Presentation Information

9:15 AM - 9:30 AM JST(12:15 AM - 12:30 AM UTC)

[10a-C213-2]Extension of FMO-Based Coarse-Grained Interparticle Parameter Estimation to Polymer Systems and Its Application to PEG Systems

〇Koji Okuwaki^1,2, Takeshi Baba³, Hideo Doi¹, Taku Ozawa², Yuji Mochizuki^1,4 (1.Rikkyo Univ., 2.JSOL Corp., 3.Toray Industries, Inc., 4.Univ. Tokyo)

Keywords:

Phase separation,Fragment molecular orbital,PEG

In the field of nanobiotechnology, coarse-grained simulations that describe self-assembly and interfacial formation are important for controlling material functions, and accurate estimation of χ parameters representing interparticle interactions remains a key challenge. In this study, we extended an FMO-based χ parameter estimation method to many-body configurations containing oligomers and applied it to PEG–water systems. FMO calculations were performed for associated structures generated by MD simulations, and the effectiveness of the parameter estimation method was examined in terms of its ability to reflect many-body hydration and hydrogen-bonding interactions.

Back to Session information