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Calculating the permeability coefficients of mixed matrix membranes of polydimethylsiloxane and silicalite crystals to various ethanol-water solutions using molecular simulations.
Citation:
HARTEN, P. F. Calculating the permeability coefficients of mixed matrix membranes of polydimethylsiloxane and silicalite crystals to various ethanol-water solutions using molecular simulations. Presented at AIChE 2011 Annual Conference, Minneapolis, MN, October 18, 2011.
Impact/Purpose:
To inform EPA
Description:
The permeability coefficients of mixed matrix membranes of polydimethylsiloxane (PDMS) and silicalite crystal are taken as the sum of the permeability coefficients of membrane components each weighted by their associated mass fraction. The permeability coefficient of a membrane component can be expressed as the product of an absorption coefficient and a diffusion coefficient. Absorption coefficients are calculated using Grand Canonical Monte Carlo (GCMC) simulations, but are done with respect to the initial alcohol-water mixtures to which the membrane is exposed. In contrast, the diffusion coefficients are calculated using molecular dynamics, but are done with respect to the alcohol-water mixtures absorbed by the membrane. The results of these calculations are compared with available experimental data.