Molecular Dynamics Simulation of H2S Solubility in Protic Ionic Liquids

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 pr...

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Main Authors: Amran, S., Razip, M.A.A.M., Jumbri, K., Taha, M.F.
Format: Conference or Workshop Item
Institution: Universiti Teknologi Petronas
Record Id / ISBN-0: utp-eprints.29267 /
Published: Springer Science and Business Media B.V. 2021
Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85123299836&doi=10.1007%2f978-981-16-4513-6_19&partnerID=40&md5=ec21e04f3af02ae39c543ce5538e2aec
http://eprints.utp.edu.my/29267/
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spelling utp-eprints.292672022-03-25T01:26:29Z Molecular Dynamics Simulation of H2S Solubility in Protic Ionic Liquids Amran, S. Razip, M.A.A.M. Jumbri, K. Taha, M.F. 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 �G 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. © 2021, The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd. Springer Science and Business Media B.V. 2021 Conference or Workshop Item NonPeerReviewed https://www.scopus.com/inward/record.uri?eid=2-s2.0-85123299836&doi=10.1007%2f978-981-16-4513-6_19&partnerID=40&md5=ec21e04f3af02ae39c543ce5538e2aec Amran, S. and Razip, M.A.A.M. and Jumbri, K. and Taha, M.F. (2021) Molecular Dynamics Simulation of H2S Solubility in Protic Ionic Liquids. In: UNSPECIFIED. http://eprints.utp.edu.my/29267/
institution Universiti Teknologi Petronas
collection UTP Institutional Repository
description 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 �G 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. © 2021, The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd.
format Conference or Workshop Item
author Amran, S.
Razip, M.A.A.M.
Jumbri, K.
Taha, M.F.
spellingShingle Amran, S.
Razip, M.A.A.M.
Jumbri, K.
Taha, M.F.
Molecular Dynamics Simulation of H2S Solubility in Protic Ionic Liquids
author_sort Amran, S.
title Molecular Dynamics Simulation of H2S Solubility in Protic Ionic Liquids
title_short Molecular Dynamics Simulation of H2S Solubility in Protic Ionic Liquids
title_full Molecular Dynamics Simulation of H2S Solubility in Protic Ionic Liquids
title_fullStr Molecular Dynamics Simulation of H2S Solubility in Protic Ionic Liquids
title_full_unstemmed Molecular Dynamics Simulation of H2S Solubility in Protic Ionic Liquids
title_sort molecular dynamics simulation of h2s solubility in protic ionic liquids
publisher Springer Science and Business Media B.V.
publishDate 2021
url https://www.scopus.com/inward/record.uri?eid=2-s2.0-85123299836&doi=10.1007%2f978-981-16-4513-6_19&partnerID=40&md5=ec21e04f3af02ae39c543ce5538e2aec
http://eprints.utp.edu.my/29267/
_version_ 1741197214647058432
score 11.62408

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