FMO法の相互作用情報を用いた相分離シミュレーションとの連携

抄録

Recent efforts have focused on utilizing molecular interaction data from FMO calculations for phase separation simulations in materials design. Accurate prediction of phase separation, which is closely related to molecular affinity, has long been a challenge due to difficulties in calculating accurate interaction parameters. We have developed a framework for estimating effective interaction parameters between coarse-grained components using FMO calculations. In addition, a simulation scheme called FMO-DPD, which applies these parameters to dissipative particle dynamics (DPD) simulations, has demonstrated its effectiveness in various systems. These developments are discussed in this paper.