Revisiting scaling laws for the diffusion coefficients in simple melts based on the structural deviation from hard-sphere-like case

Cao, Qilong; Kong, Xiang-Shan; Li, Y.D.; Wu, Xuebang; Liu, C.S.

doi:10.1016/j.physb.2011.05.023

Cited by 15 publications

(7 citation statements)

References 33 publications

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“…A long-standing aim in the field of soft matter physics is the formulation of bridging relations between the transport properties of a system and its structural or thermodynamic parameters. The connection between the viscosity, diffusion coefficient, and thermal conductivity, on the one hand, and the excess entropy, on the other, has received particular attention. − There have been several experimental and computational studies that tried to address this issue and to provide empirical evidence for the validity of such a correlation. − They intended to express the transport properties as single-valued functions of the excess entropy. The main motivation of these approaches is easy to explain.…”

Section: Introductionmentioning

confidence: 99%

“…The original Rosenfeld scaling , was an empirical approach. Because of its importance, there have been various attempts to rationalize its theoretical background. − They aimed to rationalize the scaling behavior of the diffusion coefficient of pure and binary mixtures of atomic and molecular liquids. Especially for binary mixtures, the scaling behavior of the mutual diffusion coefficient received much interest .…”

Section: Introductionmentioning

confidence: 99%

“…The Rosenfeld scaling was tested in several “molecular” fluids such as ionic liquids , and hydrocarbons , as well as in real fluids with low molecular weight . Modifications in the formalism to treat compounds with anisotropic interactions were derived in ref .…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Do Transport Properties of Entangled Linear Polymers Scale with Excess Entropy?

2013

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We analyze the range of validity of the empirical excess entropy scalings proposed independently by Rosenfeld and Dzugutov for the viscosity and the diffusion coefficient of monodisperse Lennard-Jones chains. They are long enough to be considered as entangled. Thus, the influence of entanglements on entropy scalings can be quantified. We make use of thermodynamic integration to determine the exact excess entropy. Different ways of approximating the excess entropy either based on conformational information or by employing the self-associating fluid theory (SAFT) are explored. The correlations between the various excess entropy estimates are investigated in detail. The conformational route appears to be the most suitable way for the studied Lennard-Jones systems. Its prediction is in qualitative agreement with those obtained by thermodynamic integration, which is computationally more demanding. The SAFT results are not always consistent with the simulation data. The main qualitative feature of both the Rosenfeld and Dzugutov scaling is the coexistence of two linear regimes in the correlation of different entropy expressions. The sharpness of the transition regime depends on the way the excess entropy is approximated. The Dzugutov scaling for the viscosity seems to have certain advantages in comparison to the Rosenfeld one. The influence of the chain length on the parameters appearing in the excess entropy scaling relationships is examined. Despite the pronounced chain length dependence of the scaling parameters, a master curve relating the diffusion coefficient to the excess entropy is derived when performing a suitable renormalization. The relation between the scaling parameters of the viscosity and the diffusion coefficient arewith one exceptionin line with the predictions of the Stokes−Einstein law.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Do Transport Properties of Entangled Linear Polymers Scale with Excess Entropy?

2013

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“…Higher-order correlations would be necessary to construct similar scaling relations for more complex network forming systems. [41][42][43][44] We expect that in systems such as carbon-based polymeric mixtures, nano-particle composites, aggregate forming colloidal and other bio-inspired materials, S 2 -based relations would provide a primary guidance for transition lines.…”

Section: Discussionmentioning

confidence: 99%

Positional information as a universal predictor of freezing

Das,

Tlusty

2021

Preprint

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Variation of positional information, measured by the two-body excess entropy S 2 , is studied across the liquid-solid equilibrium transition in a simple two-dimensional system. Analysis reveals a master relation between S 2 and the freezing temperature T f , from which a scaling law is extracted: −S 2 ∼ |T f − T | −1/3 . Theoretical and practical implications of the observed universality are discussed.

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“…E , that is reduced in terms of an effective Enskog inter-particle collision frequency, Γ E , that includes contributions obtained from microscopic structural quantities such as the radial distribution function. These studies have subsequently formed the basis for scaling type approaches focused on connecting the excess entropy to dynamics in a variety of systems [19][20][21][22][23][24][25][26][27][28][29][30][31][32]. Furthermore, it is important to note that entropic scaling laws, such as the Adam-Gibbs relation [33], have also successfully described diffusion and structural relaxation in terms of the configurational entropy in supercooled liquids [34,35], at least at temperatures above the observed break down in the Stokes-Einstein relation [36].…”

Section: Introductionmentioning

confidence: 99%

Mapping diffusivity of narrow channels into one dimension

Zarif

Bowles

2020

Phys. Rev. E

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The diffusion of particles trapped in long narrow channels occurs predominantly in one dimension. Here, molecular dynamics simulation is used to study the inertial dynamics of two-dimensional hard disks, confined to long, narrow, structureless channels with hard walls in the no-passing regime. We show that the diffusion coefficient obtained from the mean squared displacement can be mapped onto the exact results for the diffusion of the strictly one-dimensional hard rod system through an effective occupied volume fraction obtained from either the equation of state or a geometric projection of the particle interaction diameters.

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Revisiting scaling laws for the diffusion coefficients in simple melts based on the structural deviation from hard-sphere-like case

Cited by 15 publications

References 33 publications

Do Transport Properties of Entangled Linear Polymers Scale with Excess Entropy?

Do Transport Properties of Entangled Linear Polymers Scale with Excess Entropy?

Positional information as a universal predictor of freezing

Mapping diffusivity of narrow channels into one dimension

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