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We are developing a portal for multicomponent materials design using Grid-enabled large-scale simulations. In this paper we report on our services based application architecture 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 examine user requirements and describe the design of our framework. Our architecture is implemented using existing middleware such as the Globus and Java CoG toolkits. An interesting feature of our design is the separation of the high-level specification of the materials modeling system from the implementation through the use of 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 meaningful composition of simulation tasks and experimentally determined material properties. In addition, we use them to specify application code interfaces so that our simulation server can be dynamically reconfigured to include new software and constraints.