Molecular dynamics simulation of the effects of different salts on methane hydrate formation: an analysis of NaCl, KCl and CaCl 2
Abstract The formation of hydrates in seawater is of great significance for hydrate prevention and control and seawater desalination. Molecular dynamics simulations were performed to investigate the spontaneous methane hydrate formation in 3.5wt % (seawater salinity) NaCl, 3.5wt % KCl and 3.5wt % Ca...
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Online Access: | http://dx.doi.org/10.1088/1755-1315/675/1/012180 https://iopscience.iop.org/article/10.1088/1755-1315/675/1/012180 https://iopscience.iop.org/article/10.1088/1755-1315/675/1/012180/pdf |
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crioppubl:10.1088/1755-1315/675/1/012180 2024-09-15T18:18:38+00:00 Molecular dynamics simulation of the effects of different salts on methane hydrate formation: an analysis of NaCl, KCl and CaCl 2 Xu, Jiafang Du, Shuai Yang, Xuefeng Hao, Yongchao Wang, Xiaopu 2021 http://dx.doi.org/10.1088/1755-1315/675/1/012180 https://iopscience.iop.org/article/10.1088/1755-1315/675/1/012180 https://iopscience.iop.org/article/10.1088/1755-1315/675/1/012180/pdf unknown IOP Publishing http://creativecommons.org/licenses/by/3.0/ https://iopscience.iop.org/info/page/text-and-data-mining IOP Conference Series: Earth and Environmental Science volume 675, issue 1, page 012180 ISSN 1755-1307 1755-1315 journal-article 2021 crioppubl https://doi.org/10.1088/1755-1315/675/1/012180 2024-06-24T04:17:15Z Abstract The formation of hydrates in seawater is of great significance for hydrate prevention and control and seawater desalination. Molecular dynamics simulations were performed to investigate the spontaneous methane hydrate formation in 3.5wt % (seawater salinity) NaCl, 3.5wt % KCl and 3.5wt % CaCl 2 solution, respectively. Results indicated that salt inhibited the formation of hydrates, and the strength of inhibition followed the sequence of 3.5wt % CaCl 2 > 3.5wt % NaCl > 3.5wt % KCl. Salt inhibited nucleation and growth of hydrates by suppressing methane dissolution and reducing the number of tetrahedral water molecules in the methane hydration layer. It was observed that Na + , K + and Cl - can replace the water molecules in the hydrate cage to participate in the formation of the cage. Compared with the pure water system and KCl system with a fast hydrate growth rate, the randomness of hydrate crystallization was smaller in the NaCl system and CaCl 2 system with slow hydrate growth rate. Article in Journal/Newspaper Methane hydrate IOP Publishing IOP Conference Series: Earth and Environmental Science 675 1 012180 |
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Abstract The formation of hydrates in seawater is of great significance for hydrate prevention and control and seawater desalination. Molecular dynamics simulations were performed to investigate the spontaneous methane hydrate formation in 3.5wt % (seawater salinity) NaCl, 3.5wt % KCl and 3.5wt % CaCl 2 solution, respectively. Results indicated that salt inhibited the formation of hydrates, and the strength of inhibition followed the sequence of 3.5wt % CaCl 2 > 3.5wt % NaCl > 3.5wt % KCl. Salt inhibited nucleation and growth of hydrates by suppressing methane dissolution and reducing the number of tetrahedral water molecules in the methane hydration layer. It was observed that Na + , K + and Cl - can replace the water molecules in the hydrate cage to participate in the formation of the cage. Compared with the pure water system and KCl system with a fast hydrate growth rate, the randomness of hydrate crystallization was smaller in the NaCl system and CaCl 2 system with slow hydrate growth rate. |
format |
Article in Journal/Newspaper |
author |
Xu, Jiafang Du, Shuai Yang, Xuefeng Hao, Yongchao Wang, Xiaopu |
spellingShingle |
Xu, Jiafang Du, Shuai Yang, Xuefeng Hao, Yongchao Wang, Xiaopu Molecular dynamics simulation of the effects of different salts on methane hydrate formation: an analysis of NaCl, KCl and CaCl 2 |
author_facet |
Xu, Jiafang Du, Shuai Yang, Xuefeng Hao, Yongchao Wang, Xiaopu |
author_sort |
Xu, Jiafang |
title |
Molecular dynamics simulation of the effects of different salts on methane hydrate formation: an analysis of NaCl, KCl and CaCl 2 |
title_short |
Molecular dynamics simulation of the effects of different salts on methane hydrate formation: an analysis of NaCl, KCl and CaCl 2 |
title_full |
Molecular dynamics simulation of the effects of different salts on methane hydrate formation: an analysis of NaCl, KCl and CaCl 2 |
title_fullStr |
Molecular dynamics simulation of the effects of different salts on methane hydrate formation: an analysis of NaCl, KCl and CaCl 2 |
title_full_unstemmed |
Molecular dynamics simulation of the effects of different salts on methane hydrate formation: an analysis of NaCl, KCl and CaCl 2 |
title_sort |
molecular dynamics simulation of the effects of different salts on methane hydrate formation: an analysis of nacl, kcl and cacl 2 |
publisher |
IOP Publishing |
publishDate |
2021 |
url |
http://dx.doi.org/10.1088/1755-1315/675/1/012180 https://iopscience.iop.org/article/10.1088/1755-1315/675/1/012180 https://iopscience.iop.org/article/10.1088/1755-1315/675/1/012180/pdf |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_source |
IOP Conference Series: Earth and Environmental Science volume 675, issue 1, page 012180 ISSN 1755-1307 1755-1315 |
op_rights |
http://creativecommons.org/licenses/by/3.0/ https://iopscience.iop.org/info/page/text-and-data-mining |
op_doi |
https://doi.org/10.1088/1755-1315/675/1/012180 |
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IOP Conference Series: Earth and Environmental Science |
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675 |
container_issue |
1 |
container_start_page |
012180 |
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1810456731021475840 |