화학공학소재연구정보센터
Chemical Engineering Journal, Vol.74, No.1-2, 129-146, 1999
Rheology, dynamics, and structure of hydrocarbon blends: a molecular dynamics study of n-hexane/n-hexadecane mixtures
Equilibrium molecular dynamics (EMD) and non-equilibrium molecular dynamics (NEMD) simulations are carried out on n-hexane/n-hexadecane binary mixtures. Using EMD, dynamic properties such as the viscosity, self-diffusivity, and rotational relaxation, as well as static structural properties are computed at different compositions. Upon mixing, a slowing down of the dynamics of the smaller species is observed, while the dynamics of the long species increases. The fluids exhibit non-ideal mixing due to a non-random distribution of the methylene units of the chain molecules. By examining the short range structure of the fluid, a local clustering of the smaller chains is observed. NEMD is used to simulate shear Couette flow and compute the shear viscosity of the fluid, particularly in the non-linear viscoelastic regime, Phenomena such as shear thinning, normal stress effects and molecular alignment are observed. Two shear thinning transitions are observed for the case of mixtures. It is shown that this is a result of the two species having differing relaxation times and varying tendencies to align with the shear flow. The longer chains shear thin first and align more readily than the shorter ones. The effect this has on the overall properties and shear-thinning spectrum, and its relation to the dynamics of each species, is examined.