用分子模拟法预测环氧乙烷液体的热力学性质

Prediction of the ethylene oxide(EO) properties by computer simulation

国际工业流体模拟大赛(IFPSC)是一项致力于用分子模拟解决实用问题的国际大赛。第四届工业流体大赛的题目是用一个力场、几种模拟方法预测环氧乙烷液体的多种热力学和动力学性质。采用TEAM环氧乙烷力场参加了那次竞赛并取得了优秀的成绩。尽管TEAM全原子力场能确算大部分竞赛的要求,但是明显高估了热传导系数。作者等研究了计算热传导系数的方法,最终在计算中考虑量子效应而解决了问题。为了进一步考察全原子力场在计算热力学性质上的准确性,作者等在相当大的温差范围内计算。结果证实,TEAM环氧乙烷力场是目前计算热力学性质方面有突出表现的全原子力场。

Industrial Fluid Properties Simulation Collective （IFPSC） is a competition focusing on the use of molecular simulation methods to solve the practical application problem. The subject of the fourth industrial fluid is to predict a wide range of ethylene oxide thermodynamic and dynamical properties with one force field. Our groups took part in competitions using TEAM ethylene oxide force field and achieved excellent results. Although TEAM all-atom force field can accurately calculate most of the competition requirements, for thermal conductivity, there was an obvious overestimate. In response to this question, we dived into the thermal conductivity method, and finally solved this problem by taking quantum effects into consideration. In order to further study the calculation accuracy of all-atom force field on of thermodynamic properties, we investigated a large temperature range. The results show that, TEAM force field of ethylene oxide is the most highlighted force field among all the full atomic force field in thermodynamic properties calculation.