Transport properties of mixtures of acid gases with aqueous monoethanolamine solutions: A molecular dynamics study

We investigated the effect of temperature and monoethanolamine (MEA) concentration on the self-diffusivity of acid gases, CO₂, and H₂S in aqueous MEA solutions. For this purpose, we computed densities of pure MEA and 30 wt% MEA/water solutions while scaling the LJ energy (ϵ) parameter and point charges of MEA. Results...

Solubility of sulfur compounds in commercial physical solvents and an ionic liquid from Monte Carlo simulations

Natural gas, synthesis gas, and flue gas typically contain a large number of impurities (e.g., acidic gases), which should be removed to avoid environmental and technological problems, and to meet customer specifications. One approach is to use physical solvents to remove the acidic gases. If no experimental data are available, the solubility...

Solubilities of CO₂, CH₄, C₂H₆, and SO₂ in ionic liquids and Selexol from Monte Carlo simulations

Monte Carlo simulations are used to calculate the solubility of natural gas components in ionic liquids (ILs) and Selexol, which is a mixture of poly(ethylene glycol) dimethyl ethers. The solubility of the pure gases carbon dioxide (CO₂), methane (CH₄), ethane (C₂H₆), and sulfur dioxide (SO<sub>2<...

Computing bubble-points of CO₂/CH₄ gas mixtures in ionic liquids from Monte Carlo simulations

Computing bubble-points of multicomponent mixtures using Monte Carlo simulations is a non-trivial task. A new method is used to compute gas compositions from a known temperature, bubble-point pressure, and liquid composition. Monte Carlo simulations are used to calculate the bubble-points of carbon dioxide (CO₂) and methane (CH<sub...