Using molecular simulation to characterise metal–organic frameworks for adsorption applications

作者：Tina Düren, Youn‐Sang Bae, Randall Q. Snurr · 发表于：Chemical Society Reviews · 年份：2009 · DOI：10.1039/b803498m · 被引用次数：684 · 研究领域：Metal-Organic Frameworks: Synthesis and Applications、Enhanced Oil Recovery Techniques、Machine Learning in Materials Science

Molecular simulation is a powerful tool to predict adsorption and to gain insight into the corresponding molecular level phenomena. In this tutorial review, we provide an overview of how molecular simulation can be used to characterise metal-organic frameworks for adsorption applications. Particular attention is drawn to how these insights can be combined to develop design principles for specific applications.