Topological generalization of the rigid-nonrigid transition in soft-sphere and hard-sphere fluids

Abstract

A fluid particle changes its dynamics from diffusive to oscillatory as the system density increases up to the melting density. Hence, the notion of the Frenkel line was introduced to demarcate the fluid region into rigid and nonrigid liquid subregions based on the collective particle dynamics. In this work, we apply a topological framework to locate the Frenkel lines of the soft-sphere and the hard-sphere models relying on the system configurations. The topological characteristics of the ideal gas and the maximally random jammed state are first analyzed, then the classification scheme designed in our earlier work is applied. The classification result shows that the fraction of solid-like atoms increases from zero to one in the rigid liquid region. The dependence of the solid-like fraction on the bulk density is understood based on the theory of fluid polyamorphism. The percolation behavior of solid-like clusters is described based on the fraction of solid-like molecules in an integrated manner. The crossover densities are obtained by examining the percolation of solid-like clusters. The resultant crossover densities of soft-sphere fluids converge to that of hard-sphere fluid. Hence, the topological method successfully highlights the generality of the Frenkel line.

arXiv comment9 pages, 5 figures, 2 tables

References in corpus (23)

• Structure identification methods for atomistic simulations of crystalline materials
• Two liquid states of matter: A new dynamic line on a phase diagram
• The phonon theory of liquid thermodynamics
• "Liquid-gas" transition in the supercritical region: Fundamental changes in the particle dynamics
• DynamO: A free O(N) general event-driven molecular-dynamics simulator
• A Topological Framework for Local Structure Analysis in Condensed Matter
• Simplicity of condensed matter at its core: Generic definition of a Roskilde-simple system
• Widom delta of supercritical gas-liquid coexistence
• The Frenkel Line: a direct experimental evidence for the new thermodynamic boundary
• Thermodynamics of Fluid Polyamorphism
• Explaining why simple liquids are quasi-universal
• Unified phonon-based approach to the thermodynamics of solid, liquid and gas states
• Complete topology of cells, grains, and bubbles in three-dimensional microstructures
• Persistent local order heterogeneity in the supercritical carbon dioxide
• Statistical Topology of Three-Dimensional Poisson-Voronoi Cells and Cell Boundary Networks
• Collective modes in simple melts: Transition from soft spheres to the hard sphere limit
• VoroTop: Voronoi Cell Topology Visualization and Analysis Toolkit
• Characterization of maximally random jammed sphere packings: Voronoi correlation functions
• Two stage order-disorder transformation in simple monatomic supercritical fluid: superstable tetrahedral local order
• Structural behavior of supercritical fluids under confinement
• "Two-phase" thermodynamics of the Frenkel line
• Topological Characterization of Rigid-Nonrigid Transition across the Frenkel Line
• On fiber diameters of continuous maps

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• Transition in the supercritical state of matter: experimental evidence
• Voronoi cell analysis: The shapes of particle systems
• Atomistic structural mechanism for the glass transition: Entropic contribution
• An extension to VORO++ for multithreaded computation of Voronoi cells
• Topological extension of the isomorph theory based on the Shannon entropy
• Voronoi chains, blocks, and clusters in perturbed square lattices