Thermal Diffusion in Binary Mixtures: Transient Behavior and Transport Coefficients from Equilibrium and Nonequilibrium Molecular Dynamics

• Published in: Langmuir Vol. 33; no. 42; pp. 11281 - 11290
• Main Authors: Bonella, Sara, Ferrario, Mauro, Ciccotti, Giovanni
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 24.10.2017
• Subjects: energy flow; equations; evolution; molecular dynamics; statistics; temperature

Equilibrium and nonequilibrium molecular dynamics simulations are combined to compute the full set of coefficients that appear in the phenomenological equations describing thermal transport in a binary mixture subject to a constant thermal gradient. The Dynamical Non-Equilibrium Molecular Dynamics a...