $`\epsilon _{RMF}`$ at each radius $`r`$ is calculated in the RMF theory for uniform matter with the corresponding densities $`n_n`$ and $`n_p`$. The surface energy term $`E_s`$ due to the inhomogeneity of nucleon distribution is given by,

$$E_s=_{cell}F_0\left(n_n\left(r\right)+n_p\left(r\right)\right)^2d^3r,$$
(26)
where the parameter $`F_0=70\mathrm{MeV}\mathrm{fm}^5`$ is determined by doing the Thomas-Fermi calculations of finite nuclei as described in the appendix in Ref. . The Coulomb energy per cell $`E_C`$ is calculated using the Wigner-Seitz approximation with an added correction term for the BCC lattice:

$$E_C=\frac{1}{2}_{cell}e\left[n_p\left(r\right)n_e\right]\varphi (r)d^3r+\mathrm{}E_C,$$
(27)
where $`\varphi (r)`$ stands for the electrostatic potential calculated in the Wigner-Seitz approximation, $`\mathrm{}E_C=C_{BCC}(Ze)^2/a`$ is the correction term for the BCC lattice as given in Ref. . $`n_e`$ is the electron number density of uniform electron gas, which can be determined by the charge neutrality condition as $`n_e=Z/V_{cell}`$ ($`Z`$ denotes the proton number per cell). The last term in Eq. (24), $`E_e`$, is the kinetic energy of electrons, which is given by

$$E_e=\frac{1}{\pi ^2}_0^{k_e}\sqrt{k^2+m_e^2}k^2𝑑k$$
(28)
where $`k_e=(3\pi ^2n_e)^{1/3}`$ is the Fermi momentum of electrons.

For each baryon density $`n_B`$, we minimize the average energy density $`\epsilon `$ of non-uniform matter with respect to the independent parameters in the Thomas-Fermi approximation. At some higher densities, the heavy nuclei dissolve and the matter becomes homogeneous. We determine the density, at which the phase transition takes place, by comparing the energy density of non-uniform matter with the one of uniform matter.

## IV Properties of neutron star matter

In this section, we present the resulting EOS of neutron star matter in the density range from $`10^7`$ to $`1.2\mathrm{fm}^3`$. At low densities where heavy nuclei exist, the non-uniform matter is described by the Thomas-Fermi approximation, in which the optimal state is determined by minimizing the average energy density with respect to its independent parameters. For the density below $`2.4\times 10^4\mathrm{fm}^3`$, the nucleons form the optimal nuclei and those nuclei build a BCC lattice with uniform electron gas. It is found that the neutrons begin to drip out from nuclei at $`n_B2.4\times 10^4\mathrm{fm}^3`$, then there is a neutron gas in addition to the electron gas. In Fig. 1 we show the neutron and the proton distributions along the straight line joining the centers of the nearest nuclei in the BCC lattice at the average baryon densities $`n_B=0.0001,0.001,0.01,0.05\mathrm{fm}^3`$. As the density increases, the optimal nuclei become closer and more neutron rich. At $`n_B0.06\mathrm{fm}^3`$, the nuclei dissolve and the optimal state is a uniform matter consisting of neutrons, protons, and electrons in $`\beta `$-equilibrium. When the electron chemical potential exceeds the rest mass of the muon (at $`n_B0.11\mathrm{fm}^3`$), it becomes energetically favorable to convert the electrons at the Fermi surface into muons, then the muons appear with the chemical equilibrium condition $`\mu _e=\mu _\mu `$. Hyperons appear at higher densities ($`n_B\stackrel{>}{}0.27\mathrm{fm}^3`$). In Fig. 2 we show the fraction of species $`i`$, $`Y_i=n_i/n_B`$, as a function of the total baryon density $`n_B`$. The composition of uniform neutron star matter is calculated by solving the coupled equations (5)-(9), (13), and (16). The threshold density for a hyperon species is determined not only by its charge and mass but also by the meson mean fields, which are shown in Fig. 3 as functions of baryon density. In the present calculation, $`\mathrm{\Sigma }^{}`$ is the first hyperon which appears at $`n_B0.27\mathrm{fm}^3`$, while $`\mathrm{\Lambda }`$ has almost the same threshold density ($`n_B0.29\mathrm{fm}^3`$). It is partly because the negative charge is much more favorable, even though $`\mathrm{\Sigma }^{}`$ has somewhat larger mass compared with the mass of $`\mathrm{\Lambda }`$. The other hyperons, $`\mathrm{\Sigma }^0`$, $`\mathrm{\Sigma }^+`$, $`\mathrm{\Xi }^{}`$, and $`\mathrm{\Xi }^0`$, appear one by one at higher densities ($`n_B0.57,0.72,0.84,1.17\mathrm{fm}^3`$). The appearance of hyperons causes some decreases of the nucleon fractions. At high densities ($`n_B\stackrel{>}{}0.7\mathrm{fm}^3`$), the $`\mathrm{\Lambda }`$ fraction is larger than the neutron fraction. We note that the hyperon threshold densities and fractions are sensitive to the hyperon couplings, and there are quite large uncertainties in the hyperon couplings. In this work, we adopt the hyperon couplings derived from the quark model.

