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

ABSTRACT: 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 reduce 44 performance metrics of 15 mixtures to a 10-dimension set. Then, four machine learning algorithms (decision tree, random forest, support vector machine, and back propagation neural network) are combined with k times repeated k-fold cross-validation to predict and analyze the relationships between six structural feature descriptors and 10 principal components. Based on the linear correlation value R and the root mean square error predicted by the machine learning algorithm, the random forest algorith

SUBMITTER: Yang W 

PROVIDER: S-EPMC6474094 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature