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Updated: Jun 9, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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了解MOF中的CO吸附,结合原子模拟和机器学习.

Goktug Ercakir1, Gokhan Onder Aksu1, Seda Keskin2

  • 1Department of Chemical and Biological Engineering, Koç University, Rumelifeneri Yolu, Sariyer, 34450, Istanbul, Turkey.

Scientific reports
|October 22, 2024
PubMed
概括

本研究介绍了一种使用分子模拟和机器学习的计算方法,用于预测金属有机框架 (MOF) 中的二氧化碳 (CO) 吸附. 该方法有效地选数千个MOF,以获得最佳的CO捕获材料.

关键词:
吸附方式 吸附方式 吸附方式一氧化碳 (CO) 是一种机器学习 机器学习金属有机框架 (MOF) 是一种金属有机框架.分子模拟分子模拟

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