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Determine the permeability of an amorphous mixture of polydimethylsiloxane and dealuminated zeolite ZSM-5 to various ethanol-water solutions using molecular simulations.
Citation:
HARTEN, P. F., J. Fried, AND L. M. VANE. Determine the permeability of an amorphous mixture of polydimethylsiloxane and dealuminated zeolite ZSM-5 to various ethanol-water solutions using molecular simulations. Presented at AIChE 2010 Annual Conference, Salt Lake City, UT, November 07, 2010.
Impact/Purpose:
To inform the public.
Description:
An amorphous mixture of PDMS and multi-cellular fragments of ZSM-5 is brought together to approximate the properties of a mixed matrix membrane of PDMS with ZSM-5. The permeability coefficient of the amorphous mixture for pure water is the product of the diffusion coefficient of water and the solubility coefficient of water in the amorphous mixture. The diffusion coefficient is generated using molecular dynamics and the solubility coefficient is constructed using GCMC simulations. Likewise, similar simulations are done to determine the permeability coefficient for pure ethanol. The challenge of this paper then is to determine permeability coefficients when the amorphous mixture is exposed to mixed ethanol-water solutions. The results of these simulations are compared with available experimental data.