We display in Fig. 4 the pressure of neutron star matter as a function of energy density. The present EOS shown by the solid curve is compared with the EOS considering only the uniform matter phase (dotted curve), and it is found that the contribution from the non-uniform matter is quite large at low densities. The EOS without hyperons is also shown for comparison by dashed curve. The inclusion of hyperons considerably softens the EOS at high densities, because the conversion of nucleons to hyperons can relieve the Fermi pressure of the nucleons. In Fig. 5 we show the fraction of species $`i`$, $`Y_i`$, in neutron star matter as a function of the average baryon density $`n_B`$. It is very interesting to see the phase transitions in the wide density range. At low densities, all nucleons exist inside nuclei, therefore the fraction of the nucleons in nuclei (dot-dashed curve) is equal to one. The decrease of the electron fraction (dotted curve), which is equal to the proton fraction due to the charge neutrality, implies that the optimal nucleus becomes more and more neutron rich as the density increases. Beyond the neutron drip density ($`n_B2.4\times 10^4\mathrm{fm}^3`$), there is a increasing fraction of the free neutrons outside nuclei (solid curve), and this causes a rapid decrease of the fraction of the nucleons in nuclei (dot-dashed curve). The phase transition from non-uniform matter to uniform matter occurs at $`0.06\mathrm{fm}^3`$, where the heavy nuclei dissolve and the matter consists of neutrons, protons, and electrons in $`\beta `$-equilibrium. We note that the neutron star matter is assumed to be at zero temperature, so there is no free proton gas outside nuclei in the non-uniform matter phase. The muon fraction appears at $`n_B0.11\mathrm{fm}^3`$ with the charge neutrality condition $`Y_\mu +Y_e=Y_p`$. At high densities ($`n_B\stackrel{>}{}0.27\mathrm{fm}^3`$), the hyperon fractions appear, which have been shown more clearly in Fig. 2.

## V Neutron star structure

We calculate the neutron star properties by using the relativistic EOS. The neutron star masses as functions of central baryon density are displayed in Fig. 6. It is shown that the maximum mass of the neutron stars including hyperons is around $`1.6M_{}`$, while it is around $`2.2M_{}`$ without hyperons. The neutron star mass is determined predominantly by the behavior of the EOS at high densities. The inclusion of hyperons considerably softens the EOS at high densities, therefore, results much smaller neutron star masses. The non-uniform matter, which exists in the crusts of neutron stars, has negligible contribution to the total neutron star mass, but it plays an important role in the description of the neutron star profile in the crustal region. In Fig. 7 and 8, we show the number density of the composition in the neutron stars with $`M=1.6M_{}`$ and $`M=1.2M_{}`$ respectively, as a function of radius. It is clear that the uniform matter containing the equilibrium mixture of nucleons, hyperons, and leptons exists in the internal region of the neutron star, while the non-uniform matter phase occurs only in the surface region. The neutron star with $`M=1.6M_{}`$ has much thinner crusts as compared to the case of the neutron star with $`M=1.2M_{}`$. We show in Fig. 9 the mass-radius relations using the EOS with or without hyperons. It is found that the inclusion of hyperons only influences the neutron stars having large masses ($`M\stackrel{>}{}1.2M_{}`$).

