Related papers: Grand Equilibrium: vapour-liquid equilibria by a n…
A systematic investigation on vapor-liquid equilibria (VLE) of dipolar and quadrupolar fluids is carried out by molecular simulation to develop a new Helmholtz energy contribution for equations of state (EOS). Twelve two-center…
This work presents a novel framework for numerically simulating the depressurization of tanks and pipelines containing carbon dioxide (CO2). The framework focuses on efficient solution strategies for the coupled system of fluid flow…
Metastable structures in macromolecular and colloidal systems are non-equilibrium states that often have long lifetimes and cause difficulties in simulating equilibrium. In order to escape from the long-lived metastable states, we propose a…
We report the temperature, pressure and composition dependence of some basic properties of model liquid water-methanol mixtures. For this purpose the isobaric-isothermal molecular dynamics computer simulations are employed. Our principal…
Curved fluid interfaces are investigated on the nanometre length scale by molecular dynamics simulation. Thereby, droplets surrounded by a metastable vapour phase are stabilized in the canonical ensemble. Analogous simulations are conducted…
In this study, we carried out equilibrium molecular dynamics (EMD) simulations of the liquid-liquid interface between two different Lennard-Jones components with varying miscibility, where we examined the relation between the interfacial…
When a fluid is constrained to a fixed, finite volume, the conditions for liquid-vapor equilibrium are different from the infinite volume or constant pressure cases. There is even a range of densities for which no bubble can form, and the…
A novel mechanical approach is developed to explore by means of atom-scale simulation the concept of line tension at a solid-liquid-vapor contact line as well as its dependence on temperature, confinement, and solid/fluid interactions. More…
We propose a model for the simulation of the blowdown of vessels containing two-phase (gas-liquid) hydrocarbon fluids, considering non equilibrium between phases. Two phases may be present either already at the beginning of the blowdown…
We present a finite-size scaling analysis of the droplet condensation-evaporation transition of a lattice gas (in two and three dimensions) and a Lennard-Jones gas (in three dimensions) at fixed density. Parallel multicanonical simulations…
We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…
We employ the adaptive resolution approach AdResS, in its recently developed Grand Canonical-like version (GC-AdResS) [Wang et al. Phys.Rev.X 3, 011018 (2013)], to calculate the excess chemical potential, $\mu^{ex}$, of various liquids and…
We present the full thermodynamics of a fluid confined by an arbitrary external potential based on the virial expansion of the grand potential. The fluid may be classical or quantum and it is assumed that interatomic interactions are…
Evidence for capillary waves at a liquid/vapor interface are presented from extensive molecular dynamics simulations of a system containing up to 1.24 million Lennard-Jones particles. Careful measurements show that the total interfacial…
The following paper presents two simulation strategies for compressible two-phase or multicomponent flows. One is a full non-equilibrium model in which the pressure and velocity are driven towards the equilibrium at interfaces by numerical…
The most interesting step of condensation is the cluster formation up to the critical size. In a closed system, this is an instationary process, as the vapour is depleted by the emerging liquid phase. This imposes a limitation on direct…
The alternative approach to the displacement of gas/liquid equilibrium is developed on the basis of the Clapeyron equation. The phase transition in the system with well-established properties is taken as a reference process to search for…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
Molecular dynamics simulations are typically constrained to have a fixed number of particles, which limits our capability to simulate chemical and physical processes where the composition of the system changes during the simulation time.…
Monte Carlo simulations within the grand canonical ensemble are used to obtain the joint distribution of density and energy fluctuations $p_L(\rho,u)$ for two model fluids: a decorated lattice gas and a polymer system. In the near critical…