Bimolecular diffusion coefficients are important parameters used by atmospheric models to calculate altitude profiles of minor constituents in an atmosphere. Unfortunately, laboratory measurements of ...

A series of "states" (dots) connected with "transitions" (lines) in a complex system. Bigger dots correspond to states where more time is spent during simulation, thicker lines for faster transitions.

Molecular dynamics (MD) simulations offer a robust framework for predicting diffusion coefficients by bridging microscopic particle motion with macroscopic transport properties. At the heart of these ...