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# First-order Θ-point of a single polymer chain

## Abstract

Conformational transitions of a single macromolecule of finite size $`N`$ cannot be described within standard thermodynamic framework. Taking as a basis a simple model of homopolymer exhibiting a coil-globule transition, we show that a relevant approach is to describe the thermal equilibrium distribution $`P_N^{(\beta )}(t)`$ of some variable $`t`$ characterizing the conformation. Although the mean order parameter exhibits a second-order behaviour in the infinite-size limit, the $`\mathrm{\Theta }`$-point arises from the coexistence of two distinct populations, associated with two well-separated peaks of $`P_N^{(\beta )}(t)`$ and identified respectively with a coil state and a globule state. Remarkably, this first-order feature increases with the size of the chain. It allows to describe the transition within a two-state model, well-suited to analyse experimental data.

PACS numbers: 05.70.Fh, 36.20.Ey, 64.60.Kw

The recent advances of single molecule experiments allow a direct access to the microscopic conformation of a macromolecule at thermal equilibrium. Interpretation of such experimental data requires to stick to a finite-size framework. In particular, a straightforward application of the standard thermodynamic description and classification of phase transitions to conformational transitions of isolated macromolecules of size $`N`$ is highly questionable. We promote the analysis of the thermal equilibrium distribution $`P_N^{(\beta )}(t)`$ of some conformational parameter $`t`$ of the macromolecule. $`\beta `$ is as usual equal to $`1/k_BT`$, where $`k_B`$ is the Boltzmann constant and $`T`$ the absolute temperature. We illustrate such a procedure and its motivations on a simple model of coil-globule transition. A main puzzle is the apparent contradiction between the tricritical scaling properties predicted at the $`\mathrm{\Theta }`$-point and the experimental observations of coexistence of two populations with well-separated features, identified with coil and globule states.

In a previous study, we evidenced that the relevant order parameter $`t`$ to unravel the coil-globule transition of an isolated polymer chain of size $`N`$ with excluded-volume interactions is a power of the density $`\rho =Nr^3`$, where $`r`$ is the radius of gyration in a given configuration:

$$t=\rho ^{1/(\nu d1)}=\left(N/r^3\right)^{5/4}$$
(1)
(here $`d=3`$ and $`\nu =3/5`$ is the Flory exponent). The distribution $`P_N(t)`$ at infinite temperature has been deduced from scaling arguments supplemented with numerical simulations. Choosing an energy $`U=NJt`$ where $`J`$ is some coupling constant, that accounts within a mean-field approximation for attractive interactions at contacts, the expression $`P_N^{(\beta )}(t)`$ for the Boltzmann-Gibbs distribution of the chain is:

$$P_N^{(\beta )}(t)t^ce^{A^{}(Nt)^q}e^{N[(A\beta J)t+Bt^n]}$$
(2)
$`A`$, $`A^{}`$, $`B`$, $`c`$ and $`n`$ are numerical constants fitted on simulation data, with $`n2`$ and $`c`$ undoubtedly lower than $`1`$ ($`c1.13`$). We introduce a reduced temperature:

$$\tau =1\theta /T=1\beta J/A$$
(3)
For $`\tau >0`$, the distribution is strongly peaked around a value of $`t`$ of order $`1/N`$. This corresponds to values of $`r`$ of order $`N^\nu `$; it leads to identify this high temperature regime with a coil phase. For $`\tau <0`$, $`P_N^{(\beta )}(t)`$ is now peaked in the region where $`t`$ is of order 1. This corresponds to values of $`r`$ of order $`N^{1/d}`$ and leads to identify this low temperature regime with a globule phase. The temperature $`\theta =J/k_BA`$ thus gives a rough estimate of the transition temperature.

Focusing on the transition, we investigate more precisely the size and temperature dependence of the distribution $`P_N^{(\beta )}(t)`$. It involves a scale-invariant factor:

$$h(\widehat{\tau },\widehat{t})=\widehat{t}^ce^{A\widehat{\tau }\widehat{t}B\widehat{t}^n}$$
(4)
where the scaling variables are:

$$\widehat{t}=tN^{1/n}\mathrm{and}\widehat{\tau }=\tau N^{11/n}$$
(5)
The corresponding distribution writes:

$$\widehat{P}_N(\widehat{\tau },\widehat{t})=\frac{h(\widehat{\tau },\widehat{t})e^{A^{}N^{q(11/n)}\widehat{t}^q}}{_c(N,\widehat{\tau })}$$
(6)
where the normalization factor $`_c(N,\widehat{\tau })`$, strongly depending on the value of $`c`$ as we shall see, ensures that $`_0^{\mathrm{}}\widehat{P}_N(\widehat{\tau },\widehat{t})𝑑\widehat{t}=1`$. One might guess at first sight that a scaling regime should be obtained at fixed values of $`\widehat{\tau }`$ when $`N\mathrm{}`$. But due to the value $`c<1`$, the limiting function $`h(\widehat{\tau },\widehat{t})=\widehat{t}^ce^{A\widehat{\tau }\widehat{t}B\widehat{t}^n}`$ is not integrable in $`\widehat{t}=0`$. This obviously compels to focus on the finite-size distribution $`\widehat{P}_N(\widehat{\tau },\widehat{t})`$: the relevance of the size-dependent contribution factor $`e^{A^{}N^{q(11/n)}\widehat{t}^q}`$ in $`_c(N,\widehat{\tau })`$ breaks the scale invariance. In order to elucidate the influence of the factor $`\widehat{t}^c`$ on the conformational transition, we shall compare the actual case $`c1.13`$ with more general values of $`c`$, in particular $`c>1`$.

A bimodal shape of $`\widehat{P}_N(\widehat{\tau },\widehat{t})`$ is never observed for $`c0`$, neither for $`c<0`$ and $`N`$ smaller than a value $`N_0(c)|c|^4`$ ($`N_0=45`$ for $`c=1.13`$); only one peak exists and it slowly shifts from the coil region towards the globule region as temperature decreases. In this case, represented on Figure 1a, the transition is continuous and no temperature of transition can be clearly defined. Let us now turn, in all what follows, to the case $`c<0`$. For $`NN_0(c)`$, $`P_N^{(\beta )}(t)`$ exhibits two peaks in some range of temperatures. Indeed, a globule peak exists for rescaled temperatures $`\widehat{\tau }<\widehat{\tau }_g(N)`$, where $`\widehat{\tau }_g(N)`$ slightly decreases from a critical value $`\widehat{\tau }_0=\widehat{\tau }_g(N_0)<0`$ to an asymptotic value $`\widehat{\tau }_g(\mathrm{})|c|^{(n1)/n}`$. The actual value $`c=1.13`$ gives $`\widehat{\tau }_03.2`$ and $`\widehat{\tau }_g(\mathrm{})4`$. A coil peak exists as soon as $`\tau >\tau _c(N)`$ where $`\tau _c(N)`$ rapidly increases from $`\tau _0`$ towards an asymptotic value $`\tau _c(\mathrm{})<0`$ independent of $`N`$ (here $`\tau _c(\mathrm{})0.4`$). The rescaled bound $`|\widehat{\tau }_c|`$ thus behaves as $`N^{11/n}`$, so that a coil peak always exists in the scaling region ($`\widehat{\tau }`$ finite) for $`N`$ enough large.

The bimodal shape of the single molecule distribution reflects straightforwardly on the statistics describing a dilute solution (enough dilute to neglect interactions between different chains): it indicates that a coil population and a globule population coexist in the interval of rescaled temperatures $`[\widehat{\tau }_c(N),\widehat{\tau }_g(N)]`$. As represented on Figure 1b, the thermal transition at fixed $`N`$ is achieved through an exchange of weight between the two peaks. A crucial point is that their positions $`\widehat{t}_c`$ and $`\widehat{t}_g`$ remain well-separated when temperature varies: they are located on each side of a value $`\widehat{x}(N)`$ increasing with $`N`$ from $`\widehat{x}_0`$ towards and asymptotic value $`\widehat{x}_{\mathrm{}}=[|c|/n(n1)B]^{1/n}`$ (in our case, $`\widehat{x}_013`$ and $`\widehat{x}_{\mathrm{}}26`$). This seems to indicate that our model exhibits a first-order coil-globule transition. We shall now give a stronger support of this assertion.

A first caveat concerns the experimental reality of the coexistence. It is actually possible to distinguish two populations only if the height of $`\widehat{P}_N(\widehat{\tau },\widehat{t})`$ at the minimum $`\widehat{t}_m`$ (located between $`\widehat{t}_c`$ and $`\widehat{t}_g`$) differs significantly from the height of the peaks. We have checked that it is true for $`N`$ enough large. It is then sensible to partition the configuration space in two disjoint “macrostates”: a coil state $`\{\widehat{t}<\widehat{x}(N)\}`$ and a globule state $`\{\widehat{t}>\widehat{x}(N)\}`$ as the peaks remain located on each side of $`\widehat{x}(N)`$ as soon as they exist, even alone. Coexistence is actually observed if the fractions of molecules in each state, i.e. the areas of the two peaks, have comparable values. Let:

$$\kappa (\widehat{\tau },N)=\frac{\text{globule peak area}}{\text{coil peak area}}$$
(7)
$`\kappa (\widehat{\tau },N)`$ is the equilibrium constant of the transition between the two states and it can be deduced from various experimental data. Such a mapping onto a two-state model relates the theoretical description based on the knowledge of the configurational statistics and the experimental observations through a coarse-graining of the configuration space and not through a thermodynamic limit. The relevance and the validity of this approach will be discussed elsewhere. A keypoint is that the splitting is independent of the temperature and covers the whole configuration space.

