Scaling properties of liquid dynamics predicted from a single configuration: Small rigid molecules
arXiv:2105.13736 · doi:10.1021/acs.jpcb.3c01574
Abstract
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. Schroder, Phys. Rev. Lett. 129, 245501 (2022)]. 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.
arXiv comment20 pages, 12 figures
References in corpus (24)
- "Isomorphs" in liquid state diagrams
- Pressure-energy correlations in liquids. IV. "Isomorphs" in liquid state diagrams
- Pressure-energy correlations in liquids. I. Results from computer simulations
- Pressure-energy correlations in liquids. II. Analysis and consequences
- Crystallization kinetics of colloidal model suspensions: recent achievements and new perspectives
- Universal features of dynamic heterogeneity in supercooled liquids
- Density scaling as a property of strongly correlating viscous liquids
- Hidden scale invariance in molecular van der Waals liquids: A simulation study
- Simplicity of condensed matter at its core: Generic definition of a Roskilde-simple system
- RUMD: A general purpose molecular dynamics package optimized to utilize GPU hardware down to a few thousand particles
- On the density scaling of liquid dynamics
- Isomorphs in model molecular liquids
- Scaling of the dynamics of flexible Lennard-Jones chains
- Freezing and melting line invariants of the Lennard-Jones system
- Statistical mechanics of Roskilde liquids: Configurational adiabats, specific heat contours and density dependence of the scaling exponent
- Isomorph theory prediction for the dielectric loss variation along an isochrone
- The EXP pair-potential system. II. Fluid phase isomorphs
- Kinematics of a simple reciprocal model swimmer at intermediate Reynolds numbers
- A pathway towards proper modeling of physical properties
- Intermolecular distance and density scaling of dynamics in molecular liquids
- Virial-potential energy correlation and its relation to the density scaling for quasi-real model systems
- Isomorph theory of physical aging
- A test for the existence of isomorphs in glass-forming materials
- Predicting scaling properties from a single fluid configuration