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We use molecular simulation to study the ability of excess entropy scaling relationships to describe the kinetic properties of four hydrocarbon isomers: n-octane, 2,2-dimethylhexane, 2,5-dimethylhexane, and 3-methyl-3-ethylpentane. Four dynamic properties are considered: translational and rotational diffusivities, a characteristic relaxation time for rotational motion, and a collective relaxation time stemming from analysis of the coherent intermediate scattering function. For each of the dynamic properties considered, reduced data collapse onto a species-specific common curve when expressed as a function of the thermodynamic excess entropy. Because each isomer exhibits a quantitatively distinct excess entropy scaling relationship, straightforward corresponding states principles do not provide an effective means to predict dynamic properties.
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PMID:On the use of excess entropy scaling to describe single-molecule and collective dynamic properties of hydrocarbon isomer fluids. 2109 Jul 4