Transport Properties from Molecular Dynamics Simulations

Molecular dynamics simulations are a powerful numerical approach to computing transport properties of fluids such as diffusion coefficient, viscosity, and thermal conductivity. However, there are many parameters affecting the accuracy and acceptability of the results such as the finite size of the simulation boxes in order of several nanometers. This research aims to address these effects on the computed properties and provide solutions by studying Lennard-Jones and complex molecular mixtures based on the theoretical framework of hydrodynamics.

Engineering Thermodynamics

Involved People:
Seyed Hossein Jamali
Thijs Vlugt

Facilities used: