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. ? 2025 Chemical Industry and Engineering Society of China, and Chemical Industry Press Co., Ltd.

ISSN号：1004-9541

卷、期、页：卷80：198-212

发表日期：2025-04-01

影响因子：0.000000

期刊分区（SCI为中科院分区）：三区

收录情况：SCI（科学引文索引印刷版）,CSCD（中国科技引文期刊）（核心）,EI（工程索引）,SCIE（科学引文索引网络版）

发表期刊名称：Chinese Journal of Chemical Engineering

通讯作者：段锦荣,王丽敏

第一作者：肖朋,刘蓓,李智,陈光进

论文类型：期刊论文

论文概要：段锦荣,王丽敏,肖朋,刘蓓,李智,陈光进，Molecular insights into the fast hydrate formation in active ice，Chinese Journal of Chemical Engineering，2025，卷80：198-212

论文题目：Molecular insights into the fast hydrate formation in active ice