辽宁石油化工大学学报2026，Vol.46Issue(2)：1-13,13.DOI:10.12422/j.issn.1672-6952.2026.02.001
含水合物沉积物体系分子模拟势函数的发展与应用
Development and Application of Molecular Force Fields for Natural Gas Hydrate-Bearing Sediment Systems
摘要
Abstract
This review examines advancements in potential functions for hydrate-bearing sediments,analyzing the evolution of single-phase optimization,multiphase interface parameter correction,and machine learning integration methodologies to elucidate how parameterization strategies regulate multiphysics simulation accuracy.Current potential functions face challenges in extreme temperature-pressure adaptability,multiphase parameter compatibility,computational efficiency-accuracy balance,and experimental validation.Future research should focus on developing extreme-environment adaptive multiphase potential function systems,constructing multi-physics coupling models integrating traditional force fields with machine learning potentials,and establishing experimental-simulation collaborative validation frameworks.to provide multi-scale theoretical support from atomic mechanisms to reservoir responses for safe hydrate exploitation.关键词
天然气水合物/含水合物沉积物/分子模拟/分子力场/势函数Key words
Natural gas hydrates/Hydrate-bearing sediments/Molecular modeling/Molecular force field/Potential function分类
能源科技引用本文复制引用
于倩男,叶磊,康瑾琪,梁志培,赵莹,唐慧敏,JIE Yuan..含水合物沉积物体系分子模拟势函数的发展与应用[J].辽宁石油化工大学学报,2026,46(2):1-13,13.基金项目
广东省优秀青年人才国际培养计划项目(GDUPT2023003) （GDUPT2023003）
茂名市科技计划项目(2025003). （2025003）
