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Abstract Solvation free energy of H2S in five cholinium-based amino acid ILs was computed using Bennet Acceptance Ratio (BAR) method under molecular dynamics (MD) simulation. From the predicted free energy,… Click to show full abstract
Abstract Solvation free energy of H2S in five cholinium-based amino acid ILs was computed using Bennet Acceptance Ratio (BAR) method under molecular dynamics (MD) simulation. From the predicted free energy, degree of removal of acid gases in liquids system can be measured and quantified by looking at excess chemical potential (μex) and Henry's law constant (kH). In order to obtain accurate value of predicted free energy, the optimised potential for liquid simulation (OPLS) force field used was validated against experimental density. The predicted density of five cholinium-based amino acid ILs showed a great agreement with the experimental results showing percentage error of
Journal Title: Journal of Molecular Liquids
Year Published: 2019
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