Paper Citing NAMD - Abstract
Sanchez-Badillo, Joel; Gallo, Marco; Alvarado, Sandra; Glossman-Mitnik, Daniel
Solvation Thermodynamic Properties of Hydrogen Sulfide in [C(4)mim][PF6], [C(4)mim][BF4], and (C(4)mim][Cl] Ionic Liquids, Determined by Molecular Simulations
JOURNAL OF PHYSICAL CHEMISTRY B, 119:10727-10737, AUG 20 2015
Removal of hydrogen sulfide (H2S) and acid gases from natural gas is accomplished by absorption processes using a solvent. The gas solubility in a liquid can be used to measure the degree of removal of the gas and is quantified by the Henry's constant, the free energy of solvation at infinite dilution, or the excess chemical potential. In this work, Henry's constants and thermodynamic properties of solvation of H2S were calculated in three ionic liquids: [C(4)mim][PF6], [C(4)mim][BF4], and [C(4)mim][Cl] ([C(4)mim], 1-butyl-3-methyl imidazolium). The first step in this work was the evaluation of the force fields for the gas and condensed phases in order to obtain accurate values for the excess chemical potential for H2S on each ionic liquid using free energy perturbation techniques. In the H2S [C(4)mim][PF6] and H2S [C(4)mim][BF4] systems, the results obtained by molecular simulation agree with the experimental values reported in the literature. However, the solvation free energy calculated for the H2S [C(4)mim][Cl] system can be considered predictive because of the lack of experimental data at the simulated conditions. Based on these results, the best solvent for removing H2S is [C(4)mim][Cl] because it has the highest affinity for this species (lowest value of the Henry's constant). Also, solvation thermodynamic properties such as enthalpy and entropy were calculated in order to evaluate their contribution to the free energy of salvation.
