ITR: Development of a SimulationTool to Model the Complex Dynamics in Reacting Monomer/Polymer Mixtures

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This award was made on a 'small' category proposal submitted in response to the ITR solicitation, NSF-02-168. It supports computational research and education in the area of polymer physics. The aim of the research is to develop a theoretical model that captures the structural evolution of a complex ternary A/B/C fluid mixture, where incompatible components A and B undergo a reversible chemical reaction to form a growing polymer chain, C, which in turn phase segregates from the parent species. The model will be based on a modified Flory-Huggins free energy for the ternary mixture. A kinetic rate equation will be included in the model for the degree of polymerization. Flows will be imposed and the effect of processing conditions on the reaction will be determined. This computational model is relevant to actual experimental systems. So it is also technologically relevant to optimizing the design and implementation of an important class of polymerization processes, namely, interfacial polymerization, where polymers are formed at the interfaces between A and B. This project integrates research and education and has the potential to enhance the efficiency of polymer production. Simulation tool codes will be made available to the broader materials research community. Using these simulations, researchers may be able to control or tailor the properties of the system. These simulation tools may reduce the lag time between concept and implementation and facilitate the design of efficient manufacturing processes for a broad class of polymeric materials. The simulations can also be implemented as an integral part of both undergraduate and graduate level classes. At the undergraduate level, these computer experiments would be supplemented by physical experiments that students perform as part of a laboratory course in polymer science. This approach can help train a generation of scientists to view simulation and experiment as complementary tools that can be used hand-in-hand to solve challenging problems. At the graduate level, the simulation tools provide an exciting and innovative means of introducing theoretical models of phase separation, hydrodynamic interactions, and polymerization kinetics. %%%This award was made on a 'small' category proposal submitted in response to the ITR solicitation, NSF-02-168. It supports computational research to develop a simulation tool that enables scientists, engineers and students to: o Model reacting monomer mixtures where hydrodynamic interactions, polymerization processes, phase separation and imposed flows are simultaneously affecting the complex structure and kinetic behavior of the system o Design more efficient manufacturing processes for fabricating technologically important materials o Understand how computer modeling can be integrated with physical experiments to solve scientific problems. This project integrates research and education and has the potential to enhance the efficiency of polymer production. Simulation tool codes will be made available to the broader materials research community. Using these simulations, researchers may be able to control or tailor the properties of the system. These simulation tools may reduce the lag time between concept and implementation and facilitate the design of efficient manufacturing processes for a broad class of polymeric materials. The simulations can also be implemented as an integral part of both undergraduate and graduate level classes. At the undergraduate level, these computer experiments would be supplemented by physical experiments that students perform as part of a laboratory course in polymer science. This approach can help train a generation of scientists to view simulation and experiment as complementary tools that can be used hand-in-hand to solve challenging problems. At the graduate level, the simulation tools provide an exciting and innovative means of introducing theoretical models of phase separation, hydrodynamic interactions, and polymerization kinetics. ***