Georgios C. Boulougouris

TL;DR: In this article, the Gibbs ensemble Monte Carlo method with simple two-body molecular models is used to calculate the pure water phase equilibrium over a wide temperature range using the Ewald summation method to account for the long-range Coulombic interactions.

TL;DR: In this paper, two equations of state, the cubic plus association (CPA) and the statistical associating fluid theory (SAFT), which account explicitly for the effect of hydrogen bonding on the thermodynamic properties of associating fluids using the perturbation theory of Wertheim (J. Stat. Phys. 1986, 42, 459, 477), are applied to predict the phase equilibrium of pure water, n-alkanes, and 1-alkenes as well as the low and high-pressure phase equilibria of water/hydrocarbon mixtures

TL;DR: In this paper, Monte Carlo simulations were used to calculate water−methane and water−ethane phase equilibria over a wide range of temperatures and pressures, from room temperature up to near the critical temperature of water and from subatmospheric pressure to 3000 bar.

TL;DR: In this paper, the capability of Redlich-Kwong, Soave-Redlich Kwong (SRK), Peng-Robinson (PR) cubic equations of state (EoS), as well as Statistical Associating Fluid Theory (SAFT), and Perturbed-Chain SAFT (PC-SAFT) in modeling vapor-liquid equilibria for binary mixtures of CO2 with CH4, N2, O2, SO2, Ar, and H2S was assessed.

TL;DR: In this article, a test particle removal (inverse Widom) scheme was proposed for the calculation of the chemical potential from molecular simulation based on a test-particle removal (Widom) algorithm.