A decision support grid for integrated molecular solvent design and chemical process selection

Abstract

The process engineering domain makes an interesting application area for grid technologies as problem solving generally involves multiple software and data resources and heavy computations. There are numerous computationally demanding applications that can benefit from grid computing such as molecular simulations and large-scale optimizations. We report on a prototype grid for integrated process and molecular design to demonstrate the potential of grids in the process-engineering arena. The prototype integrates in-house solvent and process design tools with external distributed computation and storage resources as well as web-databases and computer networks. A middleware architecture is proposed in the form of a problem-solving environment as a means of interfacing the heterogeneous grid components. The grid operations and functionalities are exposed to the user through a prototype web-portal that enables the seamless access and utilization of the available resources. The developed prototype is illustrated with an application case.