Excess Entropy Scaling for Transport in Fluids: Is a Picture Worth a Thousand Timesteps?

As is familiar to any researcher who has performed molecular simulations, the wait can be one of the worst parts of the job. To this end, techniques that enable rapid estimation of quantities of interest can be lifesavers. In this talk, we discuss one such lifesaver: the principle of excess entropy scaling, which can be used to connect configurational entropy with fluid transport properties (e.g., diffusivity, viscosity, or thermal conductivity). We present a computational framework to improve the robustness and generalizability of excess entropy scaling in fluids, validated through comparison with an extensive body of molecular-dynamics simulations. We close by discussing the relative strengths of this framework as compared to traditional approaches for computing fluid transport properties at the nanoscale in molecular simulations.