不同组成下二氧化碳与二氧化硫水合物的模拟研究  

Simulation Study of Carbon Dioxide and Sulfur Dioxide Hydrate under Different Composition

作　　者：叶靓钰 赵艳梅 陈兰[1] 张厚泽 冯华杰[1] Ye Liangyu;Zhao Yanmei;Chen Lan;Zhang Houze;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3期3-3,29,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：本工作在恒温恒压的条件下,设置二氧化碳的分子数量百分比分别为10%、20%、50%和80%,采用分子动力学模拟方法,研究二氧化碳与二氧化硫水合物的扩散系数,并进一步研究了配位数和氢键数。研究结果表明在恒温恒压的条件下,二氧化碳与二氧化硫水合物的性质随组成比发生变化。Under the conditions of constant temperature and constant pressure,the percentages of molecular number of carbon dioxide were 10%,20%,50%,80%,and molecular dynamics simulation was used to study the diffusion coefficients,coordination number and hydrogen bond number of the hydrate system of carbon dioxide and sulfur dioxide.The results show that the properties of carbon dioxide and sulfur dioxide hydrate change with the variation of the composition ratio under the condition of constant temperature and constant pressure.

关 键 词：二氧化碳 二氧化硫 分子动力学模拟 扩散系数 

分 类 号：TQ[化学工程]