Estimation of the contribution of each peak to the total area $`_c(\widehat{\tau },N)`$ leads to distinguish two situations. For $`c1`$, the coexistence condition $`\kappa (\widehat{\tau },N)=1`$ writes:

$$\frac{(1+c)}{2}\mathrm{ln}N=\frac{A^2}{4B}\widehat{\tau }^2+\mathrm{ln}𝒞+c\mathrm{ln}|\widehat{\tau }|$$
(8)
where $`𝒞`$ is some numerical constant. The coexistence curve $`\widehat{\tau }_{coex}(N)`$ and associated phase diagram is shown in Figure 2. It evidences that coexistence in equal proportions of coil and globule phases is observed only for large enough chains. The shape of the coexistence curve is similar for any $`c1`$; $`\widehat{\tau }_{coex}(N)`$ behaves as $`\mathrm{log}N`$ for large $`N`$. The coexistence region has a width $`\mathrm{\Delta }\widehat{\tau }1/\sqrt{\mathrm{log}N}`$: it tends to 0 as $`N\mathrm{}`$, so that it makes sense to speak of a “phase transition” in the infinite-size limit. As expected, $`\tau _{coex}=\widehat{\tau }_{coex}N^{(11/n)}`$ tends to 0 as $`N\mathrm{}`$, supporting the estimate $`\theta =J/k_BA`$ of the transition temperature. The shape of the coexistence curve shows that $`N`$ is not only the size but also a control parameter ruling the transition: increasing $`N`$ at fixed $`\widehat{\tau }`$ leads into the coil phase.

For $`1<c<0`$, the coexistence curve is qualitatively different: $`\widehat{\tau }_{coex}(c,N)`$ rapidly tends to a finite negative asymptotic value. Nevertheless, the thermal behaviour at fixed $`N`$ (enough large) remains unchanged.

In conclusion, for any $`c<0`$ and whatever large is $`N`$ (and $`N>N_0(c)`$), two populations with distinct features coexist in some range of temperatures; in this respect, the coil-globule transition thus appears as a first-order transition, even in the limit as $`N\mathrm{}`$.

Coming back to the unscaled variable $`t`$, the minimal distance between the two peaks in the coexistence region satisfies $`\mathrm{\Delta }t<\widehat{x}N^{(11/n)}`$, hence tends to 0 as $`N`$ tends to infinity. The globule density right at the transition point tends to 0 as $`\rho _gN^{2/5}`$. This means that in the infinite-size limit, the transition occurs at $`\tau =0`$ and coil and globule densities coincide then both to 0. In this respect, this infinite-size coil-globule transition shows some features of a second-order transition, for example the shape of the mean order parameter $`<t>`$ with respect to the reduced temperature $`\tau `$ has the characteristic shape of a second-order transition, as shown on Figure 3. Nevertheless, the transition occurs through the coexistence of a coil population, whose statistics is controlled only by the size $`N`$, and a globule population, whose statistics is scale-invariant and controlled only by the rescaled temperature $`\widehat{\tau }`$, as it can be seen on the location and shape of the corresponding peaks. The first-order nature of the transition originates in the incompatible scale behaviours of the two sets of conformations; hence, it is likely to be observed in some other coil-globule transitions, for enough large chain sizes, as soon as the shape of the distribution $`P_N(t)`$ (infinite-temperature distribution, describing the purely entropic contribution), gives enough weight to the coil region (here for $`c<0`$). A striking signature is the behaviour of the densities along the coexistence curve:

$$\underset{N\mathrm{}}{lim}\rho _g/\rho _c=(\widehat{t}_g/\widehat{t}_c)^{4/5}=\mathrm{}$$
(9)
showing that in fact, the physical difference between the two phases increases with the size $`N`$. This first-order nature can be missed in small size but it should appear in the infinite-size description. Moreover, it plays a crucial role in the scaling behaviour of the moments. The first moment writes:

$$<\widehat{t}>=\frac{_{1+c}(N,\widehat{\tau })}{_c(N,\widehat{\tau })}$$
(10)
where

$$_{1+c}=_0^{\mathrm{}}\widehat{t}^{c+1}e^{A\widehat{\tau }\widehat{t}B\widehat{t}^n}e^{A^{}N^{q(11/n)}\widehat{t}^q}𝑑\widehat{t}$$
(11)
Whereas the scaling behaviour of $`_{1+c}(N,\widehat{\tau })`$ depends only on the sign of $`\widehat{\tau }`$, the scaling behaviour of $`_c(N,\widehat{\tau })`$ differs on each side of the coexistence curve $`\widehat{\tau }_{coex}(c,N)`$ represented on Figure 2. Indeed, the contribution of the globule peak to $`_c`$ is overwhelming on the left-side (i.e. below) of the coexistence curve whereas the contribution of the coil peak is overwhelming on its right-side (i.e. above):

$$_c\{\begin{array}{cc}N^{(c+1)(11/n)}\hfill & \text{above}\hfill \\ & \\ \left(\frac{A\widehat{\tau }}{nB}\right)^{\frac{c}{n1}}e^{(n1)B(A\widehat{\tau }/nB)^{\frac{n}{n1}}}\hfill & \text{below}\hfill \end{array}$$
(12)
An intermediate scaling region $`\widehat{\tau }_{coex}(c,N)<\widehat{\tau }<0`$ thus appears, where an anomalous tricritical scaling is observed. A detailed presentation of the various scaling regimes following from the first-order nature of the transition will be presented in a following paper.

$`\widehat{P}_N(\widehat{\tau },\widehat{t})`$ actually describes the configurational statistics of the population provided the thermal equilibrium hypothesis is satisfied. This is valid as soon as the system never remains trapped in some region of the configuration space. A practical criterion is to check that there is no bottleneck between the two peaks hence no prohibitory barrier between the associated sets of configurations; a rigorous criterion would require to describe the chain dynamics and is far beyond the scope of the equilibrium picture sketched here.

Although our model of energy is too crude to account for all the details of the actual coil-globule transition, some experimental results support the given picture. Yoshikawa et al. indeed observed the coexistence of coil-like and globule-like conformations in a dilute solution of DNA segments, marked all along their length with fluorescent probes. Such coexistence cannot be accounted for in the standard tricritical picture.

We believe that our example illustrates the different behaviours that may underlie a conformational transition, as those involved in biological functioning. The moral is two-fold:

— in numerical simulations of conformational transitions, the relevant quantity to be studied is the distribution of the order parameter, here $`P_N^\beta (t)`$. Analysis of the moments is not sufficient to reveal the underlying first-order nature of the transition.

— in experimental studies of conformational transitions, the first question to be answered is whether the coexistence of two distinct populations can be observed in some range of temperatures; such an occurence justifies to analyze experimental data within a two-state model. Single molecule observations, now at hand, allow a direct determination of the order parameter distribution; the framework here presented provides a guideline for such novel experimental studies.

Captions

Figure 1:

(a) Continuous transition for small sizes $`N<N_0`$. Here $`N=20`$, $`c=1.13`$ and $`N_0=45`$. The evolution of the shape of the graph of $`\widehat{P}_N(\widehat{\tau },\widehat{t})`$ as the rescaled temperature $`\widehat{\tau }`$ decreases (respectively $`\widehat{\tau }=2`$, $`\widehat{\tau }=4.6`$ and $`\widehat{\tau }=8`$) clearly indicates a continuous transition in which the characteristics of a single population evolves smoothly with $`\widehat{\tau }`$.

(b) Evidence of a first-order transition on the shape of $`\widehat{P}_N(\widehat{\tau },\widehat{t})`$, plotted with respect to the rescaled variable $`\widehat{t}`$ at fixed $`N`$ and for various $`\widehat{\tau }`$. Here $`N=2000`$ and $`c=1.13`$. Curve $`\widehat{\tau }=2`$: only a coil peak is present. Curve $`\widehat{\tau }=8`$: only a globule peak is present. Curve $`\widehat{\tau }=4.86`$: two peaks exist, leading to the coexistence of two distinct populations in dilute solution. The inset shows an enlarged view of the coil region ($`\widehat{t}<10`$).

Figure 2: Phase diagram in $`(\widehat{\tau },\mathrm{log}N)`$-space for $`c1`$ (here $`c=1.13`$). The vertical straight line $`\widehat{\tau }=\widehat{\tau }_g`$ bounds above the domain of temperatures where well-identified globule state (a globule peak) exists. The bold curve corresponds to the coexistence in equal proportions of coil and globule populations ($`\kappa =1`$ in equation (7)); it behaves as $`\sqrt{\mathrm{log}N}`$ for large $`N`$ . The neighbouring curves bound the coexistence region ($`\kappa =10`$ on the globule side and $`\kappa =0.1`$ on the coil side) of width $`\mathrm{\Delta }\widehat{\tau }(N)1/\sqrt{\mathrm{log}N}`$ for large $`N`$. A first-order transition occurs when $`\widehat{\tau }`$ increases at fixed $`N`$ or when $`N`$ increases at fixed $`\widehat{\tau }<\widehat{\tau }_g`$.

Figure 3: Plot of the average order parameter $`<t>`$ with respect to the reduced temperature $`\tau `$ for $`N=20`$ ($`+`$), $`N=100`$ ($`\mathrm{}`$) and $`N=1000`$ ($``$); in the limit as $`N\mathrm{}`$, the curve exhibits the typical shape of a second-order transition.


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# Peculiarities of structural changes in Pd and Pd-alloys.

## I Introduction

Unique ability of palladium for big quantity of hydrogen dissolving was discovered about 130 years ago by Graham , the one of most known UK chemists. The dissolving of H in Pd considerably has influence over physical properties . The Pd-H alloy is diamagnetic and super conductive though Pd is strongly paramagnetic. These differences are connected with the atomic and electronic structural changes at H dissolving in Pd. Here only atomic structure characteristics will be considered. Solid solutions of H in Pd create $`\alpha `$ \- phase if H concentration ( this values are described as $`n_H/n_{Pd}`$ where $`n_H`$ and $`n_{Pd}`$ are quantities of H and Pd atoms,respectively ) is not more than 0.02-0.03 or $`\beta `$\- phase if H concentration is more than 0.6. If H concentration is between those values mix of these phases appears. In both phases Pd - atoms create fcc-structure, where H - atoms are in octapores. Distance between Pd - atoms in $`\beta `$ \- phase exceeds corresponding distance in $`\alpha `$ \- phase on 3%‘. That is why $`\alpha \beta `$ phase conversations processes are followed by the defect generation. Structural changes taking place in Pd - H during the saturation and following degassing have become an object of systematic researching very recently. The results of the researching of $`\alpha `$ \- and $`\beta `$ \- phases peculiarities changes of shares relations and defect structures forming during $`\alpha \beta `$ ( during saturation) and during $`\beta \alpha `$ (during degassing) processes were the most interesting. These processes including their kinetics have been fully discovered in the cycle of our researching \[4 - 12\].

