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

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.