Collaborative Research CDI-Type II: Hierarchical Stochastic Algorithms for Materials Engineering.

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Non- Lead Proposal ID: CMMI - 0835548 PI: Vlachos, Dionisios G. (University of Delaware)Non- Lead Proposal ID: CMMI - 0835673 PI: Katsoulakis, Markos A. (University of Massachusetts Amherst)The central theme of the proposed research is development of a mathematical and computational framework that enables rational control and design of materials forming by self-assembly processes. The spontaneous character of self-assembly gives great promise for easy and cheap scale-up of devices for commercial use. However, it has eluded researchers how to reproducibly control and design such systems, a difficulty stemming from their inherent stochasticity and emergent behavior. The proposed framework is based on novel mathematical and computational tools that enable, for the first time, modeling of stochastic processes with sufficient accuracy over realistic length and time scales and systematic derivation of coarse-grained approximations used in simulations and control of self-assembly. The research tasks will bring together expertise of mathematicians and chemical engineers in an interdisciplinary and multi-institutional virtual environment using information technology for efficient data sharing, communication between participating groups and coordination of research tasks.Our work has the potential to provide a systematic approach to the development of rational protocols for experimentalists, enabling for the first time computational thinking-based fabrication of nanomaterials formed via hierarchical self-assembly in a cost-effective manner. The proposed framework crosses among multiple sciences and engineering fields of high economical interest, ranging from materials synthesis to biological systems to energy production. Emerging problems in areas of critical technological and societal impact demand a paradigm shift in education philosophy. The proposed research offers such an opportunity through the exchange of knowledge between applied mathematicians and chemical engineers. The PIs will actively pursue the recruitment of students from under-represented groups, both at the undergraduate and graduate levels.