Related papers: A doubly associated reference perturbation theory …
The theoretical description of the thermodynamics of water is challenged by the structural transition towards tetrahedral symmetry at ambient conditions. As perturbation theories typically assume a spherically symmetric reference fluid,…
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…
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…
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…
We develop the first comprehensive approach to model associating fluids with small bond angles using Wertheim's perturbation theory. We show theoretically and through monte carlo simulations that as bond angle is varied various modes of…
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…
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…
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…
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…
Thermodynamic properties of the particles interacting through smooth version of Stell-Hemmer interaction were studied using Wertheim's thermodynamic perturbation theory. The temperature dependence of molar volume, heat capacity, isothermal…
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 perform molecular dynamics simulations using the extended simple point charge SPC/E water model in order to investigate the dynamical behavior of supercooled-stretched water. We focus on the behavior of the translational diffusion…
Tetrahedral liquids such as water and silica-melt show unusual thermodynamic behavior such as a density maximum and an increase in specific-heat when cooled to low temperatures. There is a debate in the literature whether these phenomena…
Energy dissipation in water is very fast and more efficient than in many other liquids. This behavior is commonly attributed to the intermolecular interactions associated with hydrogen bonding. Here, we investigate the dynamic energy flow…
Inertial range energy transfer in three dimensional fully developed binary fluid turbulence is studied under the assumption of statistical homogeneity. Using two point statistics, exact relations corresponding to the energy cascade are…
We critically discuss the application of the Wertheim's theory to classes of complex associating fluids that can be today engineered in the laboratory as patchy colloids and to the prediction of their peculiar gas-liquid phase diagrams. Our…
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…
We extend Wertheim's thermodynamic perturbation theory to derive the association free energy of a multicomponent mixture for which double bonds can form between any two pairs of the molecules' arbitrary number of bonding sites. This…
We introduce a new computationally efficient and accurate classical density-functional theory for water and apply it to hydration of hard spheres and inert gas atoms. We find good agreement with molecular dynamics simulations for the…
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…