基于分子动力学的元素硫吸附扩散行为研究  

Study on adsorption and diffusion behavior of elemental sulfur based on molecular dynamics

作　　者：范舟[1] 田波 张庆辉 侯涛 唐鹏 FAN Zhou;TIAN Bo;ZHANG Qinghui;HOU Tao;TANG Peng(School of New Energy and Materials,Southwest Petroleum University,Chengdu 610500,China)

机构地区：[1]西南石油大学新能源与材料学院,四川成都610500

出　　处：《石油化工》2024年第6期839-847,共9页Petrochemical Technology

摘　　要：为了研究硫在有机溶剂中的溶解扩散作用机理,基于分子动力学方法建立了多种有机溶剂及溶质硫的模型;通过界面吸附能、相对浓度曲线、均方位移、径向分布函数对硫的扩散行为进行了表征研究。研究结果表明,硫与溶剂界面相互作用以范德华力为主,硫晶面顶角边缘的分子率先脱离进入溶剂中;均方位移和径向分布函数分析证实了溶剂分子结构对硫的溶解扩散有重要影响,与硫分子结构相似的溶剂对单质硫具有较好的分散溶解能力,而硫与溶剂间的氢键作用会降低粒子扩散运动能力。研究结果为硫溶剂选择和结构设计提供了借鉴。In order to study the mechanism of sulfur dissolution-diffusion action in organic solvents,a variety of organic solvents and sulfur solute models were established based on molecular dynamics methods.The diffusion behavior of sulfur was studied by interfacial adsorption energy,relative concentration profile,mean square displacement,and radial distribution function.The results show that the sulfur-solvent interfacial interaction is dominated by van der Waals forces,and the molecules at the edges of the top corners of the sulfur crystal surfaces are first detached into the solvent.The analysis of the sulfur mean square displacement and radial distribution function confirms that the solvent molecular structure has an important effect on the sulfur dissolution and diffusion,and a solvent with a similar molecular structure to that of sulfur has a better dispersion and dissolution ability for the sulfur,whereas hydrogen bonding between sulfur and the solvent reduces the diffusion motion ability of the particles.The results suggest some ideas for sulfur solvent selection and structure design.

关 键 词：硫 分子动力学 溶解 界面 吸附 扩散 

分 类 号：TQ413.2[化学工程]