The shear viscosity of molecular fluids: A calculation by reverse nonequilibrium molecular dynamics
Résumé
A reverse nonequilibrium molecular dynamics (R-NEMD) technique was extended to atomistic models of real fluids for the calculation of shear viscosity of molecular liquids. The technique was also applied on different realistic systems like liquid nitrogen, water and hexane to cover a large range of interactions and systems/architectures. The analytical results were in good agreement with the previous numerical results and the method was found to have good efficiency and accuracy without the use of a thermostat.