Towards a Grid Enabled System for Multicomponent Materials Design

We are developing a portal for multicomponent materi-als design using grid-enabled large-scale simulations. In this paper, we report on our services based application ar-chitecture which allows integration of simulation software with grid services to provide a web-based computational laboratory for the modeling of Al-Cu-Mg-Si alloys. We ex-amine user requirements and describe the design of our framework. Our architecture is implemented using exist-ing middleware such as the Globus and Java CoG toolk-its. An interesting feature of our design is the separa-tion of the high-level specification of the materials mod-eling system from the implementation through the use a markup language such as XML. We use markup languages with domain-specific extensions to specify (in architecture-independent form) rules and constraints that allow mean-ingful composition of simulation tasks and experimentally determined material properties. In addition, we use them to specify application code interfaces so that our simula-tion server can be dynamically reconfigured to include new software and constraints.