Science Inventory

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.

Record Details:

Record Type: DOCUMENT (PRESENTATION/ABSTRACT)
Product Published Date: 10/18/2011
Record Last Revised: 12/08/2011
OMB Category: Other
Record ID: 239688

Organization:

U.S. ENVIRONMENTAL PROTECTION AGENCY

OFFICE OF RESEARCH AND DEVELOPMENT

NATIONAL RISK MANAGEMENT RESEARCH LABORATORY

SUSTAINABLE TECHNOLOGY DIVISION

CLEAN PROCESSES BRANCH