Molecular dynamics simulations of Poly (Ethylene Oxide) and Poly (Propylene Oxide) Aqueous Solutions as a function of temperature.

POSTER

Abstract

Molecular dynamic (MD) simulations of aqueous solutions of poly (ethylene oxide) (PEO) and poly (propylene oxide) (PPO) have been performed using polarizable and non-polarizable force fields. Systematic investigation of thermodynamic and structural properties in PEO/water, PPO/water and PEO/PPO/water solutions as a function of temperature have been conducted and compared with available experiments. Our investigation indicate that polarizable force fields perform better in capturing saddle changes in structural and thermodynamic properties of these solution as a function of temperature and therefore represent a better basis for parameterization of temperature-dependent coarse-grained implicit solvent models.

Authors

  • Oleg Starovoytov

    Department of Materials Science and Engineering, University of Utah

  • Dmitry Bedrov

    Department of Materials Science \& Engineering, University of Utah, University of Utah, Department of Materials Science and Engineering, University of Utah

  • Oleg Borodin

    Department of Materials Science and Engineering, University of Utah

  • Grant Smith

    Dept. of Materials Sci. \& Eng., University of Utah, University of Utah, Department of Materials Science and Engineering, University of Utah