Self-diffusion and shear viscosity of pure 1-alkanol unary system: molecular dynamics simulation and review of experimental data.

Self-diffusion coefficients and shear viscosity coefficients of pure 1-alkanol liquids from methanol to 1-hexanol were predicted using molecular dynamics (MD) simulations. These coefficients have been calculated using the Green-Kubo and Einstein methods at a range of temperatures of 200-330 K with increments of 10 K. Two force fields, TraPPE-UA and OPLS-AA were applied.