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A. Neimark

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Open access Oct 2026

A Thermodynamically Consistent Approach to Molecular Simulations of Adsorption-Induced Deformation and Structural Transitions in MOFs.

Flexible metal-organic frameworks (MOFs) exhibit coupled adsorption-deformation behavior that cannot be captured in molecular detail by conventional rigid-framework simulations. We present an iterative hybrid GCMC/MD methodology that explicitly couples grand canonical Monte Carlo sampling of adsorbate configurations wi...

Nicholas J. Corrente, K. Chang, M. Noor et al. · 0 citations

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