Translation-orientation coupling and Cox-Merz rule of liquid hexane

Yamaguchi, Tsuyoshi; Matsuoka, Tatsuro

doi:10.1063/1.5051680

Cited by 3 publications

(3 citation statements)

References 26 publications

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“…For example, the relaxation of the intermediate scattering function at the main peak of the static structure factor gives the viscoelastic relaxation of model liquids composed of monoatomic molecules; , a similar relation is often found for many molecular liquids . The collective reorientational relaxation plays an important role in the viscosity of liquids composed of molecules of a highly anisotropic shape. , The dynamics of the intermediate-range structure gives the slowest mode of the viscoelastic relaxation of liquid higher alcohols. , Therefore, one may consider that the validity of the SE relation depends on whether the shear viscosity and the solute diffusion are coupled to the same collective mode or not.…”

Section: Introductionmentioning

confidence: 71%

“…3 The collective reorientational relaxation plays an important role in the viscosity of liquids composed of molecules of a highly anisotropic shape. 4,5 The dynamics of the intermediate-range structure gives the slowest mode of the viscoelastic relaxation of liquid higher alcohols. 4,6 Therefore, one may consider that the validity of the SE relation depends on whether the shear viscosity and the solute diffusion are coupled to the same collective mode or not.…”

Section: Introductionmentioning

confidence: 99%

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Coupling between Translational Diffusion of a Solute and Dynamics of the Heterogeneous Structure: Higher Alcohols and Ionic Liquids

Yamaguchi

2022

J. Phys. Chem. B

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Translational diffusion of nonpolar monoatomic solutes in a roomtemperature ionic liquid and 1-octanol was studied by molecular dynamics simulation. The diffusion coefficient was evaluated in two different ways: (1) from the mean-square displacement of a freely diffusing solute and (2) from the time correlation function of force acting on a fixed solute. The diffusion of the free solute is much greater than the prediction of the Stokes−Einstein (SE) relation when the size of the solute is small, as has been reported by many experimental works. In contrast, the friction on fixed small solutes follows the SE relation. The mechanism of the solute diffusion in both solvents was then analyzed based on the coupling between the translational motion of the solute and the collective dynamics of the heterogeneous intermediate-range structure characteristic to these solvents. Analysis revealed that the coupling is present in all systems, but the relaxation is fast in the cases of free and small solutes. This suggests that the coupling can relax through the motion of the solute when the solute is free and small, while the relaxation of the heterogeneous structure itself is required for large or fixed solutes. The difference in the relaxation dynamics of the friction on the solute and the shear viscosity is explained as the coupling with different dynamic modes of the solvent. Therefore, the validity of the SE relation may not be a good criterion to judge whether the mechanisms of the diffusion and the viscosity are the same or not.

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Section: Introductionmentioning

confidence: 71%

Section: Introductionmentioning

confidence: 99%

Coupling between Translational Diffusion of a Solute and Dynamics of the Heterogeneous Structure: Higher Alcohols and Ionic Liquids

Yamaguchi

2022

J. Phys. Chem. B

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“…In recent works, we examined the validity of the Cox–Merz rule in two representative low molecular weight liquids as the Lennard-Jones (LJ) liquid and liquid n -hexane . The latter follows the Cox–Merz rule whereas the former does not.…”

Section: Results and Discussionmentioning

confidence: 99%

Shear Thinning and Nonlinear Structural Deformation of Ionic Liquids with Long Alkyl Chains Studied by Molecular Dynamics Simulation

Yamaguchi

2019

J. Phys. Chem. B

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Nonequilibrium molecular dynamics (MD) simulation was performed on imidazolium-based ionic liquids of two different alkyl chain lengths, and shear-rate-dependent viscosity was evaluated. Compared with the frequency-dependent linear shear viscosity determined by equilibrium MD simulation, shear thinning occurs at the shear rate several times lower than that predicted by the Cox−Merz rule. The deformation of the structure factor was also evaluated as the function of shear rate. The onset of shear thinning corresponds to that of the nonlinearity in the deformation of the charge-alternation mode in both ionic liquids, which is in harmony with the result of our previous work that the shear relaxation of ionic liquids is mainly coupled to the structural relaxation of the charge-alternation mode. In the presence of the polar−nonpolar domain structure characteristic to ionic liquids with a long alkyl chain, in particular, the nonlinearity in the domain mode begins within the Newtonian regime of shear viscosity.

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Composition Dependence of Translation–Orientation Coupling Constant in the Mixture of n-pentane and 2,2-dimethylpropane Studied by Molecular Dynamics Simulation

2019

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Translation-orientation coupling and Cox-Merz rule of liquid hexane

Cited by 3 publications

References 26 publications

Coupling between Translational Diffusion of a Solute and Dynamics of the Heterogeneous Structure: Higher Alcohols and Ionic Liquids

Coupling between Translational Diffusion of a Solute and Dynamics of the Heterogeneous Structure: Higher Alcohols and Ionic Liquids

Shear Thinning and Nonlinear Structural Deformation of Ionic Liquids with Long Alkyl Chains Studied by Molecular Dynamics Simulation

Composition Dependence of Translation–Orientation Coupling Constant in the Mixture of n-pentane and 2,2-dimethylpropane Studied by Molecular Dynamics Simulation

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