【摘要】 针对醛酮类分子,基于第一原理的量子化学计算结果开发了准确、可迁移的全原子力场.利用所得到的力场,采用分子动力学和蒙特卡罗方法对醛酮类分子的气相分子结构、振动频率、构象能和凝聚相液体性质(密度和蒸发焓),以及流体的多种热力学性质包括气液相平衡和临界性质,与涨落相关的等压热容,传递性质如剪切粘度等进行了计算和预测.计算结果表明,该力场可准确地反映气相分子的结构、振动频率、构象能和凝聚相液体密度和蒸发焓等性质,并准确地预测一系列醛酮类分子的多种热力学性质.所开发的醛酮类分子力场函数形式简单,并具有良好的可迁移性和准确性,在应用范围和计算精度上都有明显的改善和提高.更多还原

【Abstract】 A novel transferable and accurate all atom force field was developed for aldehyde and ketone molecules, which was based on the first principle calculations. The force field was applied successfully to predict gas phase properties, condensed phase properties, and liquid thermodynamic properties. The gas phase properties included molecular structures, conformation energies and vibration frequencies. The condensed phase properties included liquid density and heat of vaporization. The thermodynamic properties included vapor-liquid and critical properties, fluctuation related properties such as constant pressure heat capacity, transport properties such as viscosity. The agreement between simulated results and experimental data is good. A significant improvement has been obtained in the application scope and accuracy.更多还原