Related papers: Pressure Correction for Solvation Theories
The equation of state for dense fluids has been derived within the framework of the Sutherland and Katz potential models. The equation quantitatively agrees with experimental data on the isothermal compression of water under extrapolation…
We construct new equations of state for baryons at sub-nuclear densities for the use in core-collapse simulations of massive stars. The abundance of various nuclei is obtained together with thermodynamic quantities. A model free energy is…
The Barker-Henderson perturbation theory is a bedrock of liquid-state physics, providing quantitative predictions for the bulk thermodynamic properties of realistic model systems. However, this successful method has not been exploited for…
Inferring properties of macroscopic solutions from molecular simulations is complicated by the limited size of systems that can be feasibly examined with a computer. When long-ranged electrostatic interactions are involved, the resulting…
The rational function approximation method, density functional theory, and NVT Monte Carlo simulation are used to obtain the density profiles of multicomponent hard-sphere mixtures near a planar hard wall. Binary mixtures with a size ratio…
Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into…
We examine statics and dynamics of phase-separated states of dilute binary mixtures using density functional theory. In our systems, the difference in the salvation chemical potential $\Delta\mu_s$ between liquid and gas is considerably…
It is shown that: in the case when two parameters of the Van der Waals equation of state are defined from the critical temperature and pressure the exact parametrical solution of the equations of the liquid-vapor phase equilibrium of the…
Path-integral molecular dynamics simulations based on density functional theory employing exchange-correlation density functionals capable of treating nonlocal van der Waals (vdW) interactions self-consistently provide a remarkably accurate…
We assess the performance of molecular densityfunctional theory (MDFT) to predict hydration freeenergies of the small drug-like molecules benchmark,FreeSolv. MDFT in the hyper-netted chain approx-imation (HNC) coupled with a pressure…
Accurate calculations of solvation free energies remain a central challenge in molecular simulations, often requiring extensive sampling and numerous alchemical intermediates to ensure sufficient overlap between phase-space distributions of…
Proper inclusion of van der Waals (vdW) interactions in theoretical simulations based on standard density functional theory (DFT) is crucial to describe the physics and chemistry of systems such as organic and layered materials. Many…
Perfect fluid spheres, both Newtonian and relativistic, have attracted considerable attention as the first step in developing realistic stellar models (or models for fluid planets). Whereas there have been some early hints on how one might…
The excess free energy functional of classical density functional theory depends upon the type of fluid model, specifically on the choice of (pair) potential, is unknown in general, and is approximated reliably only in special cases. We…
Recently there have been significant theoretical advances in our understanding of liquids and dense supercritical fluids based on their ability to support high frequency transverse (shear) waves. Here, we have constructed a new computer…
In contrast to the gaseous and the solid states, the liquid state does not have a simple model that could be developed into a quantitative theory. A central issue in the understanding of liquids is to estimate the energy state of liquids.…
The depletion force and depletion potential between two in principle unequal "big" hard spheres embedded in a multicomponent mixture of "small" hard spheres are computed using the Rational Function Approximation method for the structural…
We study the statistical properties of two hard spheres in a two dimensional rectangular box. In this system, the relation like Van der Waals equation loop is obtained between the width of the box and the pressure working on side walls. The…
Numerical simulations of compressible real-fluid flows are notoriously plagued by spurious pressure oscillations arising in regions of abrupt flow variations. As a possible remedy, several numerical formulations enforce the pressure…
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…