Methods and Applications of Computational Polymer Field Theory

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TECHNICAL SUMMARYThis award supports theoretical and computational research and education to develop simulation methods for polymers, complex fluids, and soft materials beyond mean field theory. This research builds on the recent development of the field-theoretic-simulation method by the PI and co-workers. In this project, the PI aims to make fundamental, transformative breakthroughs in understanding and methodology that will enable field-theoretic-simulation studies of entirely new classes of polymers and soft materials. Specific thrusts of the project include:1. Systematic coarse-graining methods. Methods will be developed for coarse graining polymer field theories in conjunction with field-theoretic simulations. Force matching techniques from the protein modeling community will be integrated with numerical renormalization group methods to accurately parameterize field theory models of soft materials on successively coarser computational grids. This methodology will enable simulation studies of diverse families of nano- and meso-structured polymeric fluids on unprecedented length scales.2. Coherent states formalism. A new 'coherent states' representation of polymer field theory models will be investigated as a framework for numerical simulations. The coherent states approach utilizes stochastic fields that resemble forward and backward polymer propagators. Among other potential advantages, the proposed framework has a less complex analytic structure that could facilitate numerical coarse-graining.3. Computational framework for nucleation studies. The PI aims to integrate field-theoretic simulations, coarse-graining techniques, and newly developed minimum energy path methods to estimate kinetic barriers and rates of phase transformations in nanostructured soft materials. The work will go beyond traditional mean-field approaches and thus allows the treatment of fluctuation mediated transitions. Relevant applications include the estimation of defect annealing rates in directed self-assembly approaches to microelectronics patterning with block copolymers.This award supports graduate and post-doctoral training in theoretical and computational polymer science. A particular focus will be to expose students and post-docs with classical physics training to broader soft materials and polymer science disciplines through a close coupling with experimental groups at UCSB in chemical engineering, materials, and chemistry. The fundamental understanding gained through this project will be further leveraged through the Complex Fluids Design Consortium, an industry-national lab-academic partnership that is addressing the computational design of commercial polymer and complex fluid formulations.NONTECHNICAL SUMMARYThis award supports theoretical and computational research and education to develop computer simulation methods to study materials composed of polymers which are long chain-like molecules. Some examples include DNA and the fundamental building blocks of plastics. The simulation technique is complementary to methods that aim to directly simulate the interacting polymers and their motions. The PI?s research includes the application of these computer simulation methods to the design of new materials based on polymers, for example plastics and materials composed of small organic or inorganic particles in a matrix composed of polymers. Advanced computer simulation methods for polymers offer the potential to better utilize the tendency of polymers to assemble themselves into intricate and complex structures at the microscopic level to make microelectronics, sensors, solar energy converters, and other devices.This award supports graduate and post-doctoral training in theoretical and computational polymer science. A particular focus will be to expose students and post-docs with classical physics training to broader soft materials and polymer science disciplines through a close coupling with experimental groups at UCSB in chemical engineering, materials, and chemistry. The fundamental understanding gained through this project will be further leveraged through the Complex Fluids Design Consortium, an industry-national lab-academic partnership that is addressing the computational design of commercial polymer and complex fluid formulations.