Non-ordinary data received in these researching showed the important role of defect structure forming ( at saturation ) and transforming ( during degassing ). That is why the character of hydrogen influence on structural changes in Pd - H solutions and their kinetics were very interesting. Disordered mutual Pd and M atoms distribution is the source of the additional defect structure formation comparing to Pd. The brightest effects should be expected in those solutions that are different from Pd by the degree of affinity to hydrogen. It could lead to some new characteristics of structural changes in palladium systems appearance under the influence of the saturated hydrogen. The results of the researching \[13-16\] confirmed that the structural changes in palladium solutions have non-trivial character.

The purpose of this paper is to consider Pd and some Pd-M solutions structural changes characteristics at the saturation and following degassing. The researching was led by X-rays methods that are described in detail in \[4-16\].

The hydrogen saturation has been led by electro-chemical method at the current density 2.5-80mA/sq. sm and the saturation time was 7-120min. The samples degassing going spontaneously while kept at the open air leads to spontaneous structural changes in the samples saturated by hydrogen.

Researched samples were the plates with the thickness of 0.1-2mm, whose surfaces were polished and ground. The deformation effects in some samples were taken off by the annealing. The saturation was led either by one act or by some acts of repeating cycles ’saturation-degassing’ (cycling).

## II  The peculiarities of phase transformation in Pd-H.

Let’s take a look at the curves of the $`\beta `$-phase concentration p(t) dependence on the saturation time at low current density (2.5mA/sq.sm). Fig. 1 shows the dependence of lnp(t) function on the saturation time. Curves 1,2,3 relate to such blocks of coherent scattering (further - hkl-blocks), whose crystallographic plains with (100), (311), (110) indexes, respectively, are parallel to external surface of the sample. Fig.1 shows also that the experimental points lay on the straight lines that do not go through the coordinates beginning.

Received data shows the dependence of $`\beta `$ \- phase concentration on time, which is

$$p(t)=1\mathrm{exp}[\gamma (tt_0)]$$
(1)
here $`\gamma `$\- is logarithmic velocity of $`\beta `$ -phase quantity growth, $`t_0`$-the incubation period duration. The logarithmic velocity of the growth and the incubation period duration depend on crystallographic orientation of block plains relatively to external surface. $`\gamma `$ reaches its maximum at ( 100 ) blocks and minimum at ( 110 ) blocks,$`t_0`$ , on the contrary, reaches its minimum at (100) blocks and its maximum at (110) blocks. The orientation dependence considered to be stronger for $`\gamma `$ value than for $`t_0`$ ’s. Besides $`t_0`$ and $`\gamma `$ seemed to depend on current density $`j`$ essentially. At $`j`$ increasing up to 25mA/sq.cm $`t_0`$ becomes almost 40 times less for ( 100 ) blocks,$`\gamma `$ becomes one order more.

This data could be explained basing on the phase transformation of 1st order \[ 7 \] kinetics theory. According to this theory phase transformation from $`\beta `$ to $`\alpha `$ \- phase takes place then the decreasing of volume energy connected to creating of new phase exceeds energy loss which has gone for appearance of boundaries between new phase and old one, defect generation, increasing of matrix elastic energy connected to elastic tension appearance because of specific volume phase difference. During $`\alpha \beta `$ \- transformation effective pressure of saturating hydrogen, defined by current density in electrolytic bath is included in thermodynamic stimulus. The embryos of new phase at $`\alpha \beta `$ transformation have the plate form. That is why energetic loss connected to elastic tension in matrix because of the inbuilding there of the new embryos has an anisotropy . Elastic energy of this kind of embryos appearing reaches minimum if their surfaces are parallel to the crystallographic plains kind of ( 100 ).

Defect structure has an influence over thermodynamic stimulus of phase transformations and kinetics of this transformation. It has been shown experimentally that the phase transformation takes place by the way of spontaneous moving of the boundary between $`\alpha `$ and $`\beta `$ \- phases. Because of that the velocity of $`\beta `$ \- phase concentration increasing depends on energetic barriers value, which have to be got over during this boundary migration on the potential relief of $`\alpha `$ -phase crystal. The defects leading to non-regularly distributed energetic barriers of different highness hamper the board moving and decreasing of $`\alpha \beta `$ transformation velocity . The energy of inter-phase boundary migration reaches its minimum if the embryo surface is parallel to the crystallographic plains kind of (100).

Specified factors explain the existence of the incubation period and its anisotropy, decreasing $`t_0`$ at the j increasing and its increasing at the defect concentration increasing, stronger anisotropy of new phase growth velocity.

Let us consider the peculiarity of the structural changes during $`\beta \alpha `$ transformation. The researching was led after one-act saturation of annealed and deformed samples and annealed samples saturated by a few cycles.

The $`\beta \alpha `$ transformation in one act saturated ( j=40mA/sq.sm,

$`t_{sat}`$ =15min) annealed sample had started right away after the saturation, during first 25 hours the $`\beta `$\- phase contains became 30 times less. First 5 hours had been an incubation period in deformed sample. The $`\beta `$-phase concentration had became 2.5 times less during next 25 hours . During next 150 hours it had decreased to 30 % from the original value.

The $`\beta `$ \- phase concentration changing at cycle saturation of annealed sample is showed by Fig. 2 and 3 . Fig. 2 shows that the incubation period is absent during first three cycles. The degassing velocity is decreasing while the number of cycles is increasing. The incubation period appears after fourth saturation. The curves of dependence of the $`\beta `$-phase concentration after ninth saturation are showed on Fig. 3. Right after this saturation p (t) was 80%. This value stays unchangeable during 4 thousand hours. After that the $`\beta `$ -phase concentration was decreasing during 46 thousand hours. Then the concentration of this phase stopped changing. This stop was fixed during 50 thousand hours. After that the p (t) changing which has oscillating character starts again.

Therefore, $`\beta \alpha `$ process has the stage character. Unlike the $`\alpha \beta `$ process, the $`\beta \alpha `$ transformation takes place spontaneously while kept at open air. Its initial stage is hampered by original defect structure. Further process developing is specified by new defect generation and following defect structure transformation.

Regarding to it the incubation period was noticed after one-act saturation only in deformed sample. Starting after fourth saturation it was noticed in annealed sample. After ninth saturation its duration was much longer than after the mechanical treatment applied to surface because the density of dislocations is essentially bigger .

The p(t) decreasing during next stage of degassing corresponds to the exponential characteristics only at the defect concentration which is not big. The increasing of this concentration and the creating of complexes (vacation complexes, dislocation walls ) following it, leads to appearance of wider and higher energetic barriers in a space. It provides, regarding to , its transition to power and even to logarithmic dependence of p(t) decreasing. The transition to the next stage where p(t) stops changing is caused by specific transformation of defect structure. One of its characteristics is blocks growth in $`\alpha `$-phase \[ \], which takes place because of dislocation walls migration to blocks boundaries. Because this process happens in different parts of sample with different velocities, the additional non-regularity appears in the system in distribution of energetic barriers on potential relief of the $`\alpha `$-phase crystals. This leads to additional hampering of inter-phase boundaries, which stops the process of p(t) decreasing. After the blocks enlargement process finishing this hampering factor of boundaries migration disappears. The defect and hydrogen accumulation in blocks boundaries can lead to opposite procces. As a result the p(t) changing procces, which is going to have an oscillating charactert may go on This leads to the next stage of relaxation.

Therefore, the character of the structural changes at hydrogen saturation and degassing seemed to be closely connected to the defect structure transformation process taking place simultaneously.

## III The structural changes in Pd-M-H alloys and their time dependence.

Found non-ordinary kinetics of structural changes in Pd-H caused by defect structure transformation had stimulated the structural changes kinetics researching in Pd-M-H alloys.

The kinetics aspects of those changes were being researched on Pd alloys with W\[13-14\], Sm, Er\[16-21\] and,besides,the most in detail on annealed Pd-W (11.3 at% W) and deformed Pd-Er (8at%Er). The ingredients of those alloys are essentially distinguished by the degree of the affinity to hydrogen and,besides,W’s affinity to hydrogen is lower than Pd’s and Er has higher one than Pd does. Regarding to the diagrams of equilibrium for these alloys, $`\beta `$ -phase does not appear. Pd-W alloy (11.3at%W) in accordance to  is characterized by the appearance of regions rich in W, that sizes are 2-3nm and superfluous concentration of vacancions . Pd-Er alloys (8at%Er) is close to the solubility boundary.

Let us take a look at the experimental data for Pd-W alloys. Fig. 4 shows the dependence of $`ln(I_{400}/I_{200})`$ on time after third saturation (here $`I_{400}`$ and $`I_{200}`$ are normalized intensities of the diffraction maximums (400) and (200)\[13-14\]. This dependence seems to be quasi-periodic.Its character shows that the oscillation processes of two types take place in the system. One of them is connected to the structural changes causing the quasi-periodic changes of $`ln(I_{400}/I_{200})`$ function. On the initial stage those oscillation have a period of 7 days approximately. The second one is connected to the structure changes that are characterized by abrupt short-term enbroadings of diffraction maximums and decreasing of their top parts, that happen every 4-5 weeks ( the enbroaded diffraction maximums ’wings’ expand so far that their proper measurements are unlikely possible). Quasi periodic structural changes of 1-st type transform to the stochastic ones after system’s transition through the structural change of 2-nd type.

The $`ln(I_{400}/I_{200})`$ function decreasing for the first of those processes can be caused by the appearance of defect regions that sizes are 2-3 nm. Those regions differ from the matrix by the specific volume. The increasing of function can be connected either to dissolving of those regions or to the approaching of their specific volume to the matrix’s one ( their disappearance as defect ones). The width oscillations of diffraction maxima can be connected to appearance and following disintegration of dislocation loops that sizes are 5-10nm.

