Journal
MOLECULAR SIMULATION
Volume 33, Issue 4-5, Pages 305-325Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927020601156418
Keywords
molecular modeling; nanoporous materials; diffusion; zeolites; metal-organic frameworks
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Molecular modeling has become a useful and widely used tool to predict diffusion coefficients of molecules adsorbed in the pores of zeolites and other nanoporous materials. These simulations also provide detailed, molecular-level information about sorbate structure, dynamics, and diffusion mechanisms. We review recent advances in this field, including prediction of various transport coefficients (Fickian, Onsager, Maxwell-Stefan) for single-component and multicomponent systems from equilibrium and non-equilibrium molecular dynamics (MD) simulations, elucidation of anomalous diffusion effects induced by the confining pore structure, and prediction of slow diffusion processes beyond the reach of MD simulations.
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