CAREER: Self-Assembly and Structure in Organic Mixtures

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Self-assembled intermolecular structure in organic liquid mixtures is of critical importance to a diverse array of applications, including liquid crystals, advanced electronics, and oil spill remediation. The lack of experimental information on the molecular organization of even simple organic mixtures inhibits the development of predictive models that can be used for rapid investigation of new self-assembly strategies. The goal of this CAREER project is to develop simulation methodologies that can predict the geometry of self-assembled structures in organic mixtures. The project will combine simulation and experimental methods spanning the atomistic to the macro scale to understand and predict fluid structure in organic mixtures. On the atomistic scale, liquid phase neutron diffraction and molecular simulations will provide experimentally consistent insight into the intermolecular structure of organic mixtures. A method called Structurally-Optimized Potential Refinement (SOPR) will be created that can reliably tune force field parameters and coarse-grained molecular geometry to ensure an accurate match to experimental measurements of structure. On the macro scale, the predictive capabilities of newly benchmarked atomistic and coarse-grained simulations will be compared to and informed by continuum properties. The education goals of this CAREER project are integrated with the proposed research to support graduate and undergraduate student mentoring and course development. A distance learning and mentoring platform will also be developed and used in outreach activities targeting under-served rural and Native American communities to promote STEM outreach and education in K-12 students.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.