The oscillation structural changes appearance after the hydrogen saturation of the system indicates the clusters rich in hydrogen formation in the matrix rich in Pd. The specific volume of these clusters is bigger than matrix’s and because of it they are not stable in thermodynamics meaning in normal conditions. For the non-contradictory model of this phenomenon construction one should suppose that the non-stability decreasing would take place in account of its defect degree decreasing because of the diffusion of the superfluous vacancies being in this alloy into clusters enriched by hydrogen. Vacancies deficit arising during this process in the regions rich in W will be stimulated by the contra-directed vacancies diffusion. The consequence of it will be the oscillation process of vacancies moving that will lead to the structural oscillation of 1-st type. After a few periods the concentration of vacancies in regions rich in palladium become so high that it seems more profitable to form large vacancies dislocation’s loops during the intermediate period. But those loops are not stable. Soon after their arising they disintegrate, after that the process of defect clusters formation and disappearance renews. The offered model is, of course, hypothesis and needs more direct proves. Nevertheless, it describes experimental data and, undoubtedly, can be the base of stricter model for the found phenomenon researching.

The initial condition of deformed by grinding and polishing Pd-8%atEr alloy is characterized by essentially non-homogeneous distribution of the ingredients and availability of strong enough stretching tension which is perpendicular to the surface. After the hydrogen saturation this tension transformed to compression tension as strong as it was. Maximum compression tension reaches in 2 days after the hydrogen saturation. After 8 days its value has become 25 % less, after that it stays practically the same during 1. 5 years of the observation\[17-18\].

The form of the diffraction maxima had changed after the saturation. They became doublets (fig.5). This indicates the arising of two phases that essentially differ from each other by the period of lattice in considered system. One may see that the profiles of maxima dependence on time has oscillating character (fig.6). The computer analysis of those profiles lets us determine the time dependencies of differences in concentrations of erbium in corresponding phases and specific portions of those phases. The data presented on the fig.7 shows that non-regular oscillating (stochastic) changes of the indicated characteristics have been taking place for 1.5 years. These oscillations happen on the initial stage of degassing when there is 10-20% of H in the system and on the later stages when the concentration of H is not more than 1%.

For the received data explaining the model taking into consideration the idea of microscopic theory of alloys and synergetic has been elaborated. The lattice compression which has been found after the saturation can be caused by the transformation of defect-metal (DM) complexes being in alloy before the saturation into hydrogen-defect-metal (HDM) complexes because of the bigger energy of hydrogen -defect bond in Pd. Therefore, the last complexes have low specific volume. These complexes because of high erbium’s affinity to hydrogen attract erbium atoms and become traps for erbium. These traps play mutual role. They keep the system in non-equilibrium condition and lead to rising diffusion appearance. According to synergetic conception, non-equilibrium condition of the system admits the appearance of the oscillating processes  connected to self-organization of defect-structural states. The competition of rising and gradient diffusions present the mechanism allowing possible oscillating processes to be realized. The diffusion fluxes multitude caused by this competition in two-phase system containing the Er traps leads to oscillating character of the phase transformation kinetics. The stochastic character of those oscillations is connected to the essential difference of the relaxation time of different oscillating processes in considered system.

## IV Conclusion.

Therefore, the structural changes peculiarities in hydrogen-containing systems Pd-H and Pd-M-H, whose M-ingredients essentially differ from each other by the degree of affinity to hydrogen were considered in this paper. Non-trivial kinetics of $`\beta \alpha `$ transformation has been found for Pd-H. The most important its peculiarity is the alternation of the stages where the $`\beta `$-phase concentration changing happens or does not happen This phenomenon is connected to the influence of as original defect structure as its transformation during the procces of phase transformation over $`\beta \alpha `$ transformation kinetics. The second important $`\alpha \beta `$ transformation peculiarity is strong dependence of the p(t) function on (hkl)-blocks orientation relatively its external surface. It caused by the elastic energy dependence evoked by the plate formation, on its orientation in the blocks.

The structural changes kinetics in Pd-M-H has an oscillating character. This kinetics peculiarities are connected to the defect subsystem caused by non- homogeneous distribution of the metal ingredients and ,as a result, by hydrogen non-homogeneous distribution. Hydrogen is being captured by regions that have high energy of the bond to hydrogen that keeps the system in non-equilibrium state. This leads to diffusion fluxes multitude where arising and gradient diffusion are competing. As a result, ’static’ non-stability transforms into dynamics one similar to Benard’s cells . According to real alloy structure the oscillation character of the structural changes can acquire different characters. The structural changes are the defect regions appearance and disappearance alternation in Pd-W-H. The structural changes have the form of phase transformations of stochastic type in Pd-Er-H.

The long-term oscillating structural changes in hydrogen-containing alloys correlate with the similar strength characteristics changes; for example roll steel . That is why actual direction of further investigations is founding of such metallic alloys for that this phenomenon is observed, researching of their nature and their practical use possibility.

Acknoledgements

This work has been supported by the Russian Fund of Fundamental Research, under grant #99-02-16135.


text:
# How fast does Langton’s ant move?

((submitted to the Journal of Statistical Physics - April 2000))

## Abstract

The automaton known as ‘Langton’s ant’ exhibits a dynamical transition from a disordered phase to an ordered phase where the particle dynamics (the ant) produces a regular periodic pattern (called ‘highway’). Despite the simplicity of its basic algorithm, Langton’s ant has remained a puzzle in terms of analytical description. Here I show that the highway dynamics obeys a discrete equation where from the speed of the ant ($`c=\sqrt{2}/52`$) follows exactly.

Keywords: Langton’s ant; propagation; lattice models.

Langton’s ant has been a recurring theme in the mathematical and physical literature . There are two reasons. The first is of physical relevance: the automaton known as Langton’s ant (which I describe below) offers a prototype of complexity out of simplicity, and, in particular, can be viewed as a model of dynamical transition from a disordered phase to an ordered phase . The second reason is mathematical: despite the simplicity of the basic algorithm, the spatio-temporal dynamics generated by the automaton (see Fig.1) has so far resisted analytical treatment.

The basic process governing the automaton dynamics follows a simple rule. The automaton universe is the square lattice with checker board parity so defining H sites and V sites. A particle moves from site to site (by one lattice unit length) in the direction given by an indicator. One may think of the indicator as a ‘spin’ (up or down) defining the state of the site. When the particle arrives at a site with spin up (down), it is scattered to the right (left) making an angle of $`+\pi /2`$ ($`\pi /2`$) with respect to its incoming velocity vector. But the particle modifies the state of the visited site (up $``$ down) so that on its next visit, the particle is deflected in the direction opposite to the scattering direction of its former visit. Thus the particle entering from below a H site with spin up is scattered East, and on its next visit to that same site (now with spin down), if it arrives from above, it will be scattered East again, while if it arrives from below, it will be scattered West. Similar reasoning shows how the particle is scattered North or South on V sites.

At the initial time, all sites are in the same state (all spins up or all spins down), and the position and velocity direction of the particle are fixed, but arbitrary. So if we paint the sites black or white according to their spin state, we start initially with say an all white universe. Then as the particle moves, the visited sites turn alternately black and white depending on whether they are visited an odd or even number of times. This color coding offers a way to observe the evolution of the automaton universe. The particle starts exploring the universe by first creating centrally symmetric transient patterns (see figures in references ), then after about 10 000 time steps (9977 to be precise), it leaves a seemingly ‘random territory’111The disordered phase is not what a random walk would produce: the automaton is deterministic and its rules create correlations between successive states of the substrate, so also between successive positions of the particle. The power spectrum computed from the particle position time correlation function measured over the first 9977 time steps goes like $`\nu ^\zeta `$ with $`\zeta 4/3`$. In the ordered phase (‘highway’), the power spectrum shows a peak at $`\nu =1/104`$ with harmonics. to enter a ‘highway’ (see Fig.1) showing a periodic pattern: in the highway, the particle travels with constant propagation speed.

A theorem by Bunimovich and Troubetzkoy  demonstrates that the automaton fulfills the conditions for unboundedness of the trajectory of the particle (see the highway in Fig.1). But, to the best of our knowledge, the dynamical transition from the disordered phase to the ordered phase remains unexplained to date.222As well as the transient symmetrical patterns in the early stages of the dynamics. Here, I consider the ordered phase and show analytically that the propagation speed is $`c=\sqrt{2}/52`$ (in lattice units) as measured in automaton simulations .

Because of the complexity of the dynamics on the square lattice, Grosfils, Boon, Cohen, and Bunimovich  developed a one-dimensional version of the automaton for which they provided a complete mathematical analysis also applicable to the two-dimensional triangular lattice. One of their main results is the mean-field equation describing the microscopic dynamics of the particle subject to the more general condition that the spins at the initial time are randomly distributed on the lattice. The equation reads, for the one-dimensional lattice,

$$f(r+1,t)=qf(r,t1)+(1q)f(r,t3),$$
(1)
and, for the two-dimensional triangular lattice,

$`f(r+1,t)`$ $`=`$ $`q(1q)f(r,t2)`$ (2)
$`+`$ $`[q^2+(1q)^2]f(r,t8)`$
$`+`$ $`(1q)qf(r,t14),`$
where $`f(r,t)`$ is the single particle distribution function, i.e. the probability that the particle visits site $`r`$ for the first time at time $`t`$, and $`q`$ is the probability that the immediately previously visited site along the propagation strip (the highway) has initially spin up, i.e. the probability that the particle be scattered, in the one-dimensional case, along the direction of its velocity vector when arriving at the scattering site at $`r1`$, and, in the two-dimensional triangular case, along the direction forming clockwise an angle of $`+2\pi /3`$ with respect to the incoming velocity vector of the particle. Equations (1) and (2) express the probability of a first visit at a site along the propagation strip in terms of the probability of an earlier visit at the previous site along the strip. Note that in the two-dimensional case, the equation describes the one-dimensional propagation motion along the edge of the strip. The equations were shown to yield exact solutions for propagative behavior (corresponding to an ordered phase of the lattice) in the two classes of models considered by Grosfils et al. .

