Prediction of viscosity for molecular fluids at experimentally accessible shear rates using the transient time correlation function formalism

Guoai Pan, Clare McCabe
2006 Journal of Chemical Physics  
Nonequilibrium molecular dynamics ͑NEMD͒ simulations were performed and the transient time correlation function ͑TTCF͒ method applied to calculate the shear viscosity of n-decane. Using the TTCF method we were able to calculate the viscosity at shear rate orders of magnitude lower than is possible by direct NEMD simulation alone. For the first time for a molecular fluid, we were able to simulate shear rates accessible by experimental measurements, which are typically performed at shear rates
more » ... l below those accessible by NEMD simulation. The TTCF method allows us to close the gap between the lowest shear rates accessible by MD simulation and the highest shear rates possible in experimental studies. Additionally a multiple time step method for Gaussian thermostatted SLLOD equations of motion was developed following earlier work ͓G. A. Pan et al., J. Chem. Phys. 122, 4114 ͑2005͔͒ for atomic fluids.
doi:10.1063/1.2364899 pmid:17129143 fatcat:qtmebkrxajbw7idufujzfz2b7m