(469g) New Polarizable Fore Field Potential Has Been Developed To Depict The Behavior Of Poly (Ethylene Oxide) (Peo)/water And Poly (Propylene Oxide) (Ppo)/water Aqueous Solutions | AIChE

(469g) New Polarizable Fore Field Potential Has Been Developed To Depict The Behavior Of Poly (Ethylene Oxide) (Peo)/water And Poly (Propylene Oxide) (Ppo)/water Aqueous Solutions

Authors 

Starovoytov, O. - Presenter, The University of Utah
Borodin, O. - Presenter, University of Utah
Smith, G. D. - Presenter, University of Utah


New polarizable force field potential has been developed to depict the interaction behavior of poly (ethylene oxide) (PEO)/water and poly (propylene oxide) PPO/water aqueous solutions. Good agreement of non-bonded dispersion and repulsion parameters with quantum chemistry data has been reached. Molecular dynamic calculations of 1,2-dymethoxyethane (DME) have been performed utilizing newly developed polarizable force field which yielded accurate thermodynamic and structural properties as a function of concentration and temperature. Our investigation indicated that polarizable force field performs better in describing of structural and thermodynamic properties for these solutions as a function of temperature and therefore represents a better basis for parameterization of temperature-dependent coarse-grained implicit solvent models.