Development of a Polarizable Force Field for Molecular Dynamics Simulations of Poly (Ethylene Oxide) in Aqueous Solution. 2011

Oleg N Starovoytov, and Oleg Borodin, and Dmitry Bedrov, and Grant D Smith
Department of Materials Science and Engineering, University of Utah , 122 S. Campus Drive, Salt Lake City, Utah 84112, United States.

We have developed a quantum chemistry-based polarizable potential for poly(ethylene oxide) (PEO) in aqueous solution based on the APPLE&P polarizable ether and the SWM4-DP polarizable water models. Ether-water interactions were parametrized to reproduce the binding energy of water with 1,2-dimethoxyethane (DME) determined from high-level quantum chemistry calculations. Simulations of DME-water and PEO-water solutions at room temperature using the new polarizable potentials yielded thermodynamic properties in good agreement with experimental results. The predicted miscibility of PEO and water as a function of the temperature was found to be strongly correlated with the predicted free energy of solvation of DME. The developed nonbonded force field parameters were found to be transferrable to poly(propylene oxide) (PPO), as confirmed by capturing, at least qualitatively, the miscibility of PPO in water as a function of the molecular weight.

UI MeSH Term Description Entries

Related Publications

Oleg N Starovoytov, and Oleg Borodin, and Dmitry Bedrov, and Grant D Smith
August 2009, The journal of physical chemistry. B,
Oleg N Starovoytov, and Oleg Borodin, and Dmitry Bedrov, and Grant D Smith
July 2023, Journal of chemical theory and computation,
Oleg N Starovoytov, and Oleg Borodin, and Dmitry Bedrov, and Grant D Smith
February 2023, Journal of chemical theory and computation,
Oleg N Starovoytov, and Oleg Borodin, and Dmitry Bedrov, and Grant D Smith
August 2012, The journal of physical chemistry. B,
Oleg N Starovoytov, and Oleg Borodin, and Dmitry Bedrov, and Grant D Smith
December 2017, Molecules (Basel, Switzerland),
Oleg N Starovoytov, and Oleg Borodin, and Dmitry Bedrov, and Grant D Smith
August 2019, The journal of physical chemistry. B,
Oleg N Starovoytov, and Oleg Borodin, and Dmitry Bedrov, and Grant D Smith
May 2013, The Journal of chemical physics,
Oleg N Starovoytov, and Oleg Borodin, and Dmitry Bedrov, and Grant D Smith
September 2017, Journal of chemical theory and computation,
Oleg N Starovoytov, and Oleg Borodin, and Dmitry Bedrov, and Grant D Smith
June 2022, Journal of chemical theory and computation,
Oleg N Starovoytov, and Oleg Borodin, and Dmitry Bedrov, and Grant D Smith
May 2006, Journal of chemical theory and computation,
Copied contents to your clipboard!