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Updated: Mar 18, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Published on: September 17, 2021

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SAFT-VR 总和:状态和运输属性的方程从ab initio衍生的萨瑟兰总和潜力

Vegard G Jervell1, Tage W Maltby1, Ailo Aasen1,2

  • 1Norwegian University of Science and Technology, Department of Chemistry, NO-7491 Trondheim, Norway.

The Journal of chemical physics
|March 16, 2026
PubMed
概括

统计关联流体理论 (SAFT) 被扩展,使用萨瑟兰潜力的和来实现现实的分子相互作用. 这种新的SAFT-VR Sum模型准确地预测了和等简单分子的热物理性质.

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