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Updated: Jun 17, 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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来自计算机模拟的THF水合物-水界面自由能量模拟

Miguel J Torrejón1, Cristóbal Romero-Guzmán1, Manuel M Piñeiro2

  • 1Laboratorio de Simulación Molecular y Química Computacional, CIQSO-Centro de Investigación en Química Sostenible and Departamento de Ciencias Integradas, Universidad de Huelva, 21006 Huelva, Spain.

The Journal of chemical physics
|August 8, 2024
PubMed
概括

分子动力学模拟确定了四基 (THF) 水合物-水界面的自由能量. 这项研究证实了模具整合技术的有效性.

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