Molecular insights into the fast hydrate formation in active ice

doi:10.1016/j.cjche.2024.11.025

Chinese Journal of Chemical Engineering ›› 2025, Vol. 80 ›› Issue (4): 198-212.DOI: 10.1016/j.cjche.2024.11.025

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Molecular insights into the fast hydrate formation in active ice

Jinrong Duan¹, Limin Wang¹, Peng Xiao¹, Bei Liu¹, Zhi Li², Guangjin Chen¹

1 State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing 102249, China;
2 State Key Laboratory of Heavy Oil Processing, China University of Petroleum-Beijing at Karamay, Karamay 834000, China

Received:2024-09-09 Revised:2024-10-26 Accepted:2024-11-27 Online:2025-03-08 Published:2025-04-28
Contact: Bei Liu,E-mail:liub@cup.edu.cn;Zhi Li,E-mail:liz@cupk.edu.cn
Supported by:
The financial support received from National Natural Science Foundation of China (22178378, 22127812 and 22468054), “Tianchi Talent” Recruitment Program, Xinjiang Tianshan Innovation Team (2022TSYCTD0002), Xinjiang Uygur Region “One Case, One Policy” Strategic Talent Introduction Project (XQZX20240054) are gratefully acknowledged.

Molecular insights into the fast hydrate formation in active ice

Jinrong Duan¹, Limin Wang¹, Peng Xiao¹, Bei Liu¹, Zhi Li², Guangjin Chen¹

1 State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing 102249, China;
2 State Key Laboratory of Heavy Oil Processing, China University of Petroleum-Beijing at Karamay, Karamay 834000, China

通讯作者: Bei Liu,E-mail:liub@cup.edu.cn;Zhi Li,E-mail:liz@cupk.edu.cn
基金资助:
The financial support received from National Natural Science Foundation of China (22178378, 22127812 and 22468054), “Tianchi Talent” Recruitment Program, Xinjiang Tianshan Innovation Team (2022TSYCTD0002), Xinjiang Uygur Region “One Case, One Policy” Strategic Talent Introduction Project (XQZX20240054) are gratefully acknowledged.

Abstract

Abstract: Molecular dynamics simulations were performed to study the microscopic working mechanism of fast hydrate formation from active ice. We successfully simulated the cyclic process of ice melt-hydrate formation-ice melt. The simulation results showed that active ice could significantly accelerate the formation of hydrates and exhibit high gas storage capacity. The oxygen atoms of the sulfate group in SDS formed hydrogen bonds with the hydrogen atoms of water molecules in the ice, destroying the orderly arranged structures of the ice surface. SDS also acted as a promoter to accelerate the mass transfer of guests in the liquid phase, thereby promoting the nucleation and growth of hydrates. The ordered structures of liquid phase formed by ice melting and the formation of cage-like structures facilitated by ice surface defects were beneficial to the nucleation and growth of hydrates. The formation of the hydrate shell accelerated the migration of the guests from the gas phase to the liquid phase. As the ice continued to melt, sufficient guests and water molecules ensured the stable growth of hydrates.

Key words: Gas hydrate, Active ice, Molecular dynamic, Kinetic promoters

摘要： Molecular dynamics simulations were performed to study the microscopic working mechanism of fast hydrate formation from active ice. We successfully simulated the cyclic process of ice melt-hydrate formation-ice melt. The simulation results showed that active ice could significantly accelerate the formation of hydrates and exhibit high gas storage capacity. The oxygen atoms of the sulfate group in SDS formed hydrogen bonds with the hydrogen atoms of water molecules in the ice, destroying the orderly arranged structures of the ice surface. SDS also acted as a promoter to accelerate the mass transfer of guests in the liquid phase, thereby promoting the nucleation and growth of hydrates. The ordered structures of liquid phase formed by ice melting and the formation of cage-like structures facilitated by ice surface defects were beneficial to the nucleation and growth of hydrates. The formation of the hydrate shell accelerated the migration of the guests from the gas phase to the liquid phase. As the ice continued to melt, sufficient guests and water molecules ensured the stable growth of hydrates.

关键词: Gas hydrate, Active ice, Molecular dynamic, Kinetic promoters

Jinrong Duan, Limin Wang, Peng Xiao, Bei Liu, Zhi Li, Guangjin Chen. Molecular insights into the fast hydrate formation in active ice[J]. Chinese Journal of Chemical Engineering, 2025, 80(4): 198-212.

Jinrong Duan, Limin Wang, Peng Xiao, Bei Liu, Zhi Li, Guangjin Chen. Molecular insights into the fast hydrate formation in active ice[J]. 中国化学工程学报, 2025, 80(4): 198-212.

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Molecular insights into the fast hydrate formation in active ice

Molecular insights into the fast hydrate formation in active ice

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