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Molecular Simulation of the Effects of Cyclic Organic Compounds on the Stability of Lccbm Hydrates

CH(4) can be separated from low-concentration coal bed methane (LCCBM) by using the hydrate-based gas separation (HBGS) method. To study the contribution of different cyclic organic compounds to the separation of CH(4) in LCCBM, an LCCBM hydrate model was constructed. Based on the Monte Carlo and mo...

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Autores principales: Lv, Wenbo, Deng, Cunbao, Jin, Zhixin, Zhang, Hao, Wang, Yansheng
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9612244/
https://www.ncbi.nlm.nih.gov/pubmed/36296669
http://dx.doi.org/10.3390/molecules27207077
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author Lv, Wenbo
Deng, Cunbao
Jin, Zhixin
Zhang, Hao
Wang, Yansheng
author_facet Lv, Wenbo
Deng, Cunbao
Jin, Zhixin
Zhang, Hao
Wang, Yansheng
author_sort Lv, Wenbo
collection PubMed
description CH(4) can be separated from low-concentration coal bed methane (LCCBM) by using the hydrate-based gas separation (HBGS) method. To study the contribution of different cyclic organic compounds to the separation of CH(4) in LCCBM, an LCCBM hydrate model was constructed. Based on the Monte Carlo and molecular dynamics theory, we simulated the effect of three cyclic organic compounds—cyclopentane (CP), cyclopentanone (CP-one), and cyclopentanol (CP-ol)—on the stability of the LCCBM hydrate at P = 2 MPa, various temperatures, and discussed the structural stability of the hydrate in depth in terms of final snapshots, radial distribution function, mean square displacement, diffusion coefficient, and potential energy change. The results showed that for the CH(4)-N(2) LCCMM gas mixture, CP showed the best facilitation effect compared to the other two cyclic compounds by maintaining the stability of the LCCBM hydrate well at T = 293 K. The promotion effect of CP-one is between CP and CP-ol, and when the temperature increases to T = 293 K, the oxygen atoms in the water molecule can maintain the essential stability of the hydrate structure, although the orderliness decreases significantly. Moreover, the structure of the hydrate model containing CP-ol is destroyed at T = 293 K, and the eventual escape of CH(4) and N(2) molecules in solution occurs as bubbles. The research results are important for further exploration of the mechanism of action of cyclic promoter molecules with LCCBM hydrate molecules and promoter preferences.
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spelling pubmed-96122442022-10-28 Molecular Simulation of the Effects of Cyclic Organic Compounds on the Stability of Lccbm Hydrates Lv, Wenbo Deng, Cunbao Jin, Zhixin Zhang, Hao Wang, Yansheng Molecules Article CH(4) can be separated from low-concentration coal bed methane (LCCBM) by using the hydrate-based gas separation (HBGS) method. To study the contribution of different cyclic organic compounds to the separation of CH(4) in LCCBM, an LCCBM hydrate model was constructed. Based on the Monte Carlo and molecular dynamics theory, we simulated the effect of three cyclic organic compounds—cyclopentane (CP), cyclopentanone (CP-one), and cyclopentanol (CP-ol)—on the stability of the LCCBM hydrate at P = 2 MPa, various temperatures, and discussed the structural stability of the hydrate in depth in terms of final snapshots, radial distribution function, mean square displacement, diffusion coefficient, and potential energy change. The results showed that for the CH(4)-N(2) LCCMM gas mixture, CP showed the best facilitation effect compared to the other two cyclic compounds by maintaining the stability of the LCCBM hydrate well at T = 293 K. The promotion effect of CP-one is between CP and CP-ol, and when the temperature increases to T = 293 K, the oxygen atoms in the water molecule can maintain the essential stability of the hydrate structure, although the orderliness decreases significantly. Moreover, the structure of the hydrate model containing CP-ol is destroyed at T = 293 K, and the eventual escape of CH(4) and N(2) molecules in solution occurs as bubbles. The research results are important for further exploration of the mechanism of action of cyclic promoter molecules with LCCBM hydrate molecules and promoter preferences. MDPI 2022-10-20 /pmc/articles/PMC9612244/ /pubmed/36296669 http://dx.doi.org/10.3390/molecules27207077 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Lv, Wenbo
Deng, Cunbao
Jin, Zhixin
Zhang, Hao
Wang, Yansheng
Molecular Simulation of the Effects of Cyclic Organic Compounds on the Stability of Lccbm Hydrates
title Molecular Simulation of the Effects of Cyclic Organic Compounds on the Stability of Lccbm Hydrates
title_full Molecular Simulation of the Effects of Cyclic Organic Compounds on the Stability of Lccbm Hydrates
title_fullStr Molecular Simulation of the Effects of Cyclic Organic Compounds on the Stability of Lccbm Hydrates
title_full_unstemmed Molecular Simulation of the Effects of Cyclic Organic Compounds on the Stability of Lccbm Hydrates
title_short Molecular Simulation of the Effects of Cyclic Organic Compounds on the Stability of Lccbm Hydrates
title_sort molecular simulation of the effects of cyclic organic compounds on the stability of lccbm hydrates
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9612244/
https://www.ncbi.nlm.nih.gov/pubmed/36296669
http://dx.doi.org/10.3390/molecules27207077
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