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On the atomistic mechanisms of alkane (methane-pentane) separation by distillation: A molecular dynamics study

Article Abstract:

Molecular dynamics simulation is used for analyzing the liquid-vapor transition of methane-pentane mixtures with a focus on the mechanisms of phase segregation in the course of vapor formation. Spontaneous segregation in the liquid phase leading to selective vapor nucleation and growth favoring methane vaporization and selective re-condensation of pentane molecules are made accessible to molecular dynamics simulations.

Analysis, Molecular dynamics, Nucleation, Nucleation (Chemistry), Mechanical properties, Structure

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Molecular simulation of vapor-liquid phase equilibria of hydrogen sulfide and its mixtures with alkanes

Article Abstract:

A new set of force field parameters for a three-point potential model of hydrogen sulfide (H2S) is proposed, based on fitting of the experimental saturation densities. The new model is used to study vapor-liquid phase equilibria of binary mixtures of hydrogen sulfide with alkanes of various lengths. The results of binary phase equilibria simulations are found to be in good agreement with available experimental data.

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Influence of the interaction between hydrogen sulfide and ionic liquids on solubility: experimental and theoretical investigation

Article Abstract:

The behavior of [H.sub.2]S in several ionic liquids (ILs) is investigated. Results show extremely high solubilities in ILs suggesting the occurrence of specific interactions between H2S and the examined ILs.

Ionic solutions

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