Self-Diffusion and Transport Diffusion of Light Gases in Metal-Organic Framework Materials Assessed Using Molecular Dynamics Simulations

作者: Anastasios I. Skoulidas , David S. Sholl

DOI: 10.1021/JP051771Y

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摘要: … about molecular diffusion rates in MOFs. We have used equilibrium molecular dynamics (MD… Our results greatly expand the range of MOFs for which data describing molecular diffusion …

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