Related papers: A perturbation theory for water with an associatin…
In this work we develop a new classical perturbation theory for water which incorporates the transition to tetrahedral symmetry in both the dispersion and hydrogen bonding contributions to the free energy. This transition is calculated…
The first well founded perturbation theory for classical solid systems is presented. Theoretical approaches to thermodynamic and structural properties of the hard-sphere solid provide us with the reference system. The traditional…
An alternative way of utilizing the thermodynamic perturbation theory of Wertheim for the development of equations of state for associating fluid models is presented and detailed for water. The approach makes use of general features of the…
An approximation within Wertheim's second order perturbation theory is proposed which allows for the development of a general solution for pure component fluids with an arbitrary number and functionality of association sites. The solution…
It has been extensively demonstrated through first principles quantum mechanics calculations that water exhibits strong hydrogen bond cooperativity. Classical molecular simulation and statistical mechanics methods typically assume pairwise…
Various approaches are reviewed that use scaled particle theories to describe dumbbell fluids made of tangent or overlapped hard spheres. Expressions encountered in the literature are written in a form similar to that presented in the…
This document outlines the development of numerous new theoretical approaches to model associating fluids. For a detailed abstract please see page ii.
We apply the Barker-Henderson (BH) perturbation theory to the study of a Lennard-Jones fluid confined in a random porous matrix formed by hard sphere particles. In order to describe the reference system needed in this perturbation scheme,…
The equation of state and, more generally, the thermodynamics of the Lennard-Jones fluid have long served as a benchmark problem in the statistical theory of fluids. Among available theoretical approaches, first-order perturbation theory…
The Hierarchical Reference Theory (HRT) of fluids is a general framework for the description of phase transitions in microscopic models of classical and quantum statistical physics. The foundations of HRT are briefly reviewed in a…
First steps towards developing a new perturbation theory for molecular liquids are taken. By choosing a new form of splitting the site-site potential functions between molecules, we will get a set of atomic fluids as the reference system…
In this paper a new theory is developed for the self - assembly of associating molecules confined to a single spatial dimension, but allowed to explore all orientation angles. The interplay of the anisotropy of the pair potential and the…
A flux of ideal fluid coupled to perturbation is investigated by nonperturbative methods of the quantum field theory. Asymptotic behavior of the flux coupled to perturbation turns out to be similiar to that of superfluids.
A simple theory for the leading-order correction g_1(r) to the structure of a hard-sphere liquid with discrete (e.g. square-well) potential perturbations is proposed. The theory makes use of a general approximation that effectively…
We investigate a lattice-fluid model of water, defined on a 3-dimensional body-centered cubic lattice. Model molecules possess a tetrahedral symmetry, with four equivalent bonding arms. The model is similar to the one proposed by Roberts…
The renormalization group applied to perturbation theory is ordinarily used to define the running coupling constant in the spacelike region. However, to describe processes with timelike momenta transfers, it is important to have a…
We consider the equilibrium behavior of fluids imbibed in disordered mesoporous media, including their gas-liquid critical point when present. Our starting points are on the one hand a description of the fluid/solid-matrix system as a…
We develop a resummed thermodynamic perturbation theory for bond cooperativity in associating fluids by extension of Wertheim's multi - density formalism. We specifically consider the case of an associating hard sphere with two association…
Equations of state for hydrogen bonding fluids are typically described by two energy scales. A short range highly directional hydrogen bond energy scale, as well as a reference energy scale which accounts for dispersion and orientationally…
We devise a {\sl non--perturbative} method, called {\sl Parametric Perturbation Theory} (PPT), which is alternative to the ordinary perturbation theory. The method relies on a principle of simplicity for the observable solutions, which are…