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Jie Zheng, Department of Chemical and Biomolecular Engineering, University of Akron

Molecular Simulation Study of Transport and Adsorption of Liquids through Nanoporous Block Copolymers. Jie Zheng, Department of Chemical and Biomolecular Engineering, University of Akron.

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Jie Zheng, Department of Chemical and Biomolecular Engineering, University of Akron

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  1. Molecular Simulation Study of Transport and Adsorption of Liquids through Nanoporous Block Copolymers Jie Zheng, Department of Chemical and Biomolecular Engineering, University of Akron Objective: Understanding the relationship between molecular structure of amphiplilic copolymers and their interactions with liquids at the atomic level, which can provide valuable information for the rational design of block polymers for membrane separation. Approach:We examine the transport and adsorption behavior of pure and mixture of water and methanol through a polyethylene oxide (PEO)-polypropylene oxide (PPO) diblock polymer, by varying PEO-PPO ratio (0%, 30%, 50%, 70%, and 100%) and temperature using the grand canonical Monte Carlo and grand canonical molecular dynamics simulations. Accomplishments: • GCMC simulation results show that (i) methanol is preferentially adsorbed over water in the PEO-PPO polymer for a wide range of chemical potentials and temperatures, due to stronger dispersion interactions; (ii) the cooperative bonding mechanism results in the continuous pore filling of methanol in the PEO-PPO polymers, as compared to capillary condensation of water in the PEO-PPO polymers; (iii) the negative values of solvation force reflect the hydrophilic interactions of water and methanol with PEO dominated polymers, as compared to the positive values obtained in PPO dominated polymers.

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