烯烃类分子的分子力学力场及热力学性质预测

高质量的分子力学力场是准确预测分子各种性质的前提。本文借助第一性原理计算开发了新的适用于烯烃类分子的全原子力场,将所得力场计算和预测不同的热力学性质、传递性质以及气液相平衡性质。该力场不但可以准确预测分子的气相性质,且可得到和实验值吻合较好的液相热力学性质。与已有力场相比,在应用范围和精度都有明显的改进。借助分子动力学和蒙特卡洛模拟,计算密度和实验值偏差±0.01g/ml左右,蒸发焓为±0.3 kcal/mol左右,热容为±1.0 cal/mo1·K左右,热胀系数为±10~(-4)K~(-1)左右,以及粘度为±0.02 centipoise左右。

Force field development and prediction of thermodynamic properties for alkenes

To make accurate predictions,the underlying force field must be accurate and sufficient.This work aims to develop a new all-atom force field for alkenes based on the first principle calculations.The force field was applied successfully to predict structural, energetic and vibration properties of isolated molecules,and thermodynamic and transport properties of fluids.The accuracy and extent of predictions have exceeded existing force fields reported in the literatures.The discrepancy between calculated densi...