Abstract
The ability to predict transport properties (e.g., diffusivity, viscosity, and conductivity) is one of the primary benefits of molecular simulation. Although most studies focus on the accuracy of the simulation output compared to experimental data, such a comparison primarily tests the adequacy of the force field (i.e. the model). By contrast, the reliability of different simulation methodologies for predicting transport properties is the focus of this manuscript. Unfortunately, obtaining reproducible estimates of transport properties from molecular simulation is not as straightforward as static properties. Therefore, this manuscript discusses the best practices that should be followed to ensure that the simulation output is reliable, i.e. is a valid representation of the force field implemented. We also discuss procedures to use so that the results are reproducible (i.e. can be obtained by other researchers following the same methods and procedures).
Publisher
University of Colorado at Boulder
Cited by
157 articles.
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