Generating functionals, consistency, and uniqueness in the integral equation theory of liquids

We discuss and illustrate through numerical examples the relations between generating functionals, thermodynamic consistency (in particular the virial-free energy one), and uniqueness of the solution, in the integral equation theory of liquids. We propose a new approach for deriving closures automatically satisfying such characteristics. Results from a first exploration of this program are presented and discussed.Comment: 27 pages, 5 figure

Phase behavior of a fluid with competing attractive and repulsive interactions

Fluids in which the interparticle potential has a hard core, is attractive at moderate separations, and repulsive at greater separations are known to exhibit novel phase behavior, including stable inhomogeneous phases. Here we report a joint simulation and theoretical study of such a fluid, focusing on the relationship between the liquid-vapor transition line and any new phases. The phase diagram is studied as a function of the amplitude of the attraction for a certain fixed amplitude of the long ranged repulsion. We find that the effect of the repulsion is to substitute the liquid-vapor critical point and a portion of the associated liquid-vapor transition line, by two first order transitions. One of these transitions separates the vapor from a fluid of spherical liquidlike clusters; the other separates the liquid from a fluid of spherical voids. At low temperature, the two transition lines intersect one another and a vapor-liquid transition line at a triple point. While most integral equation theories are unable to describe the new phase transitions, the Percus Yevick approximation does succeed in capturing the vapor-cluster transition, as well as aspects of the structure of the cluster fluid, in reasonable agreement with the simulation results.Comment: 15 pages, 20 figure

Mean Field Renormalization Group for the Boundary Magnetization of Strip Clusters

We analyze in some detail a recently proposed transfer matrix mean field approximation which yields the exact critical point for several two dimensional nearest neighbor Ising models. For the square lattice model we show explicitly that this approximation yields not only the exact critical point, but also the exact boundary magnetization of a semi--infinite Ising model, independent of the size of the strips used. Then we develop a new mean field renormalization group strategy based on this approximation and make connections with finite size scaling. Applying our strategy to the quadratic Ising and three--state Potts models we obtain results for the critical exponents which are in excellent agreement with the exact ones. In this way we also clarify some advantages and limitations of the mean field renormalization group approach.Comment: 16 pages (plain TeX) + 8 figures (PostScript, appended), POLFIS-TH.XX/9

Cluster variation method and disorder varieties of two-dimensional Ising-like models

I show that the cluster variation method, long used as a powerful hierarchy of approximations for discrete (Ising-like) two-dimensional lattice models, yields exact results on the disorder varieties which appear when competitive interactions are put into these models. I consider, as an example, the plaquette approximation of the cluster variation method for the square lattice Ising model with nearest-neighbor, next-nearest-neighbor and plaquette interactions, and, after rederiving known results, report simple closed-form expressions for the pair and plaquette correlation functions.Comment: 10 revtex pages, 1 postscript figur

Direct entropy determination and application to artificial spin ice

From thermodynamic origins, the concept of entropy has expanded to a range of statistical measures of uncertainty, which may still be thermodynamically significant. However, laboratory measurements of entropy continue to rely on direct measurements of heat. New technologies that can map out myriads of microscopic degrees of freedom suggest direct determination of configurational entropy by counting in systems where it is thermodynamically inaccessible, such as granular and colloidal materials, proteins and lithographically fabricated nanometre-scale arrays. Here, we demonstrate a conditional-probability technique to calculate entropy densities of translation-invariant states on lattices using limited configuration data on small clusters, and apply it to arrays of interacting nanometre-scale magnetic islands (artificial spin ice). Models for statistically disordered systems can be assessed by applying the method to relative entropy densities. For artificial spin ice, this analysis shows that nearest-neighbour correlations drive longer-range ones.Comment: 10 page

Cluster variation - Pade` approximants method for the simple cubic Ising model

The cluster variation - Pade` approximant method is a recently proposed tool, based on the extrapolation of low/high temperature results obtained with the cluster variation method, for the determination of critical parameters in Ising-like models. Here the method is applied to the three-dimensional simple cubic Ising model, and new results, obtained with an 18-site basic cluster, are reported. Other techniques for extracting non-classical critical exponents are also applied and their results compared with those by the cluster variation - Pade` approximant method.Comment: 8 RevTeX pages, 3 PostScript figure