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Updated: May 16, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Published on: April 12, 2019

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对多组件系统进行高效的动态场理论模拟

Timothy Quah1, Christopher Balzer2, Kris T Delaney2

  • 1Department of Chemical Engineering, University of California, Santa Barbara, California 93106, USA.

The Journal of chemical physics
|April 1, 2025
PubMed
概括

本研究引入了一个增强的外部潜力动力学 (EPD) 框架,用于高效的模拟多元组件聚合物系统. 新方法准确地捕捉了相隔动态和聚合物材料中热波动的作用.

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