Computational Screening of Metal–Organic Framework Membranes for the Separation of 15 Gas Mixtures

Computational Screening of Metal–Organic Framework Membranes for the Separation of 15 Gas Mixtures

The Monte Carlo and molecular dynamics simulations are employed to screen the separation performance of 6013 computation-ready, experimental metal–organic framework membranes (CoRE-MOFMs) for 15 binary gas mixtures. After the univariate analysis, principal component analysis is used to red...

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Bibliographic Details
Main Authors: Wenyuan Yang, Hong Liang, Feng Peng, Zili Liu, Jie Liu, Zhiwei Qiao
Format: Article
Language:English
Published: MDPI AG 2019-03-01
Series:Nanomaterials
Subjects:
metal–organic framework
gas separation
machine learning
molecular simulation
linear dimension reduction
Online Access:https://www.mdpi.com/2079-4991/9/3/467

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