CAREER: Modeling Matter and Improving Aqueous Transfer Processes with Molecular Distributions

Oklahoma State University, Stillwater OK

Investigators

Abstract

Christopher Joseph Fennell of Oklahoma State University is supported by an award jointly funded by the Chemical Theory, Models and Computational Methods program in the Division of Chemistry and the Established Program to Stimulate Competitive Research (EPSCoR). Dr. Fennel and coworkers are developing new methods and resources for the computational representation of molecules and their environments. Molecular simulations provide an atomic-level view and unprecedented insight into why chemical systems act as they do. To be successful, the simulations require computational models that accurately depict reality. Dr. Fennell develops such physically accurate and computationally-efficient models. Dr. Fennel and his research group are investigating a new approach for modeling matter using molecular distributions. Molecular distribution models encode how molecules change in response to their unique local environments. These models offer a dramatic reduction in computational cost over more mathematically complex approaches. This project includes an innovative education effort which is closely integrated with the research activities. The outreach brings new understanding of molecular systems to children, students, and the general public. Dr. Fennell's Molecular World Building program uses molecular modeling, virtual reality, and 3D printing and laser cutting to craft interactive chemical experiences that are accessible to novice learners aged 7 through 70+ years old. This work provides unique training opportunities for undergraduate and graduate students and reaches the public by way of focused on-site summer camp sessions, portable hands-on activities for external venues, and broadly accessible internet resources that convey structure, interactions, and diversity in molecular systems. Molecular modeling is a rapidly growing area of science that can provide an atomic-level view and unprecedented insight into the driving forces in chemical systems. This growth is critically dependent on the development of models and techniques that are able to accurately capture microscopic molecular behavior and properties. Dr. Fennel and his research group work to advance the field of classical molecular modeling by developing a new approach for modeling matter using molecular distributions. Molecular Distribution Modeling uses sets of simple functions to develop ideal liquid mixtures that encode how molecules change in response to their local environments. Molecular distribution liquids do this without the direct need for more complex and computationally expensive polarizable and quantum mechanical considerations, leading to over 500x performance gains over costly polarizable methods. These models are straightforward to develop, extend directly from recently popularized techniques for improving classical molecular force fields, and inherit all the computational benefits of classical molecular simulations. Finally, Dr. Fennel is building and extending synergistic education activity modules and experiences for his Molecular World Building program that can translate into university chemistry courses and impact external science instructors. 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.