Non-equilibrium molecular dynamics (NEMD) simulations were developed to study the transport of pure CO2 and the mixture of CO2/CH4, driven by the chemical potential gradient, through two classes of nanopore materials: zeolite and metal-organic framework (MOF). Two zeolites of MFI and LTA and a MOF of Cu-BTC were chosen in this work. The zeolites and MOF were treated as rigid frameworks, and their effective interactions, which were defined by cutoff distance among the framework and gas molecules, were calculated and recorded by spatial-grid. In NEMD simulation, the method of dual control volume grand canonical molecular dynamics (DCV-GCMD) was employed. The contribution of rotational motion to the transport in the nanopore was analyzed with the simulation of pure CO2. The separation selectivities of CO2/CH4 mixture were compared among the frameworks of the two zeolites and the MOF of Cu-BTC. 

Non-equilibrium molecular dynamics simulation study of the transport of pure CO2 and CO2/CH4 mixture through nanopore the framework of zeolites (MFI and LTA) and metal-organic frameworks (Cu-BTC)

239th National Meeting (2010)

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