关键词: 第一性原理, 分子力学力场, 醛酮, 热力学性质

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.

Key words: first-principle, force field, aldehyde and ketone, thermodynamic property