Abstract
Molecular dynamics (MD) simulations have been performed for binary, ternary, and quaternary liquid mixtures of linear alkanes containing 1−16 carbons. Both the self-diffusivities (Di,self) and the Maxwell−Stefan (M−S) diffusivities (Đij) were determined from the MD simulations for various mixture compositions. The self-diffusivity was determined to be a linear function of the mass fractions ωj of the constituent species in the mixture: Di,self = ωj where is the self-diffusivity of infinitely dilute species i in species j. The Maxwell−Stefan diffusivity of the binary i−j pair in a multicomponent mixture was determined to be predicted reasonably well by the generalization of the Darken relation: Đij = [xi/(xi + xj)]Dj,self + [xj/(xi + xj)]Di,self, where xi is the mole fraction of species i.
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