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Updated: Jul 17, 2025

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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分子液体及其理想和非理想混合物的动态粗粒模型

Madhusmita Tripathy1, Viktor Klippenstein1, Nico F A van der Vegt1

  • 1Department of Chemistry, Technical University of Darmstadt, 64287 Darmstadt, Germany.

The Journal of chemical physics
|September 6, 2023
PubMed
概括

这项研究引入了一种新的粗粒度 (CG) 模拟方法,使用通用朗格温方程 (GLE) 准确捕获分子系统的动态特性. CG-GLE模型成功地复制了扩散系数和空间相关性衰变率.

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