Molecular simulation of phase equilibria for water-methane and water-ethane mixtures

Article Abstract:

The phase equilibria of binary mixtures of water with methane or ethane has been determined. The Monte Carlo method was used in computing for Henry's Law constant of the two hydrocarbons in water over a wide range of temperatures. Results show that as the pressure increases the mutual solubility also increases. The mixture is then best described by the compositions of the two coexisting phases. The computed results show good agreement with the experimental data. However, the exp-6 model is more accurate than the MSPC/E model near the pure water critical point.

Analysis, Measurement, Solution (Chemistry), Solutions (Chemistry), Mixtures

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Engineering a molecular model for water phase equilibrium over a wide temperature range

Article Abstract:

The pure water-vapor equilibrium has been calculated over a temperature range of 300-600 degrees K. The Gibbs ensemble Monte Carlo simulation method with simple two-body molecular models was used to calculate the vapor pressure and saturated liquid and vapor densities. The Ewald summation method was employed to account for the long-range Coulombic interactions. The critical constants, second virial coefficient and the heat of vaporization were also calculated.

Water, Thermal properties

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Molecular simulation of phase equilibria for water-n-butane and water-n-hexane mixtures

Article Abstract:

The phase equilibria of water with two higher hydrocarbons, n-hexane and n-butane, have been calculated for a range of temperatures. The relatively simple pairwise potentials become increasingly inaccurate for mixture predictions as the asymmetry in molecular size of unlike molecules grows.

Research, Butane, Hexane

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