The separation of organic compounds such as organic acids has been explored to obtain target products in food science, bio-science, energy and fuel studies, and many industrial processes. Instead of studying operation conditions via empirical “trial and error” due to the complexity of systems, molecular simulations have played important roles to provide atomistic/molecular level information that can ultimately aid the design of experiments. In this work, we employed ab-initio and molecular dynamic simulations to explore the separation of acidic mixtures using polymeric resin membranes. In particular, we considered the separation of acetate/butyrate and ferulate/coumarate mixtures in several resin membranes (PFC100, IRC86, PFA444 and IRA67/68). We applied density functional theory to evaluate the interaction energies between acid molecules and the functional groups in these resins. Using the symmetry-adapted perturbation theory, the interaction energies were decomposed into electrostatic, exchange, induction and dispersion terms to help understanding the controlling factor of acid-resin interactions. Columbic interaction is identified as the key factor that greatly influences the behavior of acids in these resins. We also employed molecular dynamic simulation to study the diffusion of the acidic molecules in the resin membranes when the acids exist along as well as in the acidic mixtures. Here we considered the effect of the concentration of acid, the temperature of system and the applied external electric field on the diffusion of acids in the separation processes. This work provides molecular-level insight into the separation process of acidic mixtures using resin membranes and might guide the design of experiments for organic acid separations.<br/>

Molecular-level investigation of the separation of organic acids using resin membrane

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.