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Updated: Jun 2, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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基于密度函数理论的二氧化碳-相互作用的精确力场

Sahan M Godahewa1, Thanuja Jayawardena1, Ward H Thompson1

  • 1Department of Chemistry, University of Kansas, Lawrence, Kansas 66045, United States.

The journal of physical chemistry. B
|January 14, 2025
PubMed
概括

精确的力场对于模拟流体-介面至关重要. 新的伦纳德-斯参数改善了二氧化碳结合的预测,增强了地化学和催化物的模拟.

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