Transport properties, correlation times, and uncertainties in molecular dynamics simulations with the STable AutoCorrelation Integral Estimator applied to squalane

Squalane (C30H62) is a well-characterized lubricant with industrial relevance and high-quality experimental data [1]. We use squalane as an example system for predicting transport properties using molecular dynamics (MD) simulations. This study requires robust estimation of viscosity, as well as reliable extraction of correlation times and uncertainty quantification for all these properties. We achieved this by post-processing MD trajectories with the recently developed STable AutoCorrelation Integral Estimator (STACIE 1.2).