Flow Field Analysis of Nonequilibrium Chemical Processes

In numerous nonequilibrium systems that are relevant for technological applications, the current state-of-the-art methods that are used to understand chemical reactions and energy transport either fail or give inaccurate results. Accurately determining the rates of energy and charge transport at the nanoscale is often a critical step for predicting how molecules and materials change over time and for understanding their functionality. It is therefore of significant importance to understand nonequilibrium chemical dynamics since many chemical processes occur under nonequilibrium conditions. While there are many methods that can be applied to understand chemically reactive systems in thermodynamic equilibrium, in nonequilibrium cases there is currently a void of suitable theoretical approaches. In this talk, I will show how we are working to solve this problem by applying fluid dynamics methods, specifically, flow field analysis, to the results of atomistic simulations and simulations of chemical reaction networks. Using flow fields allows the detection, visualization, and interpretation of the phase space mathematical structures that control transport in nonequilibrium systems.