F Goujon, P Malfreyt, JM Simon, A Boutin… - The Journal of …, 2004 - pubs.aip.org
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 …
AS Paluch, VK Shen, JR Errington - Industrial & engineering …, 2008 - ACS Publications
We present results from a computational study investigating the use of Gibbs ensemble and grand-canonical transition-matrix Monte Carlo (GC-TMMC) methods to determine the liquid …
DB Harwood, CJ Peters, JI Siepmann - Fluid Phase Equilibria, 2016 - Elsevier
Obtaining knowledge of the mutual miscibility of alkanes, surfactants, and water over a wide range of temperatures and pressures is of great relevance for the energy industry. Molecular …
The equilibrium between vapour and liquid in a square-well system has been determined by a hybrid simulation approach combining chemical potentials calculated via the Gibbs …
JK Singh, DA Kofke - The Journal of chemical physics, 2004 - pubs.aip.org
A key characteristic of associating fluids is the presence of strong, short-ranged, and orientationally dependent attractive forces between molecules. Such fluids can form clusters …
P Orea, Y Duda, J Alejandre - The Journal of chemical physics, 2003 - pubs.aip.org
Systems of particles interacting via the square-well potential have been extensively studied by statistical mechanics methods. The model is of substantial theoretical importance in …
JK Singh, SK Kwak - The Journal of chemical physics, 2007 - pubs.aip.org
Phase equilibria of a square-well fluid in planar slit pores with varying slit width are investigated by applying the grand-canonical transition-matrix Monte Carlo (GC-TMMC) with …
Coexistence and interfacial properties of a triangle-well (TW) fluid are obtained with the aim of mimicking the Lennard-Jones (LJ) potential and approach the properties of noble gases …
VK Shen, JR Errington - The Journal of chemical physics, 2006 - pubs.aip.org
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 …