GOALI: A Quantum Mechanics Based Method for Properties Predictions and Product Improvements Using Molecular Design

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This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5). The research proposal is supported in part through the funds from the Grant Opportunities for Academic Liaison with Industry (GOALI) program for cooperative research between the research group of Professor Stanley I. Sandler of the Department of Chemical Engineering at the University of Delaware and Drs. Steven Lustig and Michael Crawford at the Experimental Station of the DuPont Company in Wilmington Delaware. The project will have long term energy and environmental impact. It involves simulation/modeling and comparisons with experimentation.The thermodynamics research will focus on improvements to the recent quantum mechanics based physical and chemical properties prediction method, COSMO-SAC, developed at the University of Delaware, and its combination with a molecular design methodology developed by Steven Lustig at DuPont to areas of both scientific and industrial interest. There are three specific, but related areas of research in this proposal are improvement of the basic COSMO-SAC model to better represent London dispersion interactions, and then reparameterization of the model using databases available at the University of Delaware and at the DuPont Company; an experimental test of a fundamental assumption of the COSMO-SAC and related models of the independence of the solute molecular conformation on the solvent in which it is located using Raman spectroscopy at the DuPont Company; and combination of the proposed refinements with the COSMOdesign methodology to develop a self contained tool that can be used to design molecules to achieve certain performance goals. Intellectual Merit There are three features of this proposal of original and distinct intellectual merit. The first is the combination of a quantum mechanics based approach to predicting the thermodynamic properties in a novel manner with an artificial intelligence based method to choose fluids and mixtures to meet specifications for the optimal design of a product or process. Second is the further development of this quantum based method by a significant improvement in the way dispersion and hydrogen bonding energies are treated based on better physiochemical theory and descriptions. Finally, while the solution effects on conformations of molecules is known to be important, for example, in the coiling and uncoiling or polymers and folding and unfolding (denaturation) of proteins, this effect is largely ignored in the description of smaller molecules. The PIs will examine the importance of changes in molecular conformation experimentally in this research, and then incorporate this information into thermodynamic properties model. Broader Impacts The most important impact of the research proposed is the development of a publically-available, completely new design tool for chemists and engineers to use in reverse engineering of a product or solvent, and especially those with environmentally acceptability. That is, once a desired set of properties for a product or solvent have been specified, the result of the proposed research will allow pure fluids or mixtures to be identified that have these properties, even if there are no experimental data or the substance(s)has not yet even been synthesized. One such example is ionic liquids, of which there are many possible based on different choices of anion and cation, while only a few have been synthesized. Another would be in choosing a new refrigerant or refrigerant to meet energy efficient or environmental standards. Still other applications of the method include using the quantum mechanical based theory to selective binding of substances to electronic and biological substrates; estimating toxicity; and to the design of pharmaceutical and other biologics with desired drug formulation and/or delivery properties. In addition to the scientific and engineering impact of the research, at least one Ph.D. and one postdoctoral associate will receive training under the proposed grant, thereby increasing the U.S. pool of trained professionals. Also, through the RISE program of the University of Delaware, we will involve undergraduate students from underrepresented minorities in the research.