Materials design by the use of computer is expected due to the recent progress of high-performance computing. The success of such design will rely on the integration of various elements of computational technology such as simulation, knowledge information processing, the human interface, and a database into a practical system. In the past, various elements of computational technology, such as simulation and knowledge information processing, were researched individually. However, the integration of these technologies has not yet been established.
This paper describes the conceptual design of a virtual experiment system that consists of the integration of various elements of technology. The system is computer-based and the components include a numerical simulation sub-system, a database, a database management software, and a visualization sub-system. The database and numerical simulation sub-system will work co-operatively to provide the best possible quality of information. This information is an estimation of materials properties, character, and function and will allow the discovery and understanding of new materials.
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