The Monte Carlo (MC) and molecular dynamics (MD) methodologies are now well
established for computing equilibrium properties in homogeneous fluids. This is not yet the …

Direct MC calculations have been carried out to study the liquid–vapor equilibrium of n-
pentane. We have used the local long range correction to the configurational energy within …

Monte Carlo simulations have been performed to study the interfacial properties of the liquid-
vapor interface of alkanes. We highlight the chemical equilibrium of the liquid-vapor …

A novel test-area (TA) technique for the direct simulation of the interfacial tension of systems
interacting through arbitrary intermolecular potentials is presented in this paper. The most …

We report the calculation of the surface tension of the liquid− vapor interface of alcohols by
two-phase Monte Carlo simulations. The anisotropic united atom model (AUA4) extended to …

In this work we present new molecular dynamics simulation results for the liquid–vapor
interface of the pure Lennard-Jones fluid. Our aims were further investigations on the …

We present a methodology based on grand-canonical transition-matrix Monte Carlo and
finite-size scaling analysis to calculate surface tensions in binary mixtures. In particular …

Molecular simulation is ideally suited to explore and describe the behavior of
inhomogeneous fluid mixtures as it allows a unique perspective into the physics at the scale …

We analyze the influence of the long-range corrections, due to the dispersive term of the
intermolecular potential energy, on the surface tension using direct simulation of the vapour …

Some of the pitfalls that may befall molecular simulations of interfaces are discussed. They
are all related to the calculation of the pressure tensor profiles, which are needed in order to …