中文摘要：

采用分子动力学方法对温度为323K，压力为1．034～48．263MPa超临界二氧化碳的自扩散系数进行了模拟计算。结果表明，自扩散系数随压力的增高而降低，模拟值与实验值吻合较好，平均偏差小于4．4％，且两者的变化趋势一致。

英文摘要：

Molecular dynamic simulation was employed to calculate self- diffusion coefficient of supercritical carbon dioxide from 10.34 to 482.63 bar at 323 K, and the result showed that self - diffusion coefficient of supercritical carbon dioxide was decreased with pressure increasing, and the average deviation between simulation value and experimental value was less than 4.4%.