Multi-scale Simulation of Condensed-phase Reacting Systems ? Developing Coarse-Graining Theory and Reconstruction Method of Large-scale Atomic Data ?

Research Project Outline

Multi-scale simulation of condensed-phase reacting systems is realized to coarse-grain and reconstruct the atomic data obtained by ab initio molecular dynamics (MD) simulations for solutions, surfaces and biopolymers. We study (i) coarse-graining techniques and coarse-graining evolution equations, (ii) reconstruction methods of nonequilibrium states via the maximum entropy principle, and (iii) QM/MM interface connecting molecular orbital theory and MD method, and apply them to specific cases to establish the basis for practical uses of the multi-scale simulation of condensed-phase reacting systems.

Related Links

• Laboratory Website: http://www.ncube.human.nagoya-u.ac.jp/en/index.html