Equations (1) and (2) are generalized as follows

$`f(r+\rho ,t)={\displaystyle \underset{j=0}{\overset{n}{}}}p_j(q)f(r,t\tau _j);`$
$`\tau _j=(1+\alpha j)m\tau ;{\displaystyle \underset{j=0}{\overset{n}{}}}p_j=1;nr/\rho ,`$ (3)
where, as above, $`f(r,t)`$ is the first visit distribution function. Here $`\rho `$ denotes the elementary space increment of the dynamics along the propagation strip. $`p_j`$ is the probability that the particle propagates from $`r`$ to $`r+\rho `$ in $`\tau _j`$ time steps, i.e. $`\tau _j`$ is the time delay between two successive first visits on the strip (more precisely on the one-dimensional edge of the strip) for the path with probability $`p_j`$, and $`m`$ is the corresponding minimum number of automaton time steps ($`\tau _0=m\tau `$, where $`\tau `$ is the automaton time step, $`\tau =1`$). The sum is over all possible time delays, weighted by the probability $`p_j`$ (a polynomial function of $`q`$). $`\alpha `$ denotes the number of lattice unit lengths in an ‘elementary loop’, i.e. the minimum number of lattice unit lengths necessary to return to a site.333An interesting equation follows from the continuous limit of (How fast does Langton’s ant move?); this is discussed elsewhere (J.P. Boon, to be published).

Now from the expectation value of the time delay, computed with (How fast does Langton’s ant move?),

$$E[\tau (q)]=\underset{j=0}{\overset{n}{}}\tau _jp_j(q)=(1+\alpha j)m\tau ,$$
(4)
where $`j=_{j=0}^njp_j(q)`$, one obtains immediately the average propagation speed of the particle in the ordered phase: $`c(q)=\rho /E[\tau (q)]`$.

It is straightforward to verify that Eqs. (1) and (2) are particular cases of the general equation (How fast does Langton’s ant move?):
for 1-D : $`\alpha =2,m=1,\rho =1,n=1,`$ with $`p_0=q,p_1=1q`$;
for 2-D (triangular lattice) : $`\alpha =3,m=2,\rho =1,n=2,`$ with $`p_0=q(1q),p_1=q^2+(1q)^2,p_2=(1q)q`$.
The corresponding propagation speeds are then readily obtained from (4); for the one-dimensional case one finds $`c(q)=1/\tau (q)=[1+2(1q)]^1=1/(32q)`$, and for the triangular lattice: $`\tau (q)=[1+3(q^2+(1q)^2+2q(1q))]\times 2`$, so that $`c=1/8`$. These results are in exact agreement with those obtained in .

For the 2-D square lattice : $`\alpha =4,m=2\times 4,\rho =2\sqrt{2}`$. The value of $`\rho `$ is easily checked by inspection of the highway path shown in the upper box of Fig.1 : it is the length of the elementary increment along the edge of the propagation strip. Correspondingly $`m`$ is $`2\times 4`$ (because the minimum number of time steps necessary to move one elementary space increment must be counted on each edge of the strip). For the square lattice, one does not know the value of $`n,`$ but from the structure of the $`p_j`$’s for the 1-D and 2-D triangular lattices given above, one can infer a plausible value: $`n=6`$, with $`p_0=p_6=q^2(1q)^2,p_1=p_5=q(1q)[q^2+(1q)^2],p_2=p_4=p_0+p_1,p_3=[q^2+(1q)^2]^2`$. However the precise expressions are unimportant for the automaton describing Langton’s ant, because all sites are initially in the same spin state; so $`q=1`$, and only one $`p_j`$ is non-zero: $`p_3=1`$. Equation (How fast does Langton’s ant move?) then reads:

$`f(r+2\sqrt{2},t)=f(r,t\tau _3);`$
$`\tau _3=(1+4\times 3)\mathrm{\hspace{0.17em}2}\times 4=\mathrm{\hspace{0.17em}104},`$ (5)
which describes the dynamics of the particle in the highway. This result shows that a displacement of length $`2\sqrt{2}`$ along the edge of the strip is performed in $`104`$ automaton time steps. Consequently the propagation speed of Langton’s ant in the highway is $`c=\rho /\tau _3=2\sqrt{2}/104=\sqrt{2}/52`$.

The origin of particle propagation in 1-D and 2-D triangular lattices was shown to be a ‘blocking mechanism’ , and the question was raised as to whether such a mechanism also exits in the square lattice. Although the precise blocking mechanism has yet to be identified, that the same general equation, Eq.(How fast does Langton’s ant move?), describes propagation in 1-D, 2-D triangular and square lattices suggests that a similar blocking mechanism is responsible for propagative dynamics in the highway of Langton’s ant.

Note: In reference , the ‘reorganization corollary’ for the 2-D triangular lattice (Corollary 3, p.599) was incorrectly stated. It should read: All sites located on one edge of the propagation strip are in the initial state of the sites on the other edge, shifted upstream by one lattice unit length. The particle dynamics can then be interpreted as the controller of a Turing machine which transcribes and shifts the string of characters (0’s and 1’s for L and R) of the input tape (on one edge) to the output tape (on the other edge). The control operator is the EXCHANGE gate of Feynman’s model of a quantum computer . The same corollary applies trivially to the spin states (up and down spins interchanged as 0’s and 1’s) on the edges of the highway of Langton’s ant.

Acknowledgments.

I enjoyed discussions with P. Grosfils, E.G.D. Cohen, D. Meyer and O. Tribel, and I acknowledge support by the Fonds National de la Recherche Scientifique (FNRS, Belgium).


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# Discovery of a Bright Field Methane (T-type) Brown Dwarf by 2MASS

## 1 Introduction

T dwarfs are brown dwarfs that exhibit methane absorption bands at 1.6 and 2.2 $`\mathrm{\mu m}`$ (Kirkpatrick et al., 1999), and thus have effective temperatures Teff $``$ 1200-1300 K (Fegley & Lodders, 1996; Burrows & Sharp, 1999; Kirkpatrick et al., 2000). The prototype for this class, Gl 229B (Nakajima et al., 1995; Oppenheimer, 1999), was identified as a cool companion to the nearby M1V star Gl 229A. Recently, seven field objects (Strauss et al., 1999; Burgasser et al., 1999; Cuby et al., 1999; Tsvetanov et al., 2000) and another companion object (Burgasser et al., 2000a) have also been identified as T dwarfs. The rapid discovery of these cool brown dwarfs has been driven by new sky surveys, such as the Two Micron All Sky Survey (Skrutskie et al., 1997, hereafter 2MASS) and the Sloan Digital Sky Survey (Gunn & Weinberg, 1995); and deep near-infrared surveys, such as the ESO New Technology Telescope Deep Field (Arnouts et al., 1999).

The T dwarfs identified to date are remarkably similar to Gl 229B, with colors in the range $``$0.2 $``$ J-Ks $``$ 0.2. Near-infrared spectra are correspondingly similar (Strauss et al., 1999; Burgasser et al., 2000a), likely due to the saturation of H2O and CH4 bands that dominate this wavelength regime. Subtle differences in the magnitudes and shapes of H- and K-band flux peaks are observed, due to increased CH4, H2O, and H2 collision-induced absorption (CIA) toward cooler effective temperatures (Burgasser et al., 1999; Tsvetanov et al., 2000), and variations in the depths of near-infrared H2O and CH4 bands are discerned when compared to Gl 229B (Nakajima et al., 2000; Burgasser et al., 2000a). Nonetheless, the similarity of the near-infrared spectra suggests that either the objects thus far identified are very similar in temperature, around 1000 K (Marley et al., 1996), or that near-infrared features are fairly insensitive to temperature, making the definition of a T dwarf spectral sequence in this wavelength regime a difficult proposition, at least at low resolution.

We report the discovery of a T dwarf by 2MASS which is unique among its counterparts, as it shows significant differences in its near-infrared features while retaining defining CH4 bands. This object, 2MASSI J0559191-140448 (hereafter 2MASS J0559-14), is also 0.4 mag brighter than Gl 229B and more than 1 mag brighter than the field T dwarfs discovered thus far. It is the first brown dwarf to be identified by the newly commissioned Cornell Massachusetts Slit Spectrograph (Wilson et al., 2000, hereafter CorMASS), mounted on the Palomar 60-inch telescope. In $`\mathrm{\S }`$2 we discuss the selection of 2MASS J0559-14 from 2MASS data and its spectral identification by CorMASS. In $`\mathrm{\S }`$3 we discuss the observed spectral features and argue that 2MASS J0559-14 is a warm T dwarf, possibly close to the transition temperature between L and T spectral classes. We discuss the brightness of this object and its role in future spectroscopic investigation of the T dwarf class in $`\mathrm{\S }`$4.

## 2 Identification of 2MASS J0559-14

### 2.1 Selection and Confirmation

2MASS J0559-14 was initially selected as a T dwarf candidate from the 2MASS point-source working database. Details on the selection criteria for 2MASS T dwarfs are discussed in Burgasser et al. (2000a). Using the Palomar 60-inch Infrared Camera (Murphy et al., 1995), we successfully re-imaged this candidate on 23 September 1999 (UT) at J-band, confirming it as a bona-fide candidate (i.e., not a minor planet or artifact). 2MASS J0559-14 is the brightest 2MASS T dwarf candidate confirmed to date, with J = 13.83$`\pm `$0.03 (Table 1); it is also the reddest candidate confirmed, with J - Ks = 0.22$`\pm `$0.06. Optical SERC-EJ (Morgan et al., 1992) and J-band 2MASS images of the 2MASS J0559-14 field are shown in Figure 1; no optical counterpart is seen to BJ $``$ 23.

