Related papers: Grand Equilibrium: vapour-liquid equilibria by a n…
The method to calculate the grand partition function of a particle system, in which constituents interact with each other via potential, that include repulsive and attractive components, is proposed. The cell model, which was introduced to…
Among the many existing molecular models of water, the MB-pol many-body potential has emerged as a remarkably accurate model, capable of reproducing thermodynamic, structural, and dynamic properties across water's solid, liquid, and vapor…
Fluid phase equilibria involving nano-dispersed phases, where at least one of the coexisting phases is confined to a small volume, are investigated by molecular dynamics simulation. Complementing previous studies on nanoscopic droplets,…
This article describes nonequilibrium techniques for the calculation of free energies of solids using molecular dynamics (MD) simulations. These methods provide an alternative to standard equilibrium thermodynamic integration methods and…
We address an experimental investigation of evaporation waves. These waves appear when a liquid contained in a vertical glass tube is suddenly depressurized from a high initial pressure down to the atmospheric one. The state of the liquid…
We use replica exchange Monte-Carlo simulations to measure the equilibrium equation of state of the disordered fluid state for a binary hard sphere mixture up to very large densities where standard Monte-Carlo simulations do not easily…
We describe how Monte Carlo simulation within the grand canonical ensemble can be applied to the study of phase behaviour in polydisperse fluids. Attention is focused on the case of fixed polydispersity in which the form of the `parent'…
The correlations of the fluctuating stress tensor are calculated in an equilibrium molecular-dynamics simulation of a Lennard--Jones liquid. We define a coarse-grained local stress tensor which can be calculated numerically and which allows…
We describe a simulation method for the accurate study of the equilibrium freezing properties of polydisperse fluids under the experimentally relevant condition of fixed polydispersity. The approach is based on the phase switch Monte Carlo…
This work is devoted to the consistent modeling of a three-phase mixture of a gas, a liquid and its vapor. Since the gas and the vapor are mis-cible, the mixture is subjected to a non-symmetric constraint on the volume. Adopting the Gibbs…
Evaporation of liquid into a vapor-gas mixture is interesting and important process as for fundamental research and for different applications. In general, the rate at which a liquid evaporates is dependent on the transport of mass and…
It is the purpose of this work to develop new approach for chemical compositional reservoir simulation, which may be regarded as a sequential method. The development process can be roughly divided into the following two stages: (1)…
Thermal compositional multiphase flow in porous media with phase transitions involves complex nonlinear interactions among flow, transport, and phase equilibrium. This paper presents a persistent-variable formulation for thermal…
We consider a classical (capillary) model for a one-phase liquid in equilibrium. The liquid (e.g. water) is subject to a volume constraint, it does not mix with the surrounding vapour (e.g. air), it may come into contact with solid supports…
A new mathematical model for non-equilibrium evaporation/condensation including boiling effect is proposed. A simplified differential-algebraic system of equations is obtained. A code to solve numerically this differential-algebraic system…
We present a method for performing multithermal-multibaric molecular dynamics simulations that sample entire regions of the temperature-pressure (TP) phase diagram. The method uses a variational principle [Valsson and Parrinello, Phys. Rev.…
We develop a maximum relative entropy formalism to generate optimal approximations to probability distributions. The central results consist in (a) justifying the use of relative entropy as the uniquely natural criterion to select a…
We develop a model for the thermodynamics and evaporation dynamics of aerosol droplets of a liquid such as water, surrounded by the gas. When the temperature and the chemical potential (or equivalently the humidity) are such that the vapour…
In this work we propose and demonstrate a method to estimate the flowing gas-oil ratio and composition of a hydrocarbon well stream using measurements of pressure and temperature across a production choke. The method consists of using a…
This paper describes an isobaric semi-grand canonical ensemble Monte Carlo scheme for the accurate study of phase behaviour in ternary fluid mixtures under the experimentally relevant conditions of prescribed pressure, temperature and…