Related papers: Pressure Correction for Solvation Theories
This paper determines the excess free energy associated with the formation of a spherical cavity in a hard sphere fluid. The solvation free energy can be calculated by integration of the structural changes induced by inserting the cavity…
We use microscopic density functional theory to study filling transitions in systems with long-ranged wall-fluid and short-ranged fluid-fluid forces occurring in a right-angle wedge. By changing the strength of the wall-fluid interaction we…
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…
The Ornstein-Zernike equation is a powerful tool in liquid state theory for predicting structural and thermodynamic properties of fluids. Combined with a suitable closure, it has been shown to reproduce e.g. the static structure factor,…
This work presents a rigorous statistical mechanical theory of solvation free energies, specifically useful for describing the long-range nature of ions in an electrolyte solution. The theory avoids common issues with field theories by…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
Liquid simulations for computer animation often avoid simulating the air phase to reduce computational costs and ensure good conditioning of the linear systems required to enforce incompressibility. However, this free surface assumption…
Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to…
The molecular density functional theory of fluids provides an exact theory for computing solvation free energies in implicit solvents. One of the reasons it has not received nearly as much attention as quantum density functional theory for…
In this work, the molar volume thermal expansion coefficient of 59 room temperature ionic liquids is compared with their van der Waals volume Vw. Regular correlation can be discerned between the two quantities. An average free volume model,…
The Tolman-Oppenheimer-Volkov [TOV] equation constrains the internal structure of general relativistic static perfect fluid spheres. We develop several "solution generating" theorems for the TOV, whereby any given solution can be "deformed"…
The van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional theory exchange-correlation functionals. Indeed, an…
Results from molecular dynamics simulations of two viscous molecular model liquids -- the Lewis-Wahnstrom model of ortho-terphenyl and an asymmetric dumbbell model -- are reported. We demonstrate that the liquids have a ``hidden''…
The isothermal compressibility of water is essential to understand its anomalous properties. We compute it by ab initio molecular dynamics simulations of 200 molecules at five densities, using two different van der Waals density…
Notwithstanding the long and distinguished history of studies of vibrational energy relaxation, exactly how it is that high frequency vibrations manage to relax in a liquid remains somewhat of a mystery. Both experimental and theoretical…
An alternative representation of an exact statistical field theory for simple fluids, based on the method of collective variables, is presented. The results obtained are examined from the point of another version of theory that was…
Hydro-kinetic theory of thermal fluctuations is applied to a non-conformal relativistic fluid. Solving the hydro-kinetic equations for an isotropically expanding background we find that hydrodynamic fluctuations give ultraviolet divergent…
We derive an exact equation for density changes induced by a general external field that corrects the hydrostatic approximation where the local value of the field is adsorbed into a modified chemical potential. Using linear response theory…
Modeling the heat capacity of liquids present fundamental difficulties due to the strong intermolecular particle interactions and large diffusive-like displacements. Based on the experimental evidence that the microscopic dynamics of…
We investigate the well-posedness of the periodic boundary value problem for the steady compressible isentropic Navier-Stokes system under the van der Waals equation of state. The main difficulty arises from the non-monotonicity of the…