G. von Laszewski, B. Ruscic, P. Wagstrom, S. Krishnan, K. Amin, S. Nijsure, S. Bittner, R. Pinzon, J. C. Hewson, M. L. Morton, M. Minkoff, A. Wagner, "A Grid Service-Based Active Thermochemical Table Framework," Preprint ANL/MCS-P972-0702, July 2002. [pdf]
In this paper we report our work on the integration of existing scientific applications using Grid Services. We describe a general architecture that provides access to these applications via Web services-based application factories. Furthermore, we demonstrate how such services can interact with each other. These interactions enable a level of integration that assists the scientific application architect in leveraging applications running in heterogeneous runtime environments. Our architecture is implemented by using existing infrastructures and middleware, such as Web services, the Globus Toolkit, and the Java CoG Kit. We test our architecture on a thermochemistry application that provides a number of requirements, such as batch processing, interactive and collaborative steering, use of multiple platforms, visualization through large displays, and access via a portal framework. Besides the innovative use of the Grid and Web services, we have also provided a novel algorithmic contribution to scientific disciplines that use thermochemical tables. Specifically, we modified the original approach to constructing thermochemical tables to include an iterative process of refinement leading to increased accuracy; we are now implementing this approach. We have designed a portal for accessing the set of services provided, which include the display of network dependencies between the reactions a chemist may be interested in and interactive querying of associated species data.