Prediction of sorption behavior of aroma compounds into PDMS membrane in pervaporation process using molecular dynamic simulation
Paper ID : 1115-MST2015-FULL
Gholamreza Pazuki
Amirkabir University of Technology (Tehran Polytechnic)
In the present work, the molecular dynamic (MD) simulation and Flory-Huggins theory were employed to predict the sorption of aroma compounds from their aqueous solution in to the polydimethylsiloxane (PDMS) membrane. For this purpose, the solvent/solvent and solvent/polymer Flory-Huggins interaction parameters were determined by the MD using the COMPASS force field and the cohesive energy density for isopentyl acetate/3-methyl butanal/water/PDMS system. Then the sorption of isopentyl acetate, 3-methyl butanal and water into the PDMS membrane was estimated using the Flory-Huggins model by assuming thermodynamic equilibrium at the interface between the feed and the polymeric membrane phases. The predicted sorption values were compared with the sorption values of aroma compounds and water which determined by the sorption experiments at various temperatures in the range of 303-333 K. the results indicated a good agreement between the predicted and experimental sorption values. It was found that the MD simulation is a useful technique for estimation of the sorption step as one of the main step in the mass transport through the pervaporation process.
Sorption; Molecular dynamic (MD) simulation; Flory-Huggins model; Aroma compounds; PDMS membrane
Status : Paper Accepted (Oral Presentation)