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Machine learning and molecular design algorithm assisted discovery of gas separation membranes exceeding the CO2/CH4 and CO2/N2 upper bounds

Li Chen, Guihua Liu, Zisheng Zhang, Yanji Wang, Yanqin Yang, Jingde Li

2024Chemical Engineering Science23 citationsDOI

Topics & Concepts

PolymerGas separationMembraneAlgorithmSynthetic membraneChemical spaceMaterials sciencePermeability (electromagnetism)Molecular dynamicsComputer scienceChemistryOrganic chemistryDrug discoveryComputational chemistryBiochemistryMembrane Separation and Gas TransportFuel Cells and Related MaterialsGreen IT and Sustainability
Machine learning and molecular design algorithm assisted discovery of gas separation membranes exceeding the CO2/CH4 and CO2/N2 upper bounds | Litcius