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Sánchez-Badillo J, Gallo M, Alvarado S, et al. Solvation Thermodynamic Properties of Hydrogen Sulfide in [C4mim][PF6], [C4mim][BF4], and [C4mim][Cl] Ionic Liquids, Determined by Molecular Simulations. J Phys Chem B. 2015;119(33):10727-37doi: 10.1021/acs.jpcb.5b06525.
Sánchez-Badillo, J., Gallo, M., Alvarado, S., & Glossman-Mitnik, D. (2015). Solvation Thermodynamic Properties of Hydrogen Sulfide in [C4mim][PF6], [C4mim][BF4], and [C4mim][Cl] Ionic Liquids, Determined by Molecular Simulations. The journal of physical chemistry. B, 119(33), 10727-37. https://doi.org/10.1021/acs.jpcb.5b06525
Sánchez-Badillo, Joel, et al. "Solvation Thermodynamic Properties of Hydrogen Sulfide in [C4mim][PF6], [C4mim][BF4], and [C4mim][Cl] Ionic Liquids, Determined by Molecular Simulations." The journal of physical chemistry. B vol. 119,33 (2015): 10727-37. doi: https://doi.org/10.1021/acs.jpcb.5b06525
Sánchez-Badillo J, Gallo M, Alvarado S, Glossman-Mitnik D. Solvation Thermodynamic Properties of Hydrogen Sulfide in [C4mim][PF6], [C4mim][BF4], and [C4mim][Cl] Ionic Liquids, Determined by Molecular Simulations. J Phys Chem B. 2015 Aug 20;119(33):10727-37. doi: 10.1021/acs.jpcb.5b06525. Epub 2015 Aug 10. PMID: 26237624.
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J Phys Chem B. 2015 Aug 20;119(33):10727-37. doi: 10.1021/acs.jpcb.5b06525. Epub 2015 Aug 10.

Solvation Thermodynamic Properties of Hydrogen Sulfide in [C4mim][PF6], [C4mim][BF4], and [C4mim][Cl] Ionic Liquids, Determined by Molecular Simulations.

The journal of physical chemistry. B

Joel Sánchez-Badillo, Marco Gallo, Sandra Alvarado, Daniel Glossman-Mitnik

Affiliations

  1. †Facultad de Ciencias Químicas, Universidad Autónoma de San Luis Potos?? (UASLP), Av. Manuel Nava No. 6, Zona Universitaria San Luis Potosí, San Luis, S.L.P. 78210, México.
  2. ‡Centro de Investigación en Alimentación y Desarrollo (CIAD), A. C., Av. Cuarta sur No. 3820, Fracc. Vencedores del Desierto., 33089 Unidad Delicias, Chihuahua México.
  3. §Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Chihuahua, Chih. 31136, México.

PMID: 26237624 DOI: 10.1021/acs.jpcb.5b06525

Abstract

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: [C4mim][PF6], [C4mim][BF4], and [C4mim][Cl] ([C4mim], 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-[C4mim][PF6] and H2S-[C4mim][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-[C4mim][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 [C4mim][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 solvation.

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