Prof. Susumu Fujiwara
Kyoto Institute of Technology
Molecular Dynamics Simulations of Structure Formation in Soft Matter Systems
The structure formation of soft matter systems such as polymer crystallization and self-assembly of amphiphilic molecules has been extensively studied. Polymeric materials have various mechanical and thermodynamical properties since polymer chains show diverse static and dynamical structures. The self-assembly phenomena of amphiphilic molecules, such as lipids and surfactants, in a solution are of great significance in many biological and industrial processes. With a view to investigating the structure formation in soft matter systems at the molecular level, we have carried out the molecular dynamics simulations of several soft matter systems: (i) an isolated single polymer chain, (ii) isolated short chain molecules, (iii) a single polymer chain in a solution, and (iv) amphiphilic molecules in a solution. From the detailed analyses of the structure formation processes in soft matter systems, two characteristic features, the stepwise energy relaxation and the dynamic coexistence, are clarified as those common to the nonequilibrium dynamics both in polymeric systems and in amphiphilic systems. We believe that these two findings will provide a clue to the research on the universality of nonequilibrium dynamics.