Nonequilibrium Molecular Dynamics Simulations of Shear Viscosity: Isoamyl Alcohol, n-Butyl Acetate, and Their Mixtures

摘要: Nonequilibrium, NVT, molecular dynamics (NEMD) simulations were used to obtain the shear viscosity, η, of isoamyl alcohol, n-butyl acetate, and their binary mixtures at 35°C 0.1 MPa. The fluids modeled using rigid bonds, bond angles, appropriate torsional potentials, pairwise-additive Lennard–Jones dispersion interactions between united-atom sites, partial point charges located atomic centers. Simulations performed different rates, γ, values obtained γ=0 are compared experimental values. Two methods commonly extrapolate pure-fluid simulated data zero shear, η(0). applicability these two polar was examined in this study. It found that linear extrapolation with respect γ1/2 can lead ambiguous η(0) results for some because a curvature shows no observably distinct change rheology. On other hand, log–log plot η(γ) versus γ is consistently very from shear-thinning Newtonian rheology lower rates. latter method recommended consistency sake, even though agreement experiment better former method. This 12 21% methods, respectively. A negative bias attributable model.