Monte Carlo simulation of phase equilibria of aqueous systems Academic Article

abstract

• In this article, an overview of recent achievements in Monte Carlo molecular simulation of aqueous systems is presented. Semi-empirical two-body potential models introduced recently allow accurate representation of the pure water vapor-liquid equilibria, including the critical region. Furthermore, these models are used for the calculation of water-hydrocarbon low and high pressure phase equilibria. Efficient methodologies for the simulation of highly dense system(s) and systems of long chain molecules are discussed. In all cases, simulation results are compared against experimental data. Limitations of approximate molecular models are discussed. 2001 Elsevier Science B.V. All rights reserved.

authors

• Economou, Ioannis

published proceedings

• FLUID PHASE EQUILIBRIA

author list (cited authors)

• Economou, I. G.

citation count

• 19

complete list of authors

• Economou, IG

publication date

• July 2001

publisher

• Elsevier  Publisher

published in

• Fluid Phase Equilibria  Journal

keywords

• Aqueous Mixtures
• Expanded Ensemble
• Molecular Models
• Molecular Simulation
• Vapour-liquid Equilibria

Digital Object Identifier (DOI)

• 10.1016/S0378-3812(01)00437-X

start page

• 259

end page

• 269

volume

• 183

URL

• http://dx.doi.org/10.1016/s0378-3812(01)00437-x