## VI CONCLUSION

We have constructed the relativistic EOS of neutron star matter in the density range from $`10^7`$ to $`1.2\mathrm{fm}^3`$. The non-uniform matter at low densities has been described by the Thomas-Fermi approximation, in which the nucleons form the optimal nuclei and those nuclei build a BCC lattice. The uniform matter at high densities has been studied in the RMF theory. We adopted the RMF model with the TM1 parameter set, which was demonstrated to be successful in describing the properties of nuclear matter and finite nuclei including unstable nuclei , and its results were taken as the input in the Thomas-Fermi calculations. Hence we have worked out consistent calculations for uniform matter and non-uniform matter. The phase transition from non-uniform matter to uniform matter is found to take place at $`n_B0.06\mathrm{fm}^3`$. At high densities ($`n_B\stackrel{>}{}0.27\mathrm{fm}^3`$), it is energetically favorable to convert some nucleons into hyperons via weak interactions. The inclusion of hyperons leads to a considerable softening of the EOS at high densities, since the conversion of nucleons to hyperons can relieve the Fermi pressure of the nucleons. We note that the contributions from hyperons are sensitive to the hyperon couplings, here we have adopted the hyperon couplings derived from the quark model. Presently, there exist large uncertainties in hyperon couplings. The hyperon couplings should be constrained by the experimental data of hypernuclei, but the experimental information is deficient for determining them. From the study of single $`\mathrm{\Lambda }`$ hypernuclei, the quark model values of $`\mathrm{\Lambda }`$ hyperon couplings usually predict overbinding of $`\mathrm{\Lambda }`$ single particle energies. It seems that the quark model values of $`\mathrm{\Lambda }`$ hyperon couplings lead to rather strong attraction. This might cause an earlier appearance of $`\mathrm{\Lambda }`$ hyperon. A detailed investigation of the dependence of the results on the hyperon couplings is deferred to future work.

We have employed the present EOS to calculate the neutron star properties. With the appearance of hyperons, the maximum mass of neutron stars turned out to be $`1.6M_{}`$. It is found that the inclusion of hyperons results much smaller neutron star masses due to the softening of the EOS. The core of massive neutron stars is then composed of the equilibrium mixture of nucleons, hyperons, and leptons. The non-uniform matter exists only in the surface region, which forms quite thin crusts of neutron stars. The consideration of the non-uniform matter phase has negligible contribution to the neutron star mass, but it is essential to provide a realistic description of the neutron star structure.

The present calculations have been performed within the framework of the relativistic mean field approach, which is incapable to include pions explicitly. It will be possible and important to construct a complete EOS based on more microscopic theory such as the Dirac-Brueckner-Hartree-Fock approach. Especially, same approach should be employed in the treatment of both uniform matter and non-uniform matter. It is well known that the relativity plays an essential role in describing the nuclear saturation and the nuclear structure, it also brings some distinctive properties in the EOS comparing with the case in the non-relativistic framework. Therefore, it is very interesting and important to study the astrophysical phenomena such as neutron star properties using the relativistic EOS.

## Acknowledgments

The author would like to thank H. Toki, K. Sumiyoshi, and K. Oyamatsu for fruitful discussions and collaborations. This work was supported in part by the National Natural Science Foundation of China under contract No. 10075028 and No. 10135030.


text:
# Aharonov-Bohm oscillations of a tunable quantum ring

## Abstract

With an atomic force microscope a ring geometry with self-aligned in-plane gates was directly written into a GaAs/AlGaAs-heterostructure. Transport measurements in the open regime show only one transmitting mode and Aharonov-Bohm oscillations with more than 50% modulation are observed in the conductance. The tuning via in-plane gates allows to study the Aharonov-Bohm effect in the whole range from the open ring to the Coulomb-blockade regime.

