High-Throughput Virtual Screening of Biometal–Organic Frameworks for O2/N2 Separation
Songyang He,
Min Cheng,
Chong Liu
et al.
Abstract:The separation/purification of oxygen (O 2 ) from air is of great significance in the biomedical field. Biometal−organic frameworks (bio-MOFs), as a class of promising alternatives to traditional adsorbents, have attracted widespread interest. This paper proposes a strategy for screening high-performance bio-MOFs based on machine learning (ML) and molecular simulation methods. First, nontoxic and cost-effective bio-MOFs, namely, desired bio-MOFs, are selected from MOF databases using the binary decision tree m… Show more
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