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Updated: Sep 12, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

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使用混合粒子场分子动力学模拟的粘度计算

Simon A N Alberti1, Evangelia Charvati1, Giuseppe Milano2

  • 1Eduard-Zintl-Institute of Inorganic and Physical Chemistry, Technical University of Darmstadt, Peter-Grünberg-Straße 8, D-64287 Darmstadt, Germany.

The journal of physical chemistry. B
|August 5, 2025
PubMed
概括

混合粒子场分子动力学 (MD) 与多粒子碰撞动力学 (MPCD) 准确模拟流体粘度. 这种HPF-MPCD方法提供了显著的计算加速度,并优于复杂流体系统的传统MD.

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