不同温度下二氧化硫水合物的模拟研究

Simulation Study of Sulfur Dioxide Hydrate under Different Temperatures

本工作设置温度分别为275 K、285 K、295 K、305 K,压力为10 MPa,采用分子动力学方法模拟了二氧化硫水合物体系的扩散和局部结构。首先预测了二氧化硫、水和体系的扩散系数,并与相应的文献实验数据作比较。接着进一步研究了配位数和氢键数。结果表明温度影响二氧化硫水合物体系的分子扩散,改变二氧化硫和水的分布,令体系的局部结构发生变化。

In this work,the temperatures were 275 K,285 K,295 K and 305 K,and the pressure was 10 MPa.Molecular dynamics method has been used to simulate the diffusion and local structure of sulfur dioxide hydrate.Firstly,the diffusion coefficients of the SO2,H2O and system were predicted and compared with the corresponding experimental data in the literature.Then the coordination number and hydrogen bond number were further studied.The results show that the temperature affects the molecular diffusion of sulfur dioxide hydrate system,and changes the distribution of sulfur dioxide and water,and changes the local structure of the system.