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Updated: May 26, 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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机器学习模型用于预测自由能量景观和位置依赖的扩散常数,以扩展动态蒙特卡洛模拟的规模

Tetsuro Nagai1, Nobuaki Kikkawa2, Ryosuke Jinnouchi2

  • 1Department of Chemistry, Faculty of Science, Fukuoka University, 8-19-1 Nanakuma, Jonan-ku, Fukuoka 814-0180, Japan.

Journal of chemical theory and computation
|February 24, 2025
PubMed
概括

本研究引入了一种机器学习 (ML) 模型,用于预测复杂材料中的质量传输. ML增强的动态蒙特卡洛 (MC) 模拟准确地预测了燃料电池膜中的扩散.

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