Kosterlitz-Thouless and Manning Condensation

A comparison between the Kosterlitz-Thouless theory of metal insulator transition in a two dimensional plasma and a counterion condensation in a polyelectrolyte solution is made. It is demonstrated that, unlike some of the recent suggestions, the counterion condensation and the Kosterlitz-Thouless transition are distinct.Comment: 3 pages, uses multicol.sty, accepted to Physica

Improved real-space genetic algorithm for crystal structure and polymorph prediction

Existing genetic algorithms for crystal structure and polymorph prediction can suffer from stagnation during evolution, with a consequent loss of efficiency and accuracy. An improved genetic algorithm is introduced herein which penalizes similar structures and so enhances structural diversity in the population at each generation. This is shown to improve the quality of results found for the theoretical prediction of simple model crystal structures. In particular, this method is demonstrated to find three new zero-temperature phases of the Dzugutov potential that have not been previously reported

Dynamics in the Sherrington-Kirkpatrick Ising spin glass at and above Tg

A detailed numerical study is made of relaxation at equilibrium in the Sherrington-Kirkpatrick Ising spin glass model, at and above the critical temperature Tg. The data show a long time stretched exponential relaxation q(t) ~ exp[-(t/tau(T))^beta(T)] with an exponent beta(T) tending to ~ 1/3 at Tg. The results are compared to those which were observed by Ogielski in the 3d ISG model, and are discussed in terms of a phase space percolation transition scenario.Comment: 6 pages, 7 figure

Discrete aqueous solvent effects and possible attractive forces

We study discrete solvent effects on the interaction of two parallel charged surfaces in ionic aqueous solution. These effects are taken into account by adding a bilinear non-local term to the free energy of Poisson-Boltzmann theory. We study numerically the density profile of ions between the two plates, and the resulting inter-plate pressure. At large plate separations the two plates are decoupled and the ion distribution can be characterized by an effective Poisson-Boltzmann charge that is smaller than the nominal charge. The pressure is thus reduced relative to Poisson-Boltzmann predictions. At plate separations below ~2 nm the pressure is modified considerably, due to the solvent mediated short-range attraction between ions in the the system. For high surface charges this contribution can overcome the mean-field repulsion giving rise to a net attraction between the plates.Comment: 12 figures in 16 files. 19 pages. Submitted to J. Chem. Phys., July 200

Comparison of methods for estimating continuous distributions of relaxation times

The nonparametric estimation of the distribution of relaxation times approach is not as frequently used in the analysis of dispersed response of dielectric or conductive materials as are other immittance data analysis methods based on parametric curve fitting techniques. Nevertheless, such distributions can yield important information about the physical processes present in measured material. In this letter, we apply two quite different numerical inversion methods to estimate the distribution of relaxation times for glassy \lila\ dielectric frequency-response data at 225 \kelvin. Both methods yield unique distributions that agree very closely with the actual exact one accurately calculated from the corrected bulk-dispersion Kohlrausch model established independently by means of parametric data fit using the corrected modulus formalism method. The obtained distributions are also greatly superior to those estimated using approximate functions equations given in the literature.Comment: 4 pages and 4 figure

Paraelectric and ferroelectric order in two-state dipolar fluids

Monte Carlo simulations are used to examine cooperative creation of polar state in fluids of two-state particles with nonzero dipole in the excited state. With lowering temperature such systems undergo a second order transition from nonpolar to polar, paraelectric phase. The transition is accompanied by a dielectric anomaly of polarization susceptibility increasing by three orders of magnitude. The paraelectric phase is then followed by formation of a nematic ferroelectric which further freezes into an fcc ferroelectric crystal by a first order transition. A mean-field model of phase transitions is discussed.Comment: 5 pages, 4 figure

Nonlinear dielectric effect of dipolar fluids

The nonlinear dielectric effect for dipolar fluids is studied within the framework of the mean spherical approximation (MSA) of hard core dipolar Yukawa fluids. Based on earlier results for the electric field dependence of the polarization our analytical results show so-called normal saturation effects which are in good agreement with corresponding NVT ensemble Monte Carlo simulation data. The linear and the nonlinear dielectric permittivities obtained from MC simulations are determined from the fluctuations of the total dipole moment of the system in the absence of an applied electric field. We compare the MSA based theoretical results with the corresponding Langevin and Debye-Weiss behaviors.Comment: 10 pages including 4 figure

Epistructural thermodynamics of soluble proteins

The epistructural tension of a soluble protein is defined as the reversible work per unit area required to span the interfacial solvent envelope of the protein structure. It includes an entropic penalty term to account for losses in hydrogen-bonding coordination of interfacial water and is determined by a scalar field that indicates the expected coordination of a test water molecule at any given spatial location. An exhaustive analysis of structure-reported monomeric proteins reveals that disulfide bridges required to maintain structural integrity provide the thermodynamic counterbalance to the epistructural tension, yielding a tight linear correlation. Accordingly, deviations from the balance law correlate with the thermal denaturation free energies of proteins under reducing conditions. The picomolar-affinity toxin HsTX1 has the highest epistructural tension, while the metastable cellular form of the human prion protein PrPC represents the least tension-balanced protein.Fil: Fernandez, Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Saavedra 15. Instituto Argentino de Matemática Alberto Calderon; Argentin

Rescaling Relations between Two- and Three-dimensional Local Porosity Distributions for Natural and Artificial Porous Media

Local porosity distributions for a three-dimensional porous medium and local porosity distributions for a two-dimensional plane-section through the medium are generally different. However, for homogeneous and isotropic media having finite correlation-lengths, a good degree of correspondence between the two sets of local porosity distributions can be obtained by rescaling lengths, and the mapping associating corresponding distributions can be found from two-dimensional observations alone. The agreement between associated distributions is good as long as the linear extent of the measurement cells involved is somewhat larger than the correlation length, and it improves as the linear extent increases. A simple application of the central limit theorem shows that there must be a correspondence in the limit of very large measurement cells, because the distributions from both sets approach normal distributions. A normal distribution has two independent parameters: the mean and the variance. If the sample is large enough, LPDs from both sets will have the same mean. Therefore corresponding distributions are found by matching variances of two- and three-dimensional local porosity distributions. The variance can be independently determined from correlation functions. Equating variances leads to a scaling relation for lengths in this limit. Three particular systems are examined in order to show that this scaling behavior persists at smaller length-scales.Comment: 15 PostScript figures, LaTeX, To be published in Physica

Fractional Equations of Curie-von Schweidler and Gauss Laws

The dielectric susceptibility of most materials follows a fractional power-law frequency dependence that is called the "universal" response. We prove that in the time domain this dependence gives differential equations with derivatives and integrals of noninteger order. We obtain equations that describe "universal" Curie-von Schweidler and Gauss laws for such dielectric materials. These laws are presented by fractional differential equations such that the electromagnetic fields in the materials demonstrate "universal" fractional damping. The suggested fractional equations are common (universal) to a wide class of materials, regardless of the type of physical structure, chemical composition or of the nature of the polarization.Comment: 11 pages, LaTe