preprint: VERSION 323.00

The Aharonov-Bohm (AB) effect ab-effekt59  has attracted much research interest over the last years in mesoscopic semiconductor physics. Several groups realized lateral Aharonov-Bohm rings ismail91 ; pedersen00 ; casse00  in heterostructures using well established techniques like electron beam lithography and various etching techniques. Recently Piazza et al. realized a vertical AB-interferometer which showed oscillations with amplitudes of 30% piazza00 . Several groups used AB-rings as phase detectors for the transport through quantum dots situated in one arm of the ring yacoby95 ; vanderwiel00 . Measurements on the spectrum of quantum rings were also performed with optical methods lorke00 ; warburton00 .

Here we present data measured on an asymmetric quantum ring with two tuneable point contacts. The ring was fabricated using an atomic force microscope (AFM) as nanolithographic tool. The design of the quantum ring enables us to measure electron interference effects and single-electron charging effects on the same device. In the open regime (resistance of contacts $`Rh/e^2`$) the quantum ring acts as an electron interferometer and we observe AB-oscillations with a modulation amplitude of more than 50%. When the point contacts are pinched off ($`Rh/e^2`$) the ring is separated from the leads by tunnelling barriers. Because of the small diameter we can measure the typical Coulomb-blockade (CB) oscillations expected for a single-electron transistor. In addition we observe AB-like oscillations also in this regime.

The fabrication was done on a GaAs/AlGaAs-heterostructure consisting of 5 nm thick GaAs cap layer, 8 nm of AlGaAs, the Si-$`\delta `$-layer, a 20 nm wide AlGaAs barrier and 100 nm of GaAs (from top to bottom). The two-dimensional electron gas is located 34 nm below the surface with a density of 5$`10^{15}`$ m-2 and a mobility of 42 m2/Vs. The mean free path of the electrons is $`4.9`$ $`\mu `$m. A Hall-bar geometry was defined by standard photolithography and wet-chemical etching. The electron gas was then contacted with alloyed Au/Ge-contacts. For the nanolithography of our samples we use local anodic oxidation with an atomic force microscope (AFM). It was shown by Ishii and Matsumoto that shallow 2DEGs are depleted when the surface is oxidized using a conducting AFM-tip ishii95 . Held et al. held98  demonstrated the very short depletion length (less than 50 nm) of this process. To obtain insulating lines with a breakdown voltage of $`\pm 300`$ mV we apply high oxidation currents ($`I1.0\mu `$A) and write the structures at least twice. Thus we create a lateral structure with self-aligned in-plane gates (IPG). For more details on our current-controlled local oxidation see Ref. keyser .

In Fig. 1(a) an AFM-image of the geometry is shown. The oxide lines appear as rough white-black surface (linewidth $`<120`$ nm). With the oxide lines we define self-aligned in-plane gates (IPG). These are labeled as IPGA, IPGB and the applied voltages as $`V_A,V_B`$. We chose the inner diameter of the quantum ring as $`D_i=190`$ nm and the outer $`D_o=450`$ nm. Thus the outer circumference of our ring is more than three times shorter than the mean free path in the unpatterned 2DEG. We can assume that we are in the ballistic regime and neglect effects of elastic scattering in the ring. The white dashed circle shows the expected path of the electrons passing through the ring with $`D300`$ nm. The ring is connected to the source and drain contacts by two 150 nm wide point contacts (marked with an \*). The conductivity through both point contacts is mainly controlled by the voltage $`V_A`$ applied to IPGA. For $`V_A=V_B=0`$ mV the point contacts are conducting and the resistance of the device is found to be between $`h/e^2`$ and $`h/2e^2`$. This suggests that only one conducting channel is contributing to the transport. All measurements were performed in a dilution refrigerator at a base temperature of $`T=25`$ mK with a standard lock-in technique and an AC-voltage of 5 $`\mu `$V ($`f=89`$ Hz).

