From nanoscale simulation to process engineering: Building a network for understanding polymer dynamics

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CBET - 0742679Brian Edwards, University of Tennessee KnoxvilleEngineering of systems or processes, in which the properties of the final product depend on phenomena that occur at different length and time scales, has emerged as a grand challenge for research aimed at the development of high performance materials. Polymer and polymer matrix composite industries account for 15% of the manufacturing segment of the Gross Domestic Product and can greatly benefit from multiscale computational models integrating information from the molecular, mesoscopic, and continuum length scales. To date, such models have been based on macroscopic conservation laws incapable of accurately predicting the necessary structure-property-performance relationships. This research will initiate and catalyze this much-needed multiscale process model transformation to a computer-based product development through the establishment of a prototype virtual engineering organization for facilitation of collaborations between domestic and international partners. This will lead to rapid new discoveries and the virtually instantaneous dissemination of new developments in this field. The intellectual merits of the virtual organization is the development of a prototype network of international collaborators, connected virtually through a primary server/distribution site dedicated to the project. This site will serve as a hub for passing simulation codes and simulation/experimental data, visualization of data intensive systems, ensuring compatibility of codes and software among various platforms, and allow for a pooling of computational resources at the allied institutions for shared usage. It will create and disseminate multiscale engineering tools to enrich engineering curricula and to aid industrial process engineers. In the broader impacts context, such an organization can resolve and test management and organizational structures, cyber-infrastructure effectiveness, and middleware application/development for full implementation and replication in other areas of engineering practice. Prototype virtual organizations can thus have a profound effect on the future direction, structure, and the strategic implementation of universally accessible large-scale virtual engineering networks.