Scaling Properties of Liquid Dynamics Predicted from a Single Configuration: Small Rigid Molecules

Sheydaafar, Zahraa; Dyre, Jeppe C.; Schrøder, Thomas B.

doi:10.1021/acs.jpcb.3c01574

Cited by 3 publications

(1 citation statement)

References 36 publications

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“…The literature reports on such systems are not frequent and they mainly focus on the rigid molecules, for which generalized version of the isomorph concept has been proposed [157]. It was shown that rigid symmetric dumbbell with IPL potential exhibits strong WU correlation, which however is characterized by the slope value higher than m t /3 [158].…”

Section: γ γ Eos and γ Lj For Quasi-real Particles With Ipl Potentialmentioning

confidence: 99%

Role of anisotropy in understanding the molecular grounds for density scaling in dynamics of glass-forming liquids

Grzybowski,

Koperwas,

Paluch

2024

Rep. Prog. Phys.

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Molecular Dynamics (MD) simulations of glass-forming liquids play a pivotal role in uncovering the molecular nature of the liquid vitrification process. In particular, much focus was given to elucidating the interplay between the character of intermolecular potential and molecular dynamics behaviour. This has been tried to achieve by simulating the spherical particles interacting via isotropic potential. However, when simulation and experimental data are analysed in the same way by using the density scaling approaches, serious inconsistency is revealed between them. Similar scaling exponent values are determined by analysing the relaxation times and pVT data obtained from computer simulations. In contrast, these values differ significantly when the same analysis is carried out in the case of experimental data. As discussed thoroughly herein, the coherence between results of simulation and experiment can be achieved if anisotropy of intermolecular interactions is introduced to MD simulations. In practice, it has been realized in two different ways: (1) by using the anisotropic potential of the Gay–Berne type or (2) by replacing the spherical particles with quasi-real polyatomic anisotropic molecules interacting through isotropic Lenard–Jones potential. In particular, the last strategy has the potential to be used to explore the relationship between molecular architecture and molecular dynamics behaviour. Finally, we hope that the results presented in this review will also encourage others to explore how ‘anisotropy’ affects remaining aspects related to liquid–glass transition, like heterogeneity, glass transition temperature, glass forming ability, etc.

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Section: γ γ Eos and γ Lj For Quasi-real Particles With Ipl Potentialmentioning

confidence: 99%

Role of anisotropy in understanding the molecular grounds for density scaling in dynamics of glass-forming liquids

Grzybowski,

Koperwas,

Paluch

2024

Rep. Prog. Phys.

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The breakdown of the direct relation between the density scaling exponent and the intermolecular interaction potential for molecular systems with purely repulsive intermolecular forces

Kaśkosz,

Koperwas,

Grzybowski

et al. 2024

Journal of Molecular Liquids

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Scaling Properties of Liquid Dynamics Predicted from a Single Configuration: Pseudoisomorphs for Harmonic-Bonded Molecules

Sheydaafar,

Dyre,

Schrøder

2024

J. Phys. Chem. B

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Isomorphs are curves in the thermodynamic phase diagram of invariant excess entropy, structure, and dynamics, while pseudoisomorphs are curves of invariant structure and dynamics, but not of the excess entropy. The latter curves have been shown to exist in molecular models with flexible bonds [OlsenA. E. Olsen, A. E. 241103J. Chem. Phys.2016145]. We here present three force-based methods to trace out pseudoisomorphs based on a single configuration and test them on the asymmetric dumbbell and 10-bead Lennard-Jones chain models with bonds modeled as harmonic springs. The three methods are based on requiring that particle forces, center-of-mass forces, and torques, respectively, are invariant in reduced units. For each of the two investigated models we identify a method that works well for tracing out pseudoisomorphs, but these methods are not the same. Overall, we find that the more internal degrees of freedom there are in the molecule studied, the less they appear to affect the gross dynamical behavior. Moreover, the “internal” degrees of freedom (including rotation) do not significantly affect the scaling behavior of the dynamical/transport coefficients provided some ’quenching’ is performed.

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Scaling Properties of Liquid Dynamics Predicted from a Single Configuration: Small Rigid Molecules

Cited by 3 publications

References 36 publications

Role of anisotropy in understanding the molecular grounds for density scaling in dynamics of glass-forming liquids

Role of anisotropy in understanding the molecular grounds for density scaling in dynamics of glass-forming liquids

The breakdown of the direct relation between the density scaling exponent and the intermolecular interaction potential for molecular systems with purely repulsive intermolecular forces

Scaling Properties of Liquid Dynamics Predicted from a Single Configuration: Pseudoisomorphs for Harmonic-Bonded Molecules

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