Molecular Simulation Studies of the Diffusion of Methane, Ethane, Propane, and Propylene in ZIF-8
作者： Panagiotis Krokidas , Marcelo Castier , Salvador Moncho , Edward Brothers , Ioannis G. Economou
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摘要: ZIF-8 is a strong candidate for propane/propylene separation, which regarded as one of the most industrially demanding. Molecular simulation this separation must account flexibility structure, enables adsorption and diffusion molecules with kinetic diameter larger than apertures pores. Moreover, requires modeling subtle changes since sieving effect upon mixture depends on very small differences between propane propylene molecular sizes (∼0.2 A). In work, new force-field structure has been developed from DFT calculations in simplified structures. The parameter set reproduces structural properties good agreement experimental measurements reported literature. dynamics simulations Widom test particle insertion method were then employed calculation diffusivities, activation energies propylene. results are ag...
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