Virtual Experiments Platform for Materials Design and Modeling

Nobutaka Nishikawa

Nobutaka Nishikawa, Masanori Miyama, Science and Technology, Mizuho Information & Research Institute, Inc., Japan , and Shuichi Iwata, Graduate School of Frontier Sciences, The University of Tokyo, Japan

 

Current status of our virtual experiments platform is reported. On this platform, various components of computational materials science and engineering technologies are synthetically integrated, such as simulation, database, data analysis and visualization. A special feature of this platform is the realization of an integration method to control and to operate various components of computational technology. In this integration method, all computational modules for materials modeling are automatically linked for materials design along a predefined design scenario.

Recent progresses in high performance computing and networking give us huge possibilities for ad hoc integration of data and models, and sometimes for designing materials as a consequence of massive trial and errors. Many components are expected to be developed for materials design such as simulation models, databases, knowledge management and visualization.

One of the difficulties along the computational modules is the fact that data and models are not prepared to form a continuous flow along each module in general.  In this paper, we would like to show this difficulty by using such examples as multi-scale modeling, which are followed by explanations on ad hoc tentative solutions to drive each design procedure.

Keywords: Materials Design, Materials Modeling, Simulation, Database