二氧化碳水二元混合流体的分子动力学模拟研究

对二氧化碳、水的二元混合流体进行分子动力学模拟，研究了温度、压强、浓度条件变化对二氧化碳水二元混合流体性质的影响．所得计算结果与实验值符合得非常好．分析结果得出，混合物中水的自扩散系数与二氧化碳的自扩散系数随压强增大而减小，混合物中水的径向分布函数受温度、压强的影响较二氧化碳显著，水中的H与二氧化碳中的O形成的氢键作用力随温度增加而增强，随水的浓度增加而减弱．

Molecular dynamic simulation study of carbon dioxide-water binary mixtures

The properties of carbon dioxide-water binary mixtures under different temperatures, pressures and concentrations are performed by means of molecular dynamics simulations. Calculated results are in good agreement with the available experimental data, and results obtained have led to the conclusion that the diffusion coefficients of carbon dioxide and water are decreased linearly with the increasing of pressure respectively. Impact from temperature and pressure to radial distribution function of water is weak, but the impact to radial distribution function of carbon dioxide is significant. Hydrogen bond formed between water and carbon dioxide are analysised, the hydrogen bonding forces increase with the temperature increasing, and decrease with the concentration of water increasing.