Deiters Ulrich K, Sadus Richard J
Institute for Light and Matter, Faculty of Mathematics and Natural Sciences, University of Cologne, Greinstr 4-6, D-50939 Köln, Germany.
Department of Computing Technologies, Swinburne University of Technology, Wurundjeri Country, P.O. Box 218, Hawthorn, Victoria 3122, Australia.
J Chem Phys. 2025 May 28;162(20). doi: 10.1063/5.0272013.
Molecular simulations are reported for the thermodynamic properties of Ne at temperatures between 30 and 300 K and pressures up to 100 MPa using an intermolecular potential that combines ab initio two-body, three-body, and quantum terms. Quantum corrections to the kinetic energy (QCKE) are also applied to the simulation data. Three-body interactions make important contributions to the pressure-volume-temperature behavior, enthalpy, heat capacity, isothermal compressibility, isochoric pressure coefficient, and isobaric thermal expansion coefficient of Ne. In particular, three-body interactions are required to correctly determine the volume and greatly improve the accuracy of enthalpy, isochoric pressure coefficient, and isobaric thermal expansion coefficient. QCKE also make an important contribution to the properties of Ne that has not been previously recognized. The addition of QCKE means that the caloric thermodynamic properties of Ne can often be determined a priori to an accuracy comparable to that of the reference data.
利用一种结合了从头算二体、三体和量子项的分子间势，报道了温度在30至300 K之间、压力高达100 MPa时氖的热力学性质的分子模拟。对模拟数据也应用了动能的量子修正（QCKE）。三体相互作用对氖的压力-体积-温度行为、焓、热容、等温压缩率、等容压力系数和等压热膨胀系数有重要贡献。特别是，需要三体相互作用来正确确定体积，并大大提高焓、等容压力系数和等压热膨胀系数的精度。QCKE对氖的性质也做出了以前未被认识到的重要贡献。添加QCKE意味着氖的热热力学性质通常可以先验地确定，其精度与参考数据相当。
