Published: Aug. 26, 2020
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Ben’s paper, "Statistical Inference of Transport Mechanisms and Long Time Scale Behavior from Time Series of Solute Trajectories in Nanostructured Membranes" is now published online in the Journal of Physical Chemistry B. The paper demonstrates the application of Bayesian time series analysis to automatically parameterize solute dynamics using their trajectories from the all-atom molecular dynamics simulation. The parameters can then be used to generate the solute trajectories of arbitrary length time and predict macroscopic transport properties as well as uncover the underlying transport mechanisms.