| 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 | ||
| Oleg Starovoytov, Materials Science andEngineering, The University of Utah, 122 Central Campus Drive room 304, Salt Lake City, UT 84122, Oleg Borodin, Materials Science and Engineering, University of Utah, 122 S. Central Campus Dr. Rm 304, Salt Lake City, UT 84112, Dmitry Bedrov, Materials Science & Engineering, University of Utah, 122 S. Central Campus Dr., Rm 304, Salt Lake City, UT 84112 and Grant D. Smith, University of Utah, 122 S. Central Campus Dr., Rm 304, Salt Lake City, UT 84112 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. Extended Abstract Status: Not Uploaded | ||