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首页> 外文期刊>The Journal of Chemical Physics >Vapor-liquid equilibrium of water with the MB-pol many-body potential
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Vapor-liquid equilibrium of water with the MB-pol many-body potential

机译：蒸汽液体与MB-POL许多身体潜力的水平平衡

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摘要

Among the many existing molecular models of water, the MB-pol many-body potential has emerged as a remarkably accurate model, capable of reproducing thermodynamic, structural, and dynamic properties across water's solid, liquid, and vapor phases. In this work, we assessed the performance of MB-pol with respect to an important set of properties related to vapor-liquid coexistence and interfacial behavior. Through direct coexistence classical molecular dynamics simulations at temperatures of 400 K < T < 600 K, we calculated properties such as equilibrium coexistence densities, vapor-liquid interfacial tension, vapor pressure, and enthalpy of vaporization and compared the MB-pol results to experimental data. We also compared rigid vs fully flexible variants of the MB-pol model and evaluated system size effects for the properties studied. We found that the MB-pol model predictions are in good agreement with experimental data, even for temperatures approaching the vapor-liquid critical point; this agreement was largely insensitive to system sizes or the rigid vs flexible treatment of the intramolecular degrees of freedom. These results attest to the chemical accuracy of MB-pol and its high degree of transferability, thus enabling MB-pol's application across a large swath of water's phase diagram.
机译：在现有的许多水分子模型中，MB-pol多体势已经成为一个非常精确的模型，能够再现水的固相、液相和汽相的热力学、结构和动力学性质。在这项工作中，我们评估了MB-pol的一系列重要性能，这些性能与汽液共存和界面行为有关。通过400 K

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