### 2.2 Spectral Identification with CorMASS

Low-resolution near-infrared spectral data of 2MASS J0559-14 were obtained on 24 October 1999 (UT) using CorMASS. This newly commissioned instrument is an R $``$ 300 prism cross-dispersed near-infrared spectrograph, with a 256 $`\times `$ 256 NICMOS3 array and a 40 lines mm-1 grating, blazed at 4.8 $`\mathrm{\mu m}`$. CorMASS was designed primarily for the spectral classification of candidate low-mass objects color-selected from the 2MASS database. The instrument’s echelle format provides simultaneous coverage of the zJHK bands, for 0.8 $``$ $`\lambda `$ $``$ 2.5 $`\mathrm{\mu m}`$. The fixed slit has a width of 2$`\mathrm{}`$ and a length of 15$`\mathrm{}`$. Further details on this instrument can be found in Wilson et al. (2000).

Conditions during the observations were not photometric, and estimated seeing was $``$ 1$`\stackrel{}{\mathrm{.}}`$5, with variable thin cirrus throughout the night. Total on-source time was 2400 seconds divided into sets of 300-second integrations, nodding $``$ 5$`\mathrm{}`$ along the slit between exposures. Spectra were reduced using standard IRAF routines. After correction for bad pixels, flat field and flux calibration images were corrected for NICMOS3 reset-decay bias (also known as shading) as follows: a quadratic was fit to a row-by-row clipped median of the top quarter of the array, the portion unused by the spectrograph. The fit was extrapolated to 128 rows for the top two quadrants, duplicated for the bottom two quadrants, and subtracted row-by-row from all pixels. All images were flat-fielded with a pixel responsivity solution from the APFLATTEN task using dome flats from all five nights of the run summed together. Nodded image pairs for the science object were subtracted against each other to remove sky background and reset-decay bias. The APALL task was used for spectral extraction. Wavelength calibration was accomplished using spectral observations of the planetary nebula NGC 7027 obtained on 25 October 1999 (UT). Flux calibration was done by dividing by the reduced spectrum of the A2V standard HD 77281 (Elias et al., 1982), which was observed at similar airmass as 2MASS J0559-14 and hand corrected for stellar H Paschen and Brackett recombination lines. The ratio was then multiplied by a 8810 K (Tokunaga, 2000) blackbody to complete the flux calibration. Finally, all 300-second observations for each order were weighted by the spectra mean and combined with the SCOMBINE task using a trimmed average. Orders were stitched together with SCOMBINE after hand deletion of noisy data at the ends of the orders.

The spectrum of 2MASS J0559-14 is shown in Figure 2, along with optical (0.87-1.0 $`\mathrm{\mu m}`$; Burgasser et al. 2000b) and near-infrared (1.0-2.35 $`\mathrm{\mu m}`$; Strauss et al. 1999) data for SDSSp J162414.37+002915.6 (hereafter SDSS 1624+00). The combined SDSS 1624+00 spectrum was smoothed to the resolution of CorMASS. Spectra for both objects are normalized to one at 1.27 $`\mathrm{\mu m}`$ (J-band peak). Close up views of 0.88-1.01 and 1.15-1.345 $`\mathrm{\mu m}`$ are shown in Figure 3.

## 3 Discussion of the Near-Infrared Spectrum

### 3.1 Spectral Features

Table 2 summarizes the spectral features detected in 2MASS J0559-14, with identifications from Pearse & Gaydon (1963), Danielson (1966), Wiese, Smith, & Glennon (1966), and Phillips et al. (1987). Only major absorption bands of H2O and CH4 are tabulated. The characteristic CH4 bands at 1.6 and 2.2 $`\mathrm{\mu m}`$ are present, as are bands at 1.1 and 1.3 $`\mathrm{\mu m}`$ identified from laboratory data (Fink & Larson, 1979) which are blended with H2O bands at the same wavelengths. An FeH feature is seen at 0.9896 $`\mathrm{\mu m}`$ (0-0 band of A4$`\mathrm{\Delta }`$-X4$`\mathrm{\Delta }`$) which has also been identified in SDSS 1624+00 (Burgasser et al., 2000b). We do not detect the higher order 0-1 FeH band at 1.191 $`\mathrm{\mu m}`$, which is seen to weaken in the latest L dwarfs (McLean et al., 2000). Two sets of K I doublets are noted at 1.1690 & 1.1773 $`\mathrm{\mu m}`$ (4p 2P0 $``$ 3d 2D) and 1.2432 & 1.2522 $`\mathrm{\mu m}`$ (4p 2P0 $``$ 5s 2S), as is Cs I at 0.8943 $`\mathrm{\mu m}`$ (6s 2S1/2 $``$ 6p 2P1/2). We do not detect the 2-0 X1$`\mathrm{\Sigma }`$+-X1$`\mathrm{\Sigma }`$+ band of CO at 2.3 $`\mathrm{\mu m}`$.

Comparison between 2MASS J0559-14 and SDSS 1624+00 reveals significant differences in spectral morphology. In Figure 2, it is apparent that the slope between 0.9 and 1.05 $`\mathrm{\mu m}`$ is shallower in 2MASS J0559-14, likely due to decreased absorption by the pressure-broadened K I doublet at 0.7665 and 0.7699 $`\mathrm{\mu m}`$ (Liebert et al., 2000). CH4 and H2O features are generally weaker in 2MASS J0559-14, as noted by the significantly weakened 1.1 - 1.2 $`\mathrm{\mu m}`$ trough between $`z`$\- and J-band peaks. The decreased CH4 opacity noticeably affects the shape of the J-band peak near 1.27 $`\mathrm{\mu m}`$, as the weak CH4 wings at 1.24 and 1.30 $`\mathrm{\mu m}`$ carve out less flux on either side of the peak. In Figure 2, a significant flux offset is readily apparent at the base of the 1.6 $`\mathrm{\mu m}`$ CH4 band in 2MASS J0559-14, and relative enhancement of flux at both H- and K-bands in this object is almost certainly due to decreased H2 CIA (1-0 Quadrupole), H2O, and CH4 opacity.

### 3.2 2MASS J0559-14 is a Warm T dwarf

The weak CH4 bands seen in 2MASS J0559-14 are unique among the current sample of T dwarfs, and the reduced opacity can be most readily explained if this object is warmer than other known T dwarfs. At higher effective temperatures, the dominant carbon-bearing species changes from CO to CH4 at small optical depth, so that the CH4 column density will be less than that of cooler T dwarfs, and observed band strengths correspondingly weaker. Increased thermal flux will also be seen at the base of these bands, particularly at 1.6 $`\mathrm{\mu m}`$, which is unaffected by H2O absorption. The lower CH4 column density directly affects the H2O column density, via the reaction CO + 3 H2 $``$ CH4 \+ H2O, leading to shallower bands at 1.1 and 1.45 $`\mathrm{\mu m}`$. Water can also be heated and dissociated by dust layers deep in the photosphere (Leggett, Allard, & Hauschildt, 1998). Finally, decreased H2 CIA opacity at K-band, congruous with reduced CH4 and H2O opacity, will result in redder J-Ks colors with warmer Teff. These features are observed in 2MASS J0559-14, and its warm temperature is independently supported by the detection of the 0.9896 $`\mathrm{\mu m}`$ FeH band, which is present but weakening in the latest L dwarfs (Kirkpatrick et al., 1999). A similar argument has been made for SDSS 1624+00 by Burgasser et al. (2000b), which was one of only three T dwarfs in that paper to show this feature. SDSS 1624+00 has been shown to be a warm object via optical continuum measurements between broadened Na I and K I features (Liebert et al., 2000), while Nakajima et al. (2000) argue that this object is both warmer and dustier than Gl 229B based on its shallower CH4 and H2O bands. By analogy, 2MASS J0559-14 should be warmer still. The detection of excited K I lines at J-band, which are seen to weaken in the latest L dwarfs (McLean et al., 2000), is further evidence of the warmth of this object.

The spectral features in 2MASS J0559-14 suggest that it is close to the L/T transition temperature. The lack of CO detection at 2.3 $`\mathrm{\mu m}`$ is not necessarily contradictory to this hypothesis, as overlying CH4 absorption beyond 2.2 $`\mathrm{\mu m}`$ may mask this weaker feature. Naturally, metallicity, dust, and gravity could also play roles in the band strengths seen in 2MASS J0559-14; however, temperature is likely to be the dominant determinant given the concordance of spectral features as discussed above. We can make a conservative Teff constraint for this object based on the temperature of Gl 229B, which is clearly cooler, and a temperature estimate of the L8V companion dwarf Gl 584C (Kirkpatrick et al., 2000); this translates into a range of 1000 $``$ Teff $``$ 1300 K. Parallax and bolometric luminosity measurements of this object would allow a direct determination of temperature.

## 4 The Brightness of 2MASS J0559-14

The relative brightness of 2MASS J0559-14 as compared to other T dwarfs suggests that it may be a nearby brown dwarf. We can estimate its distance using simple scaling arguments based on Gl 229B111In this section we adopt the following values for Gl 229B: $`d`$ = 5.77$`\pm `$0.04 pc (Perryman et al., 1997), Teff = 960$`\pm `$70 K (Marley et al., 1996), R $``$ RJup = 7.1 $`\times `$ 109 cm (Burrows & Liebert, 1993), J = 14.32$`\pm `$0.05, L = (6.6$`\pm `$0.6) $`\times `$ 10-6 L, and BCJ = 2.2$`\pm `$0.1 (Leggett et al., 1999).. First, if we assume this object has the same intrinsic luminosity as Gl 229B, we estimate its distance to be 4.6 pc. However, 2MASS J0559-14 is probably a warmer object than Gl 229B, so it should be more distant. An alternate estimate can be made if we adopt a radius R $``$ RGl229B and bounding Teff $``$ 1300 K, so that L $``$ 2.2 $`\times `$ 10-5 L. Using a Gl 229B bolometric correction, we obtain MJ $``$ 14.2 and thus $`d`$ $``$ 8.4 pc. Note, however, that an L8V has MJ = 15.0 (Kirkpatrick et al., 2000), implying that our BCJ value may be too high; indeed, BCJ may be only 1.3 for an L8V (Reid et al., 1999). Adopting a smaller BCJ yields a smaller distance. Therefore, barring multiplicity, 2MASS J0559-14 is probably 5-8 pc distant, and likely falls within the 8 pc nearby star sample defined by Reid & Gizis (1997).

