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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。
The International Industrial Fluid Simulation Contest (IFPSC) is an international competition devoted to molecular practical solutions to practical problems. The theme of the Fourth Industrial Fluid Race is to predict a variety of thermodynamic and kinetic properties of ethylene oxide liquids using a force field and several simulation methods. TEAM ethylene oxide force field participated in the competition and achieved excellent results. Although TEAM full atomic force fields can satisfy most competition requirements, the thermal conductivity is significantly overestimated. The authors studied the method of calculating the heat transfer coefficient and finally solved the problem by considering the quantum effect in the calculation. In order to further examine the accuracy of the computational thermodynamic properties of the whole atomic force field, the authors calculated it over a fairly large temperature range. The results confirm that the TEAM ethylene oxide force field is the all-atom force field that now stands out for its thermodynamic properties.