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 ...

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.

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

Aromatic molecules adsorb onto carbon nanotube walls via pi-pi interactions, slowing supercritical water flow and reducing ...