In silico solvation free energy and thermodynamics properties of H2S in cholinium-based amino acid ionic liquids

• Main Authors: Mohd Salehin, Fitri Norizatie, Jumbri, Khairulazhar, Ramli, Anita, Daud, Shaari, Abdul Rahman, Mohd Basyaruddin
• Format: Article
• Language: English
• Published: Elsevier BV 2019
• Online Access: http://psasir.upm.edu.my/id/eprint/80213/1/In%20silico%20solvation%20free%20energy%20and%20thermodynamics%20properties%20of%20H2S%20in%20cholinium-based%20amino%20acid%20ionic%20liquids.pdf; http://psasir.upm.edu.my/id/eprint/80213/; https://www.sciencedirect.com/science/article/pii/S0167732219326340

Solvation free energy ofH2S infive cholinium-based amino acid ILswas computed using Bennet Acceptance Ratio (BAR)method undermolecular dynamics (MD) simulation. Fromthe predicted free energy, degree of removal of acid gases in liquids system can be measured and quantified by looking at excess chem...