Related papers: Grand Equilibrium: vapour-liquid equilibria by a n…
Using standard thermodynamics and previous results of the author, this paper aims to discuss the conditions for phase equilibrium in a Lennard-Jones fluid. Possibilities of astrophysical applications of the results obtained here are…
A parameter method is introduced in order to estimate the relationship among the various variables of a system in equilibrium, where the potential energy functions are incompletely known or the quantum mechanical calculations very…
This series of papers is devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids with more than 90% correlation between their virial W and potential energy U fluctuations in the NVT ensemble.…
Molecular dynamics simulations are used to generate an ensemble of saddles of the potential energy of a Lennard-Jones liquid. Classifying all extrema by their potential energy u and number of unstable directions k, a well defined relation…
A system of identical particles interacting through an isotropic potential that allows for two preferred interparticle distances is numerically studied. When the parameters of the interaction potential are adequately chosen, the system…
A numerical method is presented to simulate gas-liquid-solid flows with bubble-particle interaction, including particle collision, sliding, and attachment. Gas-liquid flows are simulated in an Eulerian framework using a volume-of-fluid…
A fluid in the NVT ensemble at T less than the critical temperature T_c and rho = N/V somewhat in excess of rho_coex (density of the saturated gas in the gas-liquid transition) is considered. For V->infinity, a macroscopic liquid droplet…
Under shock loading, metals have been found to melt and with reflection of the shock wave from the material free surface, cavities nucleate and grow. This process is referred to as micro spall and has been studied experimentally with…
We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram, for a given potential energy function,…
Non-hydrostatic stress has a peculiar effect on the phase equilibrium between solids and liquids. This was already pointed out by Gibbs. Gibbs derived his formulation of the condition for liquid-solid coexistence applying a surface…
We suggest a simple model to describe polyamorphism in single-component fluids using a maximum-valence approach. The model contains three types of interactions: i) atoms attract each other by van der Waals forces that generate a liquid-gas…
Employing simplified models in computer simulation is on the one hand often enforced by computer time limitations but on the other hand it offers insights into the molecular properties determining a given physical phenomenon. We employ this…
Glass-to-glass and liquid-to-liquid phase transitions were observed many years ago in bulk and confined water with or without applied pressure. It is shown that they result from the competition of two-liquid phases separated by an enthalpy…
A method is proposed to approximate the unlimited subcritical set of Mayer`s reducible cluster integrals (i.e., the power coefficients of the known virial expansions for pressure and density in powers of activity) on the basis of…
We present a new and improved method for simultaneous control of temperature and pressure in molecular dynamics simulations with periodic boundary conditions. The thermostat-barostat equations are build on our previously developed…
It is shown that the partial temperatures of a homogeneous multicomponent gas mixture in the thermodynamical equilibrium cannot be equal to each other. New general solutions for equilibrium distribution functions of the multicomponent…
We study the vapour-liquid phase behaviour of an ionic fluid confined in a random porous matrix formed by uncharged hard sphere particles. The ionic fluid is modelled as an equimolar binary mixture of oppositely charged equisized hard…
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…
Many-body dissipative particle dynamics is constructed to exhibit vapour-liquid coexistence, with a sharp interface, and a vapour phase of vanishingly small density. In this form, the model is an unusual example of a soft-sphere liquid with…
We develop a theory based on the method of collective variables to study the vapor-liquid equilibrium of asymmetric ionic fluids confined in a disordered porous matrix. The approach allows us to formulate the perturbation theory using an…