Translational friction and momentum dissipation of a solute in simple liquid studied by generalized Langevin theory for liquid under external field

Yamaguchi, Tsuyoshi; Matsuoka, Tatsuro; Koda, Shinobu

doi:10.1016/j.molliq.2006.12.014

Cited by 17 publications

(14 citation statements)

References 20 publications

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“…One of us (TY) has applied similar theoretical formulation to self-diffusion, ultrasonic absorption, and electrical conductivity. [24][25][26][27] The pure-shear deformation can be described as the superposition of the uniaxial compression and the uniaxial expansion, where the axes of the compression and the expansion are orthogonal to each other. The sign of ρ η,αγ…”

Section: Theorymentioning

confidence: 99%

Analysis of shear viscosity and viscoelastic relaxation of liquid methanol based on molecular dynamics simulation and mode-coupling theory

Yamaguchi

Faraone

2017

The Journal of Chemical Physics

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The role of the prepeak structure of liquid methanol in determining its shear viscosity was studied by means of molecular dynamics (MD) simulation and mode-coupling theory (MCT). The autocorrelation function of the shear stress and the intermediate scattering functions at both the prepeak and the main peak were calculated from the MD trajectories. Their comparison based on MCT suggests that the viscoelastic relaxation in the ps regime is affected by the slow structural dynamics at the prepeak. On the other hand, the MCT for molecular liquids based on the interaction-site model (site-site MCT) fails to describe the coupling between the prepeak dynamics and shear stress. The direct evaluation of the coupling between the two-body density and the shear stress reveals that the viscoelastic relaxation is actually affected by the prepeak dynamics, although the coupling is not captured by the site-site MCT. The site-site MCT works well for a model methanol without partial charges, suggesting that the failure of the site-site MCT originates from the existence of a hydrogen-bonding network structure.

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Section: Theorymentioning

confidence: 99%

Analysis of shear viscosity and viscoelastic relaxation of liquid methanol based on molecular dynamics simulation and mode-coupling theory

Yamaguchi

Faraone

2017

The Journal of Chemical Physics

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“…That is, the boundary condition was different from the slip or stick condition because the value of a was not a = 1/4 or 1/6. In addition, Yamaguchi et al have numerically calculated the diffusion coefficient using the theory of their own [22]. The calculated diffusion coefficient deviated from that by the slip and stick boundary conditions.…”

Section: Discussionmentioning

confidence: 99%

“…have numerically studied the diffusion of a large solute on their own [22]. These numerical studies showed the dependence of 1/R when the ratio between the solute and solvent radii was 8.…”

Section: Introductionmentioning

confidence: 99%

A molecular theory of large-solute diffusion

Yoshimori¹

2007

Condens. Matter Phys.

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The limit of a large solute in the molecular theory of diffusion developed by Yamaguchi et al. [Yamaguchi T. et al., J. Chem. Phys., 2005, 123, 034504] is studied. By the limit, the Stokes approximation to the hydrodynamic equations is derived in the outside region of a diffusing solute. The limit of a large solute also leads to equations in the inside region of the solute. The analytical solution of the inside equation allows one to derive the boundary condition, which is needed on the surface of the solute when the hydrodynamic equations are calculated. The boundary condition includes stick and slip boundary conditions employed by the Stokes law, in the special case. Besides stick and slip conditions, other conditions can be expressed. The boundary condition depends on properties of a solvent.

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“…This fundamental phenomenon is of interest to many researchers of biology as well as physics [1][2][3][4][5][6][7][8]. In particular, one cannot disregard the friction from solvent particles when considering the dynamical functions of biomolecules [7].…”

Section: Introductionmentioning

confidence: 99%

A Perturbation Theory for Friction of a Large Particle Immersed in a Binary Solvent

2012

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A new theory of a binary solvent is developed to study the effects of the density of solvent particles around a large solute particle on friction. To develop the theory, the solvent particles are assumed to be much smaller than the solute particle, and then a perturbation expansion is employed. The expansion allows one to derive hydrodynamic equations with boundary conditions on the surface of a solute. The boundary conditions are calculated from the radial distribution functions of a binary solvent. The hydrodynamic equations with the boundary conditions provide an analytical expression for the friction. The developed theory is applied to a binary hard-sphere system. The present theory shows that the friction in the system has larger values than those predicted by the Stokes law.

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Translational friction and momentum dissipation of a solute in simple liquid studied by generalized Langevin theory for liquid under external field

Cited by 17 publications

References 20 publications

Analysis of shear viscosity and viscoelastic relaxation of liquid methanol based on molecular dynamics simulation and mode-coupling theory

Analysis of shear viscosity and viscoelastic relaxation of liquid methanol based on molecular dynamics simulation and mode-coupling theory

A molecular theory of large-solute diffusion

A Perturbation Theory for Friction of a Large Particle Immersed in a Binary Solvent

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