Sumi Tomonari, Shirahama Hideaki, Sekino Hideo
Department of Knowledge-based Information Engineering, Toyohashi University of Technology, Tempaku-cho, Toyohashi, 441-8580 Japan. sumi@
J Chem Phys. 2004 Jul 8;121(2):1014-9. doi: 10.1063/1.1759618.
We have used a density-functional theory based on the interaction site model to predict the liquid-vapor coexistence curve of nitrogen fluid. The pressure and chemical potential were calculated from thermodynamic integrations. The different paths of thermodynamic integration provide slightly different predictions for the liquid-vapor coexistence curve. However, these critical points and coexistence curves evaluated by the theory are in qualitative agreement with the experimental data. The theoretical coexistence curves scaled to critical constants agree with the experimental data quantitatively.
我们使用了基于相互作用位点模型的密度泛函理论来预测氮气流体的液-气共存曲线。通过热力学积分计算压力和化学势。热力学积分的不同路径对液-气共存曲线给出了略有不同的预测。然而，该理论评估的这些临界点和共存曲线与实验数据在定性上是一致的。按临界常数缩放后的理论共存曲线与实验数据在定量上相符。
