Related papers: Pressure Correction for Solvation Theories
We propose a generalisation of molecular density functional theory to describe inhomogeneous solvent mixture, with the objective of modelling electrolytic solutions. Two electrolytic models are presented, both within the HNC approximation.…
Liquid state entropy formulas based on configurational probability distributions are examined for Lennard-Jones fluids across a range temperatures and densities. These formulas are based on expansions of the entropy in series of $n$-body…
A proven methodology to solve multiphase flows is based on the one-fluid formulation of the governing equations, which treats the phase transition across the interface as a single fluid with varying properties and adds additional source…
In the energy-momentum density expressions for a relativistic perfect fluid with a bulk motion, one comes across a couple of pressure-dependent terms, which though well known, are to an extent, lacking in their conceptual basis and the…
We look at the wetting of a pure fluid in contact with a charged flat surface. In the bulk, the fluid is a classical van der Waals fluid containing dissociated ions. The presence of wall and ions leads to strong dielectrophoretic and…
In this work, the molar volume thermal expansion coefficient of 60 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,…
A new closed virial equation of state of hard-sphere fluids is proposed which reproduces the calculated or estimated values of the first sixteen virial coefficients at the same time as giving very good accuracy when compared with computer…
The Squared-Gradient approximation to the Modified-Core Van der Waals density functional theory model is developed. A simple, explicit expression for the SGA coefficient involving only the bulk equation of state and the interaction…
Recently we have proposed (J. Chem. Phys. 128 (2008) 134508) a new rescaling of fluid density $\rho $ by its critical value $\rho_c^{2/3}$ to apply the corresponding states law for the attractive Yukawa fluids study. Analysis of precise…
Virial coefficients for the two-dimensional hard-disk fluid, when expressed in powers of density relative to maximum close packing, lead to an accurate closed equation-of-state for the equilibrium fluid, analogous to that recently found for…
A new slender-body theory for viscous flow, based on the concepts of dimensional reduction and hyperviscous regularization, is presented. The geometry of flat, elongated, or point-like rigid bodies immersed in a viscous fluid is…
Simulations of liquid-gas systems with extended interfaces are observed to fail to give accurate results for two reasons: the interface can get ``stuck'' on the lattice or a density overshoot develops around the interface. In the first case…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
It is known that ab initio molecular dynamics (AIMD) simulations of liquid water, based on the generalized gradient approximation (GGA) to density functional theory (DFT), yield structural and diffusive properties in reasonable agreement…
Predictive synthesis of aqueous organic solutions with desired liquid-solid phase equilibria could drive progress in industrial chemistry, cryopreservation, and beyond, but is limited by the predictive power of current solution…
We present a simple modification of the direct-forcing immersed boundary method (IBM) proposed by Uhlmann [J. Comput. Phys, 2005] in order to enable it to be applied to particulate flows with solid-to-fluid density ratios around unity. The…
Accurately describing liquids and their mixtures beyond equilibrium remains a significant challenge in modern chemical physics and physical chemistry, especially regarding the calculation of transport properties in liquid-phase systems.…
A recently proposed rational-function approximation [Phys. Rev. E \textbf{84}, 041201 (2011)] for the structural properties of nonadditive hard spheres is applied to evaluate analytically (in Laplace space) the local density profiles of…
When fluids are confined in nanopores, many of their properties deviate from bulk. These include bulk modulus, or compressibility, which determines the mechanical properties of fluid-saturated porous solids. Such properties are of…
In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies…