Equilibrium molecular dynamics (EMD) and nonequilibrium EMD (NEMD) simulations of 9-octylheptadecane were carried out at 311 and 372 K and pressures ranging from atmospheric to the gigapascal range. The rotational relaxation time was determined to be in good agreement with the predicted transition from Newtonian to non-Newtonian behavior from the NEMD simulation results. The zero-shear viscosity estimated from the NEMD simulations underpredicted the experimental value. From the zero-shear viscosity at atmospheric pressure and 372 and 311 K, the viscosity number for 9-octylheptadecane was determined.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry