不同组成下二氧化硫水合物的模拟研究  

Simulation Study of Sulfur Dioxide Hydrate under Different Composition

作　　者：叶靓钰 赵艳梅 陈岚 冯华杰[1] Ye Liangyu;Zhao Yanmei;Chen Lan;Feng Huajie(School of Chemistry and Chemical Engineering,Hainan Normal University,Haikou 571158,China)

机构地区：[1]海南师范大学化学与化工学院,海南海口571158

出　　处：《广东化工》2021年第5期17-17,7,共2页Guangdong Chemical Industry

基　　金：海南省重点研发计划项目(ZDYF2019160);海南师范大学大学生创新训练计划项目。

摘　　要：在恒温恒压的条件下,设置体系所含的二氧化硫分子数量的百分比分别为20%、50%、80%和100%,本工作使用分子动力学模拟研究了二氧化硫水合物的扩散,并进一步研究了其配位数和氢键数。研究结果表明在恒温恒压的条件下,二氧化硫水合物的性质随组成比的不同而发生变化。At a certain temperature and pressure, the percentages of molecular number of sulfur dioxide were set to be 20 %, 50 %, 80 %, 100 %, and molecular dynamics simulation was carried to research the diffusivities of sulfur dioxide hydrate. Then, the coordination number and hydrogen bond were calculated further. The results suggest that at a certain temperature and pressure the properties of sulfur dioxide hydrate vary with the change of the composition ratio.

关 键 词：二氧化硫 水合物 分子动力学模拟 扩散系数 

分 类 号：TQ[化学工程]