期刊
JOURNAL OF CHEMICAL PHYSICS
卷 154, 期 21, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/5.0050068
关键词
-
资金
- Chemistry in Solution and at Interfaces (CSI) Center - U.S. Department of Energy [DE-SC001934, DE-SC0002128]
- U.S. Department of Energy [DE-SC0019490]
- National Energy Research Scientific Computing Center (NERSC), U.S. Department of Energy Office of Science User Facility [DE-AC02-05CH11231]
- U.S. Department of Energy Office of Science User Facility [DE-AC02-06CH11357]
- U.S. Department of Energy (DOE) [DE-SC0019490] Funding Source: U.S. Department of Energy (DOE)
The study evaluated the performance of the MB-pol model in properties related to vapor-liquid coexistence and interfacial behavior, showing good agreement with experimental data even at high temperatures near the critical point. The chemical accuracy and transferability of the MB-pol model were also confirmed in this research.
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据