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Molecular Dynamics Simulation of H2S Solubility in Protic Ionic Liquids

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Proceedings of the 6th International Conference on Fundamental and Applied Sciences

Part of the book series: Springer Proceedings in Complexity ((SPCOM))

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Abstract

Amine solvent commonly used to remove H2S especially in oil and gas industries. However, amine solvent has major drawbacks such as, high flammability, high volatility, and less efficiency in capturing H2S. Hence, understanding the behaviour of molecules at molecular level and solubility of H2S in protic ionic liquids (PILs) becomes the fundamental interest. In this work, molecular dynamics (MD) simulation with an aid of Bennet Acceptance Ratio (BAR) method was employed to unravel the key factors of the H2S solubility in three PILs namely [2MAES], [2PAES], and [2BAES]. The predicted solvation free energy of H2S in these PILs and water showed negative value with the lowest value obtained by 2BAES with ΔG of −19.42 kJ mol−1. This indicated that H2S was highly soluble in 2BAES compared to the other two PILs, having a value of −12.74 kJ mol−1 and −17.73 kJ mol−1 for 2MAES and 2PAES, respectively. To support the understanding, radial distribution function (RDF) and self-diffusion coefficient (D) were calculated. From these analyses, increasing the mobility of cation–anion resulted in an increase the H2S solubility.

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References

  1. Pomelli, C.S., Chiappe, C., Vidis, A., Laurenczy, G., Dyson, P.J.: Influence of the interaction between hydrogen sulfide and ionic liquids on solubility: experimental and theoretical investigation. J. Phys. Chem. B 111(45), 13014–13019 (2007)

    Article  Google Scholar 

  2. Sakhaeinia, H., Jalili, A., Taghikhani, V., Safekordi, A.: Solubility of H2S in ionic liquids 1-ethyl-3-methylimidazolium hexafluorophosphate ([emim][PF6]) and 1-ethyl-3-methylimidazolium bis(trifluoromethyl)sulfonylimide ([emim][Tf2N]). J. Chem. Eng. Data 55(12), 5839–5845 (2010)

    Article  Google Scholar 

  3. Jalili, A.H., Safavi, M., Ghotbi, C., Mehdizadeh, A., Hosseini-Jenab, M., Taghikhani, V.: Solubility of CO2, H2S, and their mixture in the ionic liquid 1-octyl-3-methylimidazolium bis(trifluoromethyl)sulfonylimide. J. Phys. Chem. B 116(9), 2758–2574 (2012)

    Article  Google Scholar 

  4. Huang, K., Zhang, X., Xu, Y., Wu, Y., Hu, X., Xu, Y.: Protic ionic liquids for the selective absorption of H2S from CO2: thermodynamic analysis. AIChE J. 60(12), 4232–4240 (2014)

    Article  Google Scholar 

  5. Salehin, F.N.M., Jumbri, K., Ramli, A., Daud, S., Abdul Rahman, M.B.: In silico solvation free energy and thermodynamics properties of H2S in cholinium-based amino acid ionic liquids. J. Mol. Liq. 294, 111641 (2019)

    Google Scholar 

  6. Iman Ishak, M.A., Taha, M.F., Hakim Wirzal, M.D., Nordin, M.N., Abdurrahman, M., Jumbri, K.: Choline-based ionic liquids-incorporated IRMOF-1 for H2S/CH4 capture: insight from molecular dynamics simulation. Processes 8(4), 412 (2020)

    Article  Google Scholar 

  7. Ishak, M.A.I., Jumbri, K., Daud, S., Abdul Rahman, M.B., Abdul Wahab, R., Yamagishi, H., Yamamoto, Y.: Molecular simulation on the stability and adsorption properties of choline-based ionic liquids/IRMOF-1 hybrid composite for selective H2S/CO2 capture. J. Hazard. Mater. 399, 123008 (2020)

    Google Scholar 

  8. Ahmad, N.A., Jumbri, K., Ramli, A., Ahmad, H., Rahman, M.B.A., Wahab, R.A.: Design and molecular modelling of phenolic-based protic ionic liquids. J. Mol. Liq. 308, 113062 (2020)

    Google Scholar 

  9. Gonçalves, P., Stassen, H.: Calculation of the free energy of solvation from molecular dynamics simulations. Pure Appl. Chem. 76(1), 231–240 (2004)

    Article  Google Scholar 

  10. Jumbri, K., Micaelo, N., Abdul Rahman, M.: Solvation free energies of nucleic acid bases in ionic liquids. Mol. Simul. 43(1), 19–27 (2017)

    Article  Google Scholar 

  11. Fareghi-Alamdari, R., Hatefipour, R., Rakhshi, M., Zekri, N.: Novel diol functionalized dicationic ionic liquids: synthesis, characterization and DFT calculations on H-bonding influence on thermophysical properties. RSC Adv. 6(82), 78636–78647 (2016)

