Nonequilibrium Molecular Dynamics: Theory, Simulations and Applications

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Rigoberto Hernandez of Georgia Institute of Technology is supported by an award from the Chemical Theory, Models and Computational Methods Program in the Chemistry Division to develop theoretical and simulation approaches that advance our fundamental understanding of suspensions of colloidal particles. A colloid is a solution containing particles ranging between one to one thousand nanometers, evenly distributed throughout the solution. Some examples from everyday life are blood, mayonnaise, soaps and gels. These particles interact at the coarser scale of colloid particle-colloid particle interactions and at the finer scale of molecular interactions. These interactions remain poorly understood with respect to their movement. The computational methods being developed through this work provide a new set of design tools for materials with desired colloidal properties. The research combines the development of appropriate models and theories to provide insight on the behavior of moving colloidal particle and the direct application of these models and theories to several interesting and important experimental systems. Professor Hernandez is involved in efforts to broaden the use of theoretical and computational tools in chemical dynamics beyond its practitioners, and to increase the learning and appreciation of chemistry in the education of undergraduate students and graduate students both in and out of the classroom. He also engages the general public, and helps diversify the chemical work force. His research findings are disseminated widely through peer-reviewed publications, blog posts on EveryWhereChem, and scientific and public lectures.This research integrates computational and theoretical tools to characterize the generic dynamics of chemical events in nonequilibrium environments far from equilibrium, and investigates the dynamics of complex nonequilibrium chemical systems. The research group studies specific chemical systems (Janus and striped colloids with spherical and ellipsoidal geometries and soft materials) whose nonequilibrium dynamics can be directly tested and predicted by experiment. Models and the computational tools are developed that are capable of characterizing the nonequilibrium behavior of many different systems under external driving conditions. Professor Hernandez is engaged in public outreach activities for science, in advancing participation through service to scientific societies, and in programs for the recruitment and mentoring of students from under-represented minority groups into science.