The brightness of this object allows substantial follow-up over a broad wavelength range, particularly for $`\lambda `$ $`>`$ 2.5 $`\mathrm{\mu m}`$, where the fundamental absorption bands of H2O (2.7 $`\mathrm{\mu m}`$), NH3 (3.0 $`\mathrm{\mu m}`$), CH4 (3.3 $`\mathrm{\mu m}`$), H2S (3.8 $`\mathrm{\mu m}`$), and CO (4.7 $`\mathrm{\mu m}`$) are found. The latter 1-0 X1$`\mathrm{\Sigma }`$+-X1$`\mathrm{\Sigma }`$+ band of CO can aid in constraining its atmospheric abundance (Noll, Geballe, & Marley, 1997), essential in testing hypotheses of mixing (Oppenheimer et al., 1998; Griffith & Yelle, 1999) and transparency (Lodders, 1999) in T dwarf atmospheres. Deuterated molecules, such as CH3D, are of interest for study in the 3-5 $`\mathrm{\mu m}`$ range, as they yield information on the Deuterium burning history of these brown dwarfs. Mid-infrared wavelengths (8 - 14 $`\mathrm{\mu m}`$) are sensitive to vibration-rotation bands of alkali chlorides and sulfides, which are more abundant than their atomic alkali counterparts at low temperatures and high pressures (Lodders, 1999) and may serve as excellent temperature discriminants. This region also contains the strong fundamental $`\nu `$2 band of NH3 (10.5 $`\mathrm{\mu m}`$) and various silicate features.

Additionally, optical spectra shortward of 0.9 $`\mathrm{\mu m}`$ are critical in determining the behavior of the alkalis in cool brown dwarfs, particularly pressure-broadened Na I (0.5890 & 0.5896 $`\mathrm{\mu m}`$) and K I (0.7665 & 0.7699 $`\mathrm{\mu m}`$) doublets, and Cs I lines at 0.8521 and 0.8943 $`\mathrm{\mu m}`$, which may also be used as temperature discriminants (Reid et al., 2000; Burrows, Marley, & Sharp, 2000; Basri et al., 2000). While these features have been seen in T dwarfs such as SDSS 1624+00 (Liebert et al., 2000), detailed investigation of Li I (0.6708 $`\mathrm{\mu m}`$) and Rb I (0.7800 & 0.7948 $`\mathrm{\mu m}`$) lines have been hampered by the lack of detectable flux at these wavelengths. Investigation in this spectral regime is currently underway.

We thank M. Strauss for the kind use of the SDSS 1624+00 near-infrared spectrum and acknowledge useful discussions with C. Griffith and M. Marley. We thank our anonymous referee for helpful comments and suggestions. We also recognize the efforts of the 2MASS staff and scientists in creating a truly incredible astronomical resource, and the expert assistance of the Palomar Observatory staff during imaging and spectroscopic observations. A. J. B., J. D. K., and J. E. G. acknowledge the support of the Jet Propulsion Laboratory, California Institute of Technology, which is operated under contract with the National Aeronautics and Space Administration. J. C. W. acknowledges support by NASA grant NAG5-4376. Observations from Palomar Observatory were made as part of a continuing collaboration between the California Institute of Technology and Cornell University. The Digitized Sky Survey was produced at the Space Telescope Science Institute under US Government grant NAG W-2166. SERC-EJ data were scanned by DSS from photographic data obtained using the UK Schmidt Telescope, operated by the Royal Observatory Edinburgh, with funding from the UK Science and Engineering Research Council. DSS images were obtained from the Canadian Astronomy Data Centre, which is operated by the Herzberg Institute of Astrophysics, National Research Council of Canada. IRAF is distributed by the National Optical Astronomy Observatories, which are operated by the Association of Universities for Research in Astronomy, Inc., under cooperative agreement with the National Science Foundation. This publication makes use of data from the Two Micron All Sky Survey, which is a joint project of the University of Massachusetts and the Infrared Processing and Analysis Center, funded by the National Aeronautics and Space Administration and the National Science Foundation.


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# Untitled Document

EXCITATION OF NONLINEAR TWO-DIMENSIONAL WAKE WAVES IN RADIALLY-NONUNIFORM PLASMA

Arsen G. Khachatryan

Yerevan Physics Institute, Alikhanian Brothers Street 2,

Yerevan 375036, Armenia

It is shown that an undesirable curvature of the wave front of two-dimensional nonlinear wake wave excited in uniform plasma by a relativistic charged bunch or laser pulse may be compensated by radial change of the equilibrium plasma density.

PACS number(s): 52.40.Mj, 52.40.Nk, 52.75.Di, 52.35.Mw

The progress in the technology of ultrahigh intensity lasers and high current relativistic charged bunch sources permits the use of laser pulses  or charged bunches  for excitation of strong plasma waves. The excited plasma waves can be used both for acceleration of charged particles and focusing of bunches to get high luminosity in the linear colliders . At present the plasma-based accelerator concepts are actively developed both theoretically and experimentally (see the overview in Ref.  and references therein).

The amplitude of longitudinal electric field $`E_{\mathrm{max}}`$ in relativistic wake-waves excited in cold plasma is limited by the relativistic wave-breaking field  $`E_{rel}=[2(\gamma 1)]^{1/2}E_{WB}/\beta `$, where $`\gamma =(1\beta ^2)^{1/2}`$ is a relativistic factor, $`\beta =v_{ph}/c`$ is a dimensionless phase velocity of the wave, $`E_{WB}=m_e\omega _{pe}v_{ph}/e`$ ($`E_{WB}[V/cm]0.96n_p^{1/2}[cm^3]`$) is the conventional nonrelativistic wave-breaking field, $`\omega _{pe}=(4\pi n_pe^2/m_e)^{1/2}`$ is the electron plasma frequency,  $`n_p`$ is the equilibrium density of plasma electrons, $`m_e`$ and $`e`$ are the mass and absolute value of the electron charge. The acceleration rate in the wake fields can reach tens of $`GeV/m`$, that much exceeds the rates reached in conventional accelerators.

The linear wake-field theory is valid when $`E_{\mathrm{max}}E_{WB}`$. In case of wake wave excitation by relativistic charged particle bunch \[Plasma Wakefield Accelerator (PWFA)\] this corresponds to the condition $`\alpha =\left|q\right|n_b\mathrm{}en_p1`$ , where $`q`$ is the charge of bunch particles, $`n_b`$ is their concentration. In the scheme of wake wave excitation by a short laser pulse (of the length comparable with plasma wavelength $`\lambda _p=2\pi v_{ph}\mathrm{}\omega _{pe}`$; Laser Wakefield Accelerator (LWFA)), the linear theory is valid when $`a^2=e^2E_0^2\mathrm{}(m_e^2c^2\omega _0^2)1`$ , where $`\omega _0\omega _{pe}`$ and $`E_0`$ are the frequency and amplitude of laser radiation respectively. The phase velocity of the wake wave is equal to the bunch velocity $`v_b`$ in PWFA and to the laser pulse group velocity $`v_gc(1\omega _{pe}^2/2\omega _0^2)`$ ( that corresponds to $`\gamma =\gamma _g\omega _0/\omega _{pe}1`$) in LWFA.

The one-dimensional nonlinear wake waves excited by wide drivers (when $`k_pr_d1`$, where $`k_p=\omega _{pe}/v_{ph}`$ is the wavenumber and $`r_d`$ is the radius of the driver) are studied in sufficient detail both for PWFA  and for LWFA . These studies testify to the feasibility of excitation of strong nonlinear plasma waves with the amplitude of up to $`E_{rel}`$ by bunches with $`\alpha 0.5`$ and laser pulses with $`a^21`$. The other important results of the one-dimensional nonlinear theory are the steepening of the wake wave and the increase of wavelength with amplitude. The wave with the amplitude $`E_{\mathrm{max}}E_{rel}`$ has the wavelength nearly $`\gamma ^{1/2}`$ times as large as the linear wavelength $`\lambda _p`$.

In reality, the transverse sizes of the drivers used are ordinarily comparable or less than their longitudinal size. The allowance for finite transverse sizes of the drivers and, accordingly, the transverse motion of plasma electrons complicate the treatment of the problem in the nonlinear regime. In the general case the analytical solution of this regime seems impossible and here the use of numerical methods are usually required. The numerical investigation of nonlinear effects in two-dimensional (axially-symmetrical) wake waves exited in uniform plasma has shown that in the nonlinear regime the wavelength becomes dependent on the transverse (relative to the driver propagation direction) coordinate \[3,8-10\]. The change of a nonlinear wavelength in the transverse direction is due to the dependence of wavelength on the amplitude, that, in its turn, is varied in the radial direction owing to finite cross section of the driver. This leads to a curvature of the phase front of the nonlinear wave \[8-10\], to steepening and ”oscillations” of the field in the transverse direction  and eventually to the development of turbulence. From the viewpoint of acceleration and focusing of charged bunches in the wave, the curvature of the nonlinear wave front is undesired as the quality (emittance, monochromaticity) of the driven bunch worsens. In the present work we show that by means of wake wave excitation in plasma, the density of which is properly varied in the transverse direction, one can eliminate the nonlinear change of wavelength in the transverse direction and the related curvature of phase front. The plasma of this kind may be produced by charged beams  or laser pulses  passing through a neutral gas or a partially ionized uniform plasma due to an additional ionization.

