Many soft materials show self-assembly structure such as microphase separation of block copolymer, micelle structure of surfactant, liquid crystalline and crystalline structures, and such structures play important roles in the function and properties of materials. Those higher order structures are much larger than single molecular structure, and fine atomistic simulations are not practical in the sense of computational power. Thus, the multiscale simulation including fine atomistic simulation and coarse-grained model is necessary for applying the computational simulation to soft material design. There are many coarse-grained models, and they are based on different physical background. Multiphysics simulation, combining coarse-grained model of different physical background is also necessary. This article introduces basic approaches of coarse-grained simulation tools for soft materials, OCTA, and examples the application. Recently, in addition to the computational simulation, the application of AI for material designs is getting widely used. We also introduce an example of the combination of AI and multiscale / multiphysics simulation.
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