(231au) Molecular Simulation Study of Diffusion of Alcohol-Water Mixture in Polyacrylate Membranes

Development of cost-effective techniques for the separation of dilute alcohol-water mixtures is a significant technical challenge in the effort for the large scale deployment of biofuels.  In this regard, pervaporation offers a promising alternative to the conventional distillation based separation processes.  The solubility and diffusivity of the mixture components play a key role in governing the performance of these pervaporation membranes.  In this work, molecular simulation techniques are used to study the effectiveness of cross-linked polyacrylate membranes for the separation of butanol from butanol-water mixture by the process of pervaporation. 

The atomistically detailed models of cross-linked polymer membrane were created using the simulated annealing polymerization technique.  These models are validated by studying their volume-temperature behavior. Results will be presented for the diffusion of alcohol and water molecules in these membranes.  The effect of the chemical composition (e.g. degree of hydrophobicity of the components) of the membrane on its separation efficiency will be discussed.