Hidden Scale Invariance in Condensed Matter

Dyre, Jeppe C.

doi:10.1021/jp501852b

Cited by 197 publications

(306 citation statements)

References 152 publications

(307 reference statements)

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“…Liquids with strong virial-energy correlations exhibits TS with γ ts = n/3 [21][22][23]. Figure 3 plots the instantaneous virial and potential energy fluctuations of SB trimers with non-bonding LJ potential.…”

Section: Virial-energy Correlationsmentioning

confidence: 99%

Thermodynamic scaling of vibrational dynamics and relaxation

Puosi

Chulkin

Bernini

et al. 2016

The Journal of Chemical Physics

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We investigate by thorough Molecular Dynamics simulations the thermodynamic scaling (TS) of a polymer melt. Two distinct models, with strong and weak virial-energy correlations, are considered. Both evidence the joint TS with the same characteristic exponent γts of the fast mobility -the mean square amplitude of the picosecond rattling motion inside the cage -, and the much slower structural relaxation and chain reorientation. If the cage effect is appreciable, the TS master curves of the fast mobility are nearly linear, grouping in a bundle of approximately concurrent lines for different fragilities. An expression of the TS master curve of the structural relaxation with one adjustable parameter less than the available three-parameters alternatives is derived. The novel expression fits well with the experimental TS master curves of thirty-four glassformers and, in particular, their slope at the glass transition, i.e. the isochoric fragility. For the glassformer OTP the isochoric fragility allows to satisfactorily predict the TS master curve of the fast mobility with no adjustments.

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Section: Virial-energy Correlationsmentioning

confidence: 99%

Thermodynamic scaling of vibrational dynamics and relaxation

Puosi

Chulkin

Bernini

et al. 2016

The Journal of Chemical Physics

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“…A recent brief review of the isomorph theory and the evidence for it coming from simulations and experiments is given in Ref. 36; the theory of Roskilde systems is given in a series of five comprehensive papers 22,23,[37][38][39] . The first step in the investigation of the LJ crystal is to identify the isomorphs in the thermodynamic phase diagram; these are identical to the configurational adiabats 22 (see below).…”

Section: Potential Energies Of Scaled Configurations and The Dirmentioning

confidence: 99%

Isomorph invariance of the structure and dynamics of classical crystals

et al. 2014

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This paper shows by computer simulations that some crystalline systems have curves in their thermodynamic phase diagrams, so-called isomorphs, along which structure and dynamics in reduced units are invariant to a good approximation. The crystals are studied in a classical-mechanical framework, which is generally a good description except significantly below melting. The existence of isomorphs for crystals is validated by simulations of particles interacting via the Lennard-Jones pair potential arranged into a face-centered cubic (FCC) crystalline structure; the slow vacancyjump dynamics of a defective FCC crystal is also shown to be isomorph invariant. In contrast, a NaCl crystal model does not exhibit isomorph invariances. Other systems simulated, though in less detail, are the Wahnström binary Lennard-Jones crystal with the MgZn2 Laves crystal structure, monatomic FCC crystals of particles interacting via the Buckingham pair potential and via a novel purely repulsive pair potential diverging at a finite separation, an ortho-terphenyl molecular model, and SPC/E hexagonal ice. Except for NaCl and ice, the crystals simulated all have isomorphs. Based on these findings and previous simulations of liquid models, we conjecture that crystalline solids with isomorphs include most or all formed by atoms or molecules interacting via metallic or van der Waals forces, whereas covalently-or hydrogen-bonded crystals are not expected to have isomorphs. Crystals of ions or dipolar molecules constitute a limiting case for which isomorphs are only expected when the Coulomb interactions are relatively weak. We briefly discuss the consequences of the findings for theories of melting and crystallization.

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“…[25][26][27] The recent body of work on isomorph scaling has confirmed this assumption and provided a theoretical basis. [28][29][30] With isomorphs defined as the lines of constant excess entropy in the thermodynamic phase diagram, 28,31 the reduced viscosityη is constant along an isomorph because the reduced-unit dynamics is. This fact is not reliant on a particular form of the potential as long as the system has strong virial potential-energy correlations at the state points in question.…”

mentioning

confidence: 99%