气体水合物分子动力学模拟研究进展

张少冬; 夏宇; 张志兴; 李泓锐; 敬加强

doi:10.12434/j.issn.2097-2547.20240196

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气体水合物分子动力学模拟研究进展

水合物技术 | 更新时间：2025-02-27

- 气体水合物分子动力学模拟研究进展
- Research progress on molecular dynamics simulations of gas hydrates
- 低碳化学与化工 2025, 50(2): 137-147.
- 作者机构：
  
  1.西南石油大学石油与天然气工程学院，四川成都 610500
  2.中国市政工程中南设计研究总院有限公司，湖北武汉 430010
  3.遂宁富禹工业废水处理有限公司，四川遂宁 629000
  4.油气消防四川省重点实验室，四川成都 611731
- 作者简介：
  
  张少冬（1999—），硕士研究生，研究方向为油气储运安全工程，E-mail：2231790025@qq.com。
  敬加强（1964—），博士，教授，研究方向为非常规原油降黏减阻、复杂油气流动保障以及油气储运工程安全，E-mail：jjq@swpu.edu.cn。
- 基金信息：
- DOI：10.12434/j.issn.2097-2547.20240196
  中图分类号： TE88
- 收稿日期：2024-05-06，
  
  修回日期：2024-06-01，
  
  纸质出版日期：2025-02-25
- 稿件说明：
移动端阅览
张少冬,夏宇,张志兴等.气体水合物分子动力学模拟研究进展[J].低碳化学与化工,2025,50(02):137-147.

ZHANG Shaodong,XIA Yu,ZHANG Zhixing,et al.Research progress on molecular dynamics simulations of gas hydrates[J].Low-carbon Chemistry and Chemical Engineering,2025,50(02):137-147.
张少冬,夏宇,张志兴等.气体水合物分子动力学模拟研究进展[J].低碳化学与化工,2025,50(02):137-147. DOI： 10.12434/j.issn.2097-2547.20240196.

ZHANG Shaodong,XIA Yu,ZHANG Zhixing,et al.Research progress on molecular dynamics simulations of gas hydrates[J].Low-carbon Chemistry and Chemical Engineering,2025,50(02):137-147. DOI： 10.12434/j.issn.2097-2547.20240196.

摘要

分子动力学模拟作为研究微观动力学的重要手段，被广泛应用于气体水合物研究。综述了气体水合物分子动力学模拟研究进展，重点包括模拟方法、评价参数和应用现状。选择适当的力场模型、系综和边界条件对于准确模拟水合物生成过程至关重要。关键的评价参数包括角序参数、水合物笼子数、径向分布函数、均方位移和扩散系数等。分子动力学模拟在研究水合物成核机理和单一添加剂作用机理方面发挥了重要作用。未来研究应进一步探究不同水合物添加剂的协同作用机理，充分利用分子动力学模拟为新型水合物添加剂的研发提供支持和指导，以提升水合物相关技术的应用水平和环保性能。

Abstract

Molecular dynamics simulations

as an important tool for studying microscopic dynamics

have been widely applied in gas hydrate research. The progress on molecular dynamics simulation studies of gas hydrates was summarized

focusing on simulation methods

evaluation parameters

and current applications. The selection of appropriate force field models

ensembles and boundary conditions is critical for accurately simulating the hydrate formation process. Key evaluation parameters include angular order parameters

hydrate cage counts

radial distribution functions

mean square displacement and diffusion coefficients. Molecular dynamics simulations have played a significant role in understanding the nucleation mechanism of hydrates and the mechanism of single additive effects. Future research should further explore the synergistic mechanisms of different hydrate additives and fully utilize molecular dynamics simulations to provide support and guidance for the development of new hydrate additives

thereby enhancing the application level and environmental performance of hydrate-related technologies.

关键词

Keywords

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