超临界二氧化碳的结构性质的模拟研究

Simulation of Structure of Supercritical Carbon Dioxide

运用分子动力学模拟方法,通过统计径向分布函数和配位数来研究超临界二氧化碳的局部结构。随着温度的升高,径向分布函数第一峰高度降低,配位数减小;随着压力的增大,径向分布函数第一峰高度升高,配位数增大。

The local structure in supercritical carbon dioxide has been investigated by calculating radial distribution functions and coordination numbers using molecular dynamics simulation. The first peak of the radial distribution functions decreases with the temperature increasing, while it increases as the pressure increases. The coordination number also decreases with the temperature increasing, while it increases as the pressure increases.