Related papers: Grand Equilibrium: vapour-liquid equilibria by a n…
The diffuse medium in and around galaxies can exist in a multi-phase state: small, cold gas clouds contributing significantly to the total mass embedded in pressure equilibrium with a hotter, more diffuse volume-filling component. Modeling…
Conventional derivations of phase boundaries from the Clausius-Clapeyron (CC) relation often employ the constant latent heat approximation to maintain analytical functions of the sublimation and boiling curves. To address the complex…
The existence of substellar cold H2 globules in planetary nebulae and the mere existence of comets suggest that the physics of cold interstellar gas might be much richer than usually envisioned. We study the case of a cold gaseous medium in…
Aqueous lithium chloride solutions up to very high concentrations were investigated in classical molecular dynamics simulations. Various force fields based on the 12-6 Lennard-Jones model, parametrized for non-polarizable water solvent…
Results from the state-of-the-art molecular dynamics simulations are presented for both equilibrium and nonequilibrium dynamics following vapor-liquid transition in a single component Lennard-Jones system. We have fixed the overall density…
To meet burning needs of high-resolution pressure-induced line-shape parameters in the UV/visible regions for hot-temperature industrial and atmospheric applications as well as current and future space missions, phase-shift theory is…
An optimized molecular model for ammonia, which is based on a previous work of Kristoef et al., Mol. Phys. 97 (1999) 1129--1137, is presented. Improvements are achieved by including data on geometry and electrostatics from quantum…
One method for computationally determining phase boundaries is to explicitly simulate a direct coexistence between the two phases of interest. Although this approach works very well for fluid-fluid coexistences, it is often considered to be…
Despite the modern level of development of computational chemistry methods and techno-logical progress, fast and accurate determination of solvation free energy remains a huge problem for physical chemists. In this paper, we describe two…
We introduce and test via molecular simulation a simple model for predicting the manner in which interparticle interactions and thermodynamic conditions impact the single-particle free-volume distributions of equilibrium fluids. The model…
We present general calculations allowing to express the thermodynamical coefficients and thermophysical properties (compressibility, thermal coefficients and heat capacities) of a material composed of a mixture of two constituents or…
We show that for any liquid or solid with strong correlation between its $NVT$ virial and potential-energy equilibrium fluctuations, the temperature is a product of a function of excess entropy per particle and a function of density,…
A new method is presented for mesoscopic simulations of particle dispersions in nematic liquid crystal solvents. It allows efficient first-principle simulations of the dispersions involving many particles with many-body interactions…
Applied problems of oil and gas recovery are studied numerically using the mathematical models of multiphase fluid flows in porous media. The basic model includes the continuity equations and the Darcy laws for each phase, as well as the…
This paper presents a mathematically exact self-similar solution to the joint nonsteady problems of vapour diffusion towards a droplet growing in a vapour-gas medium and of removal of heat released by a droplet into a vapour-gas medium…
In this work, the van der Waals fluid model, a diffuse-interface model for liquid-vapor two-phase flows, is numerically investigated. The thermodynamic properties of the van der Waals fluid are first studied. Dimensional analysis is…
The chemical potential of a component in a solution is defined as the free energy change as the amount of the component changes. Computing this fundamental thermodynamic property from atomistic simulations is notoriously difficult, because…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…
In this paper we report simulation studies of equilibrium features, namely circular islands on model surfaces, using Monte-Carlo methods. In particular, we are interested in studying the relationship between the density of vapour around a…
We present an example counter to the widely-accepted concept on equilibrium states that "Any thermodynamic equilibrium state of two component systems is determined by specifying 4 thermodynamic variables that include at least 1 extensive…