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Updated: Mar 14, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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经典密度功能理论 研究甲醇-n- (n-hexane,n-heptane,和n-octane) 混合物的液体-液体界面特性

Jiarong Sang1, Guangxia Jin1, Feng Wei1

  • 1School of Biological and Chemical Engineering, NingboTech University, Ningbo 315100, China.

The journal of physical chemistry. B
|March 12, 2026
PubMed
概括

我们使用密度函数理论准确预测甲醇-混合物的液体-液体界面张力和结构. 最好的模型专注于批量数据,而不是蒸汽-液体数据,以获得最佳的液体-液体分离预测.

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