Ströker Philipp, Hellmann Robert, Meier Karsten
Institut für Thermodynamik, Helmut-Schmidt-Universität/Universität der Bundeswehr Hamburg, Holstenhofweg 85, 22043 Hamburg, Germany.
Phys Rev E. 2022 Jun;105(6-1):064129. doi: 10.1103/PhysRevE.105.064129.
Ten different thermodynamic properties of the noble gas argon in the liquid and supercritical regions were obtained from semiclassical Monte Carlo simulations in the isothermal-isobaric ensemble using ab initio potentials for the two-body and nonadditive three-body interactions. Our results for the density and speed of sound agree with the most accurate experimental data for argon almost within the uncertainty of these data, a level of agreement unprecedented for many-particle simulations. This demonstrates the high predictive but yet unexploited power of ab initio potentials in the field of molecular modeling and simulation for thermodynamic properties of fluids.
利用两体和非加和三体相互作用的从头算势，在等温等压系综中通过半经典蒙特卡罗模拟获得了液态和超临界区域中稀有气体氩的十种不同热力学性质。我们得到的密度和声速结果与氩最精确的实验数据几乎在这些数据的不确定度范围内相符，这种相符程度在多粒子模拟中是前所未有的。这证明了从头算势在流体热力学性质的分子建模和模拟领域具有很高的预测能力，但尚未得到充分利用。