    Article  ADS  Google Scholar 

  12. Ahmad, N.A., Jumbri, K., Ramli, A., Ghani, N.A., Ahmad, H., Kassim, M.A.: Synthesis, characterisation and antioxidant properties of ferulate-based protic ionic liquids: experimental and modelling approaches. J. Mol. Liq. 278, 309–319 (2019)

    Article  Google Scholar 

  13. Mandai, T., Masu, H., Imanari, M., Nishikawa, K.: Comparison between cycloalkyl- and n-alkyl-substituted imidazolium-based ionic liquids in physicochemical properties and reorientational dynamics. J. Phys. Chem. B 116(7), 2059–2064 (2012)

    Article  Google Scholar 

  14. Hawker, R., Haines, R., Harper, J.: Variation of the cation of ionic liquids: the effects on their physicochemical properties and reaction outcome. Cheminform 47(19) (2016)

    Google Scholar 

  15. Choi, H., Kang, H., Park, H.: New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms. J. Cheminformatics 5(1), 8 (2013)

    Article  Google Scholar 

  16. Riahi, S., Rowley, C.: Solvation of hydrogen sulfide in liquid water and at the water–vapor interface using a polarizable force field. J. Phys. Chem. B 118(5), 1373–1380 (2014)

    Article  Google Scholar 

  17. Glew, D., Hames, D.: Aqueous nonelectrolyte solutions. Part X. Mercury solubility in water. Can. J. Chem. 49(19), 3114–3118 (1971)

    Google Scholar 

  18. 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 119(33), 10727–10737 (2015)

    Article  Google Scholar 

  19. Damas, G., Dias, A., Costa, L.: A quantum chemistry study for ionic liquids applied to gas capture and separation. J. Phys. Chem. B 118(30), 9046–9064 (2014)

    Article  Google Scholar 

  20. Tsuzuki, S., Shinoda, W., Saito, H., Mikami, M., Tokuda, H., Watanabe, M.: Molecular dynamics simulations of ionic liquids: cation and anion dependence of self-diffusion coefficients of ions. J. Phys. Chem. B 113(31), 10641–10649 (2009)

    Article  Google Scholar 

  21. Haron, N., Lee, V., Sairi, N., Zain, S., Alias, Y., Aroua, M.: Microstructures, interactions, and dynamics properties studies of aqueous guanidinium triflate ionic liquid from molecular dynamics simulations. J. Mol. Liq. 227, 184–193 (2017)

    Article  Google Scholar 

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Acknowledgements

All authors gratefully acknowledge the financial support by Yayasan Universiti Teknologi PETRONAS Grant (015LC0-074).

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Authors and Affiliations

  1. Department of Fundamental and Applied Sciences, Universiti Teknologi PETRONAS, 32610, Seri Iskandar, Perak, Malaysia

    Sorfina Amran, Mohamad Amirul Ashraf Mohd Razip, Khairulazhar Jumbri & Mohd Faisal Taha

  2. Centre of Research in Ionic Liquids (CORIL), Universiti Teknologi PETRONAS, 32610, Seri Iskandar, Perak, Malaysia

    Khairulazhar Jumbri & Mohd Faisal Taha

Authors
  1. Sorfina Amran
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  2. Mohamad Amirul Ashraf Mohd Razip
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  3. Khairulazhar Jumbri
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  4. Mohd Faisal Taha
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Corresponding author

Correspondence to Mohd Faisal Taha .

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Editors and Affiliations

  1. Fundamental and Applied Sciences, Universiti Teknologi PETRONAS, Seri Iskandar, Perak, Malaysia

    Samsul Ariffin Abdul Karim

  2. Fundamental and Applied Sciences, Universiti Teknologi PETRONAS, Seri Iskandar, Perak, Malaysia

    Mohd Fadhlullah Abd Shukur

  3. Universiti Teknologi PETRONAS, Seri Iskandar, Perak, Malaysia

    Chong Fai Kait

  4. Universiti Teknologi PETRONAS, Seri Iskandar, Perak, Malaysia

    Hassan Soleimani

  5. Universiti Teknologi PETRONAS, Seri Iskandar, Perak, Malaysia

    Hamzah Sakidin

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Amran, S., Razip, M.A.A.M., Jumbri, K., Taha, M.F. (2021). Molecular Dynamics Simulation of H2S Solubility in Protic Ionic Liquids. In: Abdul Karim, S.A., Abd Shukur, M.F., Fai Kait, C., Soleimani, H., Sakidin, H. (eds) Proceedings of the 6th International Conference on Fundamental and Applied Sciences. Springer Proceedings in Complexity. Springer, Singapore. https://doi.org/10.1007/978-981-16-4513-6_19

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  • DOI: https://doi.org/10.1007/978-981-16-4513-6_19

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  • Print ISBN: 978-981-16-4512-9

  • Online ISBN: 978-981-16-4513-6

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