A Multi-Method Approach to Analyzing MOFs for Chemical Warfare Simulant Capture: Molecular Simulation, Machine Learning, and Molecular Fingerprints.

ABSTRACT: Mustard gas (HD) is a well-known chemical warfare agent, recognized for its extreme toxicity and severe hazards. Metal-organic frameworks (MOFs), with their unique structural properties, show significant potential for HD adsorption applications. Due to the extreme hazards of HD, most experimental studies focus on its simulants, but molecular simulation research on these simulants remains limited. Simulation analyses of simulants can uncover structure-performance relationships and enable experimental validation, optimizing methods, and improving material design and performance predictions. This study integrates molecular simulations, machine learning (ML), and molecular fingerprinting (MFs) to identify MOFs with high adsorption performance for the HD simulant diethyl sulfide (DES), followed

SUBMITTER: Ming Z 

PROVIDER: S-EPMC11820582 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature