[20a-W323-1~12] 12.6 Nanobiotechnology

△ [20a-W323-6] Multiscale Simulation of Macromolecules based on FMO calculations

〇Koji Okuwaki¹, Shutaro Kawada¹, Yuji Mochizuki^1,2, Kosuke Ohata³, Taku Ozawa³ (1.Rikkyo Univ., 2.Univ. Tokyo, IIS., 3.JSOL)

Keywords:fragment molecular orbital,chi parameter,ion exchange membrane

The set of χ parameters concerning miscibility behaviors of binary mixtures was evaluated using the pairwise interaction energies through the fragment molecular orbital calculations. The resulted upper critical solution temperatures were consistent with experimental data reasonably. As a demonstrative example, DPD simulations were performed for ion exchange membrane systems of Nafion and PEEK.