Using Computer Simulations to Select Simulants for Capture of Chemical Warfare Agents in Nanoporous Materials.
作者： Mayank Agrawal , David Sholl , Dorina F Sava Gallis , Jeffery A Greathouse
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摘要: ObjectivesPrediction of adsorption and diffusion properties of CWAs and simulants in a library of thousands of MOFs using molecular simulations
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