Method for generating and screening MOFs with high methane adsorption rate
A technology of adsorption rate and methane, applied in the field of intelligent generation and screening of functional MOFs, can solve problems such as slow experimental progress, and achieve the effects of accurate classification, saving time and manpower, and high screening accuracy and efficiency.
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[0038] The actual data is used to analyze the effect of the model proposed by the present invention. Experimental basis figure 1 The flowchart shown is implemented in Python and the model is trained using an NVIDIA Tesla K80 GPU. The database used in the present invention is the crystal information file (CIF) containing 51163 MOFs obtained from the paper "In silico discovery of metal-organicframeworks for precombustion CO2capture using a genetic algorithm" published by Chung YG et al. on "Science Advances" in 2016 database. SMILES uses a string of strings to describe a chemical structure. Molecular fingerprinting deconstructs and encodes molecules into bit strings, and checks whether there is a predefined set of functional groups through a simple "yes-no" check. MACCS, RDKit, Morgan, and Avalon fingerprints are Binary strings of varying lengths. The present invention uses Open Babel software to convert CIF into SMILES and uses the RDKit toolkit to calculate 4 kinds of molec...
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