摘要：Sour natural gas holds significant economic value, but its pipeline transportation is challenged by H2S accelerating natural gas hydrate nucleation/growth and exacerbating pipeline blockages under low temperature. Through molecular dynamics simulations, our study reveals that H2S promotes nanobubble dissolution and increases local guest molecule concentration, thereby shortening induction time and accelerating nucleation. However, high H2S concentrations inhibit stable cage growth by disrupting water＇s hydrogen-bond network, causing the decomposition of unstable/large cages. Simultaneously, H2S alters hydrate cage composition: reducing H2S unstable/large cages while significantly increasing stable 5(12)6(2) cages, thus promoting Structure I (sI) hydrate formation. Mechanistically, H2S acts as a hydrogen atom donor to form hydrogen-bond-like interactions with water, stabilizing the H-bond network and repairing lattice defects-collectively accelerating hydrate nucleation and growth. These findings provide a fundamental understanding that could advance research on sour natural gas transportation.

ISSN号：0743-7463

卷、期、页：42/1/860-872

发表日期：2026-01-02

期刊分区（SCI为中科院分区）：二区

收录情况：SCI（科学引文索引印刷版）,SCIE（科学引文索引网络版）

发表期刊名称：Langmuir

参与作者：陈乃昊

通讯作者：余文治,丁林杰,米洋,陈逸飞

第一作者：李智,魏强,刘蓓,刘建新,郭绪强,陈逸飞

论文类型：期刊论文

论文概要：李智,余文治,丁林杰,米洋,陈逸飞,陈乃昊,魏强,刘蓓,刘建新,郭绪强,陈逸飞，Unraveling the Microscopic Influence Mechanism of H2S on Methane Hydrate Formation via Molecular Simulation Techniques，Langmuir，2026，42/1/860-872

论文题目：Unraveling the Microscopic Influence Mechanism of H2S on Methane Hydrate Formation via Molecular Simulation Techniques