Fig. 1(b) shows the conductance $`G(B)`$ of the quantum ring in the open regime with $`V_A=95`$ mV and $`V_B=120`$ mV ($`R<h/e^2`$) in a perpendicular magnetic field $`B`$. We observe AB-oscillations with an amplitude of more than 50%. The power spectrum of the data in Fig. 1(b) is shown in Fig. 1(c). In the power spectrum the dominating feature is a frequency of 16 T-1. This means that every 62 mT a flux quantum enters the area enclosed by the electron paths. From this value we can determine the diameter of the dominating electron orbit in our ring to $`D=300`$ nm. This fits perfectly for the geometry as shown in Fig. 1(a) by the white dashed line. The observation of a dominant frequency at 16 T-1 is an additional indication that only one conducting channel is present in this voltage regime.

Due to the geometry of the device it is possible to pinch off both point contacts simultaneously with a negative voltage applied to IPGA. With $`V_A=150`$ mV we create electronic barriers at the constrictions with low tunnelling transparency and are now able to study the quantum ring in the Coulomb-blockade (CB) regime. In Fig. 2(b) two CB-peaks of the structure are shown. $`G(V_B)`$ exhibits peaks for every electron added to the ring. By sweeping IPGB between -200 mV and -170 mV we increase the electron number $`N`$ on the ring to $`N+2`$. The two peaks are separated by 15 mV which gives a sidegate capacitance $`C_B11`$ aF. This value is consistent with values of our previous devices keyser .

Fig. 2(a) shows a greyscale-plot of the source-drain current $`I_{SD}`$ through the ring in the Coulomb-blockade regime. White (black) displays high (low) current. We observe nice Coulomb-blockade diamonds as expected for a single electron transistor. By analyzing the width of the $`N+1`$-diamond in Fig. 2(a) we determine the overall capacitance $`C_\mathrm{\Sigma }160`$ aF corresponding to a charging energy of the ring of approximately 1 meV.

In the CB-regime we also observe AB-oscillations. By applying a perpendicular magnetic field we measured the change in the conductance of the second CB-peak ($`V_B=177`$ mV). The result is shown in Fig. 3(a) where the variation of the peak height $`\mathrm{\Delta }G(B)`$ is plotted against magnetic field $`B`$ after subtraction of a slowly varying background. $`\mathrm{\Delta }G(B)`$ shows a periodic modulation with increasing magnetic field. According to Tan and Inkson tan96  one expects that the peak amplitude oscillates with each flux quantum $`\mathrm{\Phi }_0`$ entering the quantum ring. This behaviour was recently observed by Fuhrer et al. fuhrer\_cond01  for similar fabricated quantum rings. The more complicated oscillations shown in Fig. 3(a) can be interpreted as a mixing of several electron orbits that contribute to the tunnelling transport since the ground state changes with magnetic field.

The corresponding power spectrum of $`\mathrm{\Delta }G`$ in Fig. 3(a) is shown in Fig. 3(b). For our ring we obtain a clear peak centered at 28 T-1 which means that every 36 mT a flux quantum enters the area surrounded by the tunnelling electrons. The corresponding electron orbit has a diameter of 380 nm which is in good agreement with the geometric dimensions of our structure. There is also a weaker mode present at 10 T-1 for electrons cycling closer around the inner diameter of the ring ($`D230`$ nm). The two higher frequency components at 45 T-1 and 63 T-1 that appear in Fig. 3(b) are due to electrons that travel twice or three times around the ring before tunnelling into the drain contact.

The design of this device with the attached in-plane gates allows to measure the electrical Aharonov-Bohm baumgartner98  effect as well (data not presented here). It is also possible to tune the tunnelling barriers into an intermediate coupling regime to study the Kondo-effect goldhaber98  in such quantum rings.

In conclusion we have fabricated a sub-micron quantum ring structure with direct nanolithography using an atomic force microscope. In the open transport regime we observed Aharonov-Bohm oscillations with amplitudes of more than 50%. The device was even tuned into the Coulomb-blockade regime now showing Aharonov-Bohm like oscillations. These rings are ideally suitable for detailed studies of phase coherent and interference effects in ballistic systems from the strong to the weak coupling regime.

We acknowledge financial support from the BMBF. We thank F. Hohls and P. Hullmann for helpful discussions.