水合物生成特性分子动力学模拟研究进展

Advances in molecular dynamics simulation of hydrate formation characteristics

水合物作为节能环保的蓄能介质越来越得到国内外研究者的青睐。通过新型的水合物分子动力学模拟方法,从微观角度对其机制进行分析研究,逐渐成为其发展主流。总结了近年来水合物分子动力学模拟生成特性研究,对水合物生成的基本模拟方法进行了分析,并从成核、生长两个重要角度探究了不同因素对水合物生成特性的影响。结果表明:不同热力学条件、界面性质以及第三组分的加入等均会对水合物的生成模拟产生影响,并认为建立更为合理高效的模型,探究更为宽泛的水合物特性,寻找环保高效的抑制剂是未来相关研究的主要方向。

As the green energy-saving storage medium,hydrates are increasingly favored by researchers at home and abroad.While the new method,hydrate molecular dynamics simulation,which can be analyzed and studied from the microscopic point of view,has gradually become the mainstream of development.In this paper,the molecular dynamics simulation of hydrate formation in recent years is summarized.It analyzes the basic simulation methods for hydrate formation,and explores the effects of different factors on hydrate formation from the perspective of nucleation and growth.The results show that different thermodynamic conditions,interface properties and the addition of the third component will affect the formation of hydrates.It is considered that the establishment of more reasonable and efficient models,explore the broader hydrate characteristics,and find environmentally friendly and efficient inhibitors are the main direction of future research.