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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 [Olsen, A. E.J. Chem. Phys.2016, 145, 241103]. 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.

Isomorphs are curves in the thermodynamic phase diagram along which structure and dynamics are invariant to a good approximation. There are two main ways to trace out isomorphs, the configurational-adiabat method and the direct-isomorph-check method. Recently a new method based on the scaling properties of forces was introduced and shown to work very well for atomic systems [T. B. Schrøder, Phys. Rev. Lett.2022, 129, 245501]. A unique feature of this method is that it only requires a single equilibrium configuration for tracing out an isomorph. We here test generalizations of this method to molecular systems and compare to simulations of three simple molecular models: the asymmetric dumbbell model of two Lennard-Jones spheres, the symmetric inverse-power-law dumbbell model, and the Lewis–Wahnström o-terphenyl model. We introduce and test two force-based and one torque-based methods, all of which require just a single configuration for tracing out an isomorph. Overall, the method based on requiring invariant center-of-mass reduced forces works best.

Polydisperse systems of particles interacting by the purely repulsive exponential (EXP) pair potential are studied in regard to how structure and dynamics vary along isotherms, isochores, and isomorphs. The sizable size polydispersities of 23%, 29%, 35%, and 40%, as well as energy polydispersity 35%, were considered. For each system an isomorph was traced out covering about one decade in density. For all systems studied, the structure and dynamics vary significantly along the isotherms and isochores but are invariant to a good approximation along the isomorphs. We conclude that the single-component EXP system’s hidden scale invariance (implying isomorph invariance of structure and dynamics) is maintained even when a sizable polydispersity is introduced into the system.

A brief review of experimental facts regarding ac electronic and ionic conduction in disordered solids is given followed by a discussion of what is perhaps the simplest realistic model, the random barrier model (symmetric hopping model). Results from large scale computer simulations are presented, focusing on universality of the ac response in the extreme disorder limit. Finally, some important unsolved problems relating to hopping models for ac conduction are listed.