Related papers: The average free volume model for liquids
In this work, the short-time dynamics of simple liquid is explored both analytically and numerically with the focus on the interplay between the density fluctuations in a volume surrounding a chosen particle and its random walk motion. The…
Liquid state theories such as integral equations and classical density functional theory often overestimate the bulk pressure of fluids because they require closure relations or truncations of functionals. Consequently, the cost to create a…
This paper is the fourth in a series devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids where virial and potential energy correlate better than 90% in their thermal equilibrium fluctuations…
An analytical description of polymer melts and their mixtures as liquids of interacting soft colloidal particles is obtained from liquid-state theory. The derived center-of-mass pair correlation functions with no adjustable parameters…
A major mystery of glass-forming liquids is the non-Arrhenius temperature-dependence of the average relaxation time. This paper briefly reviews the classical phenomenological models for this phenomenon - the free-volume model and the…
This paper investigates two conjectures for calculating the density dependence of the density-scaling exponent of a single-component, pair-potential liquid with strong virial potential-energy correlations. The first conjecture gives an…
A molecular theory of the glass transition of network forming liquids is developed using a combination of self-consistent phonon and liquid state approaches. Both the dynamical transition and the entropy crisis characteristic of random…
Thermal expansion in materials can be accurately modeled with careful anharmonic phonon calculations within density functional theory. However, because of interest in controlling thermal expansion and the time consumed evaluating thermal…
In this article we review the thermodynamics of liquids in the framework of the inherent structure formalism. We then present calculations of the distribution of the basins in the potential energy of a binary Lennard-Jones mixture as a…
Understanding thermodynamics in liquids at the atomic level is challenging because of strong atomic interactions and lack of symmetry. Recent prior theoretical works have focused on describing heat capacity of liquids in terms of…
We derive a Debye-H\"uckel-like model of the electric ion-ion interaction for non-constant dielectric susceptibility, which does not depend on any kind of charging process due to its foundation in the general framework of non-equilibrium…
A thermodynamic framework that predicts the thermal conductivity $\lambda$ of simple fluids beyond the dilute-gas limit is introduced. By generalizing the transition-rate approach of particles on a lattice to conserved quantities in…
We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The…
Different computational techniques in combination with molecular dynamics computer simulation are used to to determine the wall-liquid and the wall-crystal interfacial free energies of a modified Lennard-Jones (LJ) system in contact with a…
The generalized van der Waals equation of state for anisotropic liquids in porous media consists of two terms.One of them is based on the equation of state for hard spherocylinders in random porous media obtained from the scaled particle…
The properties of liquid dispersions, such as foams or emulsions, depend strongly on the volume fraction $\phi$ of the continuous phase. Concentrating on the example of foams, we show experimentally and theoretically that $\phi$ may be…
The inflationary expansion of our early-time universe is considered in terms of the van der Waals equation, as equation of state for the cosmic fluid, where a bulk viscosity contribution is assumed to be present. The corresponding…
We develop an approach to liquid thermodynamics based on collective modes. We perform extensive molecular dynamics simulations of noble, molecular and metallic liquids and provide the direct evidence that liquid energy and specific heat are…
The concept of vibrational density of states in glasses has been mirrored in liquids by the instantaneous-normal-mode spectrum. While in glasses instantaneous configurations correspond to minima of the potential-energy hypersurface and all…
An accurate description of a columnar liquid crystal of hard disks at high packing fractions is presented using an improved free-volume theory. It is shown that the orientational entropy of the disks in the one-dimensional fluid direction…