Workshop on Opportunities in Theoretical and Computational Polymeric Materials and Soft Matter

University Of California-Santa Barbara, Santa Barbara CA

Investigators

Abstract

SUMMARY Modeling realistic polymeric and soft matter systems requires coverage of time intervals from nanoseconds to seconds or minutes. Even with modern supercomputers, such a wide dynamic range can only be achieved by performing multi-scale modeling that couples atomistic molecular simulations with coarse-grained or field-based simulations in a self-consistent manner. Advances in theory, modeling, computation, and data-mining are beginning to offer a foundation for the rational design of soft matter and polymers, and their assemblies at nanometer to macroscopic scales. Many challenges remain in interfacing disparate methods appropriate at different scales and in managing the massive data sets arising from tandem use of multi-scale simulations and high-throughput experimentation, including the establishment of standards for data collection, data mining and analysis, and storage. This award support provides support for a workshop to be held at the University of California, Santa Barbara (UCSB) on the topic of opportunities and challenges for theory and simulation related to the first-principles design of polymers and soft materials. A diverse group of participants will be drawn broadly from academic physics, chemistry, and materials engineering disciplines, along with representatives from synergistic fields such as biology and applied mathematics. Approximately 10% of the proposed participants are from outside the US and several are employed by or have experience in industry. The workshop will be held Sunday, October 20 through Tuesday, October 22, 2013. The workshop aims to (i) identify the major theoretical and computational challenges relating to the first-principles design of broad classes of soft materials and polymers; (ii) identify the missing tools/methods necessary to address these challenges and the steps required to develop the methods; (iii) construct a vision for how theory, computation, and experiment can interact synergistically to discover new materials; and (iv) elaborate the theoretical advances and cyber infrastructure needed to enable more effective synergistic interaction. The workshop will include the identification of opportunities that lie at the interfaces with other fields, such as biology, energy production, storage and conversion, and water purification and reuse; the identification of materials design problems of importance to industry and methods for strengthening academe-industry-national lab partnerships; and strategies for educating the next generation of scientists to be trained to work effectively at this scientific frontier. A report will summarize the workshop and be disseminated to the broader community.