Equations for non-zero components of plasma electrons momentum and electromagnetic field describing the steady nonlinear wake-fields in radially-nonuniform plasma can be obtained by simple generalization of equations for uniform plasma :

$$\beta \frac{P_z}{z}\frac{\gamma _e}{z}\beta ^2E_z=0,$$
(1)
$$\beta \frac{P_r}{z}\frac{\gamma _e}{r}\beta ^2E_r=0,$$
(2)
$$\frac{H_\theta }{z}+\beta \frac{E_r}{z}+\beta _rN_e=0,$$
(3)
$$_{}H_\theta +\beta \frac{E_z}{z}+\beta _zN_e+\beta \alpha =0,$$
(4)
$$\beta \frac{H_\theta }{z}\frac{E_r}{z}+\frac{E_z}{r}=0,$$
(5)
$$N_e=N_p(r)\alpha _{}E_r\frac{E_z}{z}.$$
(6)
As usual, Eqs. (1) and (2) were derived taking into account the conservation of generalized momentum $`\beta ^2𝐇rot𝐏=0`$, or in our case

$$\beta ^2H_\theta +\frac{P_z}{r}\frac{P_r}{z}=0.$$
(7)
In Eqs. (1) - (6) $`\gamma _e=(1+P_z^2+P_r^2+a^2/2)^{1/2}`$ , $`\beta _{z,\text{ }r}=P_{z,\text{ }r}`$ $`/\gamma _e`$ and $`N_e=n_e/n_p(r=0)`$ are respectively a relativistic factor, dimensionless components of velocity and dimensionless density of plasma electrons, $`N_p=n_p(r)/n_p(0)`$, $`\beta =v_{ph}/c`$, $`z=k_p(r=0)(Zv_{ph}t)_{\text{}}_{}=/r+1/r.`$ Also the following dimensionless variables have been used: the space variables are normalized on $`\lambda _p(r=0)/2\pi =1/k_p(r=0)`$, the momenta and velocities - respectively on $`m_ec`$ and the velocity of light and the strengths of electric and magnetic fields - on the nonrelativistic wave-breaking field at the axis $`E_{WB}(r=0)=m_e\omega _{pe}(r=0)v_{ph}/e`$. The field of forces acting on relativistic electrons in the excited field is $`𝐅(eE_z,e(E_r\beta H_\theta ),0)`$. In PWFA $`\alpha 0`$, $`a^2=0`$ and in LWFA $`\alpha =0`$, $`a^20`$ (in Eqs. (1)-(6) the linear polarization of the laser pulse field is assumed; for the circular polarization the value of $`a`$ should be multiplied by the factor $`2^{1/2}`$).

We have solved Eqs. (1)-(6) numerically choosing the Gaussian profile of the driver both in longitudinal and transverse directions:

$$A(z,r)=A_0\mathrm{exp}[(zz_0)^2/\sigma _z^2]\mathrm{exp}(r^2/\sigma _r^2),$$
(8)
where $`A(z,r)`$ stands for $`\alpha =n_b(z,r)/n_p(r=0)`$ or $`a^2(z,r)`$. Shown in Fig. 1 is the nonlinear 2D plasma wake wave excited in uniform plasma \[$`N_p(r)=1`$\] by the relativistic electron bunch ($`\alpha _0=0.4`$, $`\sigma _z=2`$, $`\sigma _r=5`$; for example, in this case $`n_{b0}=4\times 10^{13}cm^3`$ and the characteristic longitudinal and transverse sizes of the bunch $`\sigma _{z,r}/k_p`$ correspondingly are $`1.06mm`$ and $`2.65mm`$ when $`n_p=10^{14}cm^3`$). One can see that the wavelength changes with the radial coordinate $`r`$. This leads to curving of the phase front and to ”oscillations” in the transverse direction (see Fig. 2, curve 1). As $`\left|z\right|`$increases, the change of phase in transverse direction (for fixed $`z`$) becomes more and more marked. The longitudinal space parameter characterizing the nonlinear wave front curving is :

$$\xi =\frac{\lambda _p}{2[1\lambda _p/\mathrm{\Lambda }(0)]},$$
(9)
where $`\mathrm{\Lambda }(r)`$ is the nonlinear wavelength. At the distance $`\left|\mathrm{\Delta }z\right|\xi `$ from the driver the oscillation phase at the axis ($`r=0`$) is opposite to that on the periphery ($`r\sigma _r`$). Thus, in 2D nonlinear regime the nonlinear wavelength changes with $`r`$ due to nonlinear increase of the wavelength with wave amplitude. On the other hand, the linear wavelength $`\lambda _pn_p^{1/2}`$ decreases with equilibrium density of plasma. Hence follows an opportunity to compensate the nonlinear increase in wavelength by reducing the wavelength that is due to the growth of equilibrium density of plasma. Indeed, assume that the nonlinear wavelength of the two-dimensional wake wave in the uniform plasma $`\mathrm{\Lambda }(r)`$ is known. Then, one can roughly compensate for the radial variation of the nonlinear wavelength by changing the equilibrium density of plasma in the radial direction according to the relation

$$\mathrm{\Lambda }(0)/\mathrm{\Lambda }(r)=\lambda _p(r)/\lambda _p(0)=[n_p(0)/n_p(r)]^{1/2}.$$
(10)
In this case the equation for equiphase surfaces is $`zconst`$, and, therefore, the solution for fields could be written in the form $`f_1(z)f_2(r)`$. If we put that the function $`\mathrm{\Lambda }(r)`$ is Gaussian (that is approximately the case at least for $`r<\sigma _r,`$ according to numerical data for profiles (8)), then one can take the transverse profile of the equilibrium plasma density to be also Gaussian:

$$n_p(r)=n_{p0}\mathrm{exp}(r^2/\sigma _p^2).$$
(11)
Then follows from Eqs. (10) and (11) that

$$\sigma _p=r/[\mathrm{ln}(\mathrm{\Lambda }(0)/\mathrm{\Lambda }(r))]^{1/2}.$$
(12)
For example, according to (12), the numerical data for $`\mathrm{\Lambda }(r)`$ in the nonlinear wave shown in Fig.1 give $`\sigma _p11`$. Thus, in the radially nonuniform plasma, the density of which is changed according to (11) and (12), one can practically avoid undesirable curvature of the wave front of a nonlinear wave. Figs. 3 and 4 illustrate the validity of this assertion respectively for PWFA and LWFA (see also Fig.2, curve 2). One can see, that the nonlinear wavelength in the nonuniform plasma with proper radial profile does not practically change in the transverse direction.

As for the case of LWFA, one has to note that as is well known, without optical guiding the diffraction limits the distance of laser-plasma interaction (and, hence, the energy gain of particles accelerated by a wake wave) to a few Reyleigh lengths $`Z_R=\pi r_0^2/\lambda `$, where $`r_0`$ the minimum laser pulse spot size at the focal point and $`\lambda `$ is the laser wavelength. For high-intensity laser pulses the quantity $`Z_R`$ is usually of the order of several millimeters. One of approaches in preventing of diffraction broadening of laser pulse and increasing of laser-plasma interaction distance is the guiding of the pulse in preformed plasma density channel . Here the unperturbed plasma density grows from the pulse axis ($`r=0`$) to its periphery, in contrast with the radial profile of the plasma density that was proposed above for prevention of phase front curvature of a nonlinear wake wave when the plasma density at the driver axis is maximum. In case of nonlinear wake wave excitation by high power laser pulses (of power $`P>P_c=2c(e/r_e)^2[\omega _0/\omega _{pe}(r=0)]^217[\omega _0/\omega _{pe}(r=0)]^2`$ $`GW`$, where $`r_e=e^2/m_ec^2`$ is the classical electron radius), the process of diffraction broadening of a larger part of pulse, including the case of proposed equilibrium profile of plasma, may be prevented or essentially retarded due to the relativistic self-focusing . One can estimate the condition of relativistic self-focusing in our case from the following relation (see, e. g. Sec. VI in Ref. ): $`P/P_c>1+(\mathrm{\Delta }n/\mathrm{\Delta }n_c)(r_s/r_0)^4`$, where $`r_s`$ is the spot size, $`\mathrm{\Delta }n_c=1/\pi r_er_0^2`$, $`\mathrm{\Delta }nn_p(0)n_p(\sigma _r)`$ is the radial variation of unperturbed plasma density in the laser pulse.

This work has been supported by the International Science and Technology Center under Project No. A-013.

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FIGURE CAPTIONS

Fig. 1. The two-dimensional nonlinear wake wave in uniform plasma \[$`N_p(r)=1`$\]. The parameters of the bunch are:$`\alpha _0=0.4`$, $`\sigma _z=2`$,$`\sigma _r=5`$, $`\gamma =10`$. (a). The density of plasma electrons $`N_e`$ and of the bunch. 1 — the density of plasma electrons at the axis, $`r=0`$; 2 — the same for $`r=2`$; 3 — $`r=4`$; 4 — $`r=5`$; 5 — the density of bunch at the axis $`\alpha (z,r=0)`$. (b). The longitudinal electric field for $`r=0,2,4`$ and $`5`$ in the order of magnitude reduction. (c). The focusing field $`f_r=\beta H_\theta E_r`$. 1 — $`r=2`$; 2 — $`r=4`$; 3 — $`r=5`$. All variables are normalized.

Fig. 2. The radial behavior of the normalized longitudinal electric field strength $`E_z`$. 1 — $`E_z(z=25,r)`$ in the nonlinear wake wave excited in uniform plasma for the case given in Fig. 1 ($`\left|\mathrm{\Delta }z\right|\xi `$ \[see Eq. (9)\]); 2 — $`E_z(z=25,r)`$ in nonuniform plasma for the case given in Fig. 3.

Fig. 3. The two-dimensional nonlinear wake wave in nonuniform plasma with $`\sigma _p=11`$. The bunch parameters are the same as in Fig. 1. 1 — the density of plasma electrons versus $`z`$ for $`r=0,2,4`$ and $`5`$ in the order of magnitude reduction. (b). The same for the longitudinal electric field. (c). The focusing field. 1 — $`r=2`$; 2 — $`r=4`$; 3 — $`r=5`$. All variables are normalized.

Fig. 4. The two-dimensional nonlinear wake wave excited by laser pulse. The pulse parameters are : $`a_0^2=3.6`$, $`\sigma _z=2`$,$`\sigma _r=5`$, $`\gamma =10`$. (a). The dimensionless accelerating field $`E_z`$ excited in uniform plasma. $`r=0,2,4`$ and $`5`$ in the order of magnitude reduction. (b). The same in the nonuniform plasma, $`\sigma _p=12`$.