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Geometrical criterion for glass transition in soft-sphere fluids

Abstract

As glass-forming fluids become colder and denser, structural rearrangements become slow and eventually cease. For hard-sphere fluids, percolation of particles unable to change neighbors (T1-inactive particles) signals the glass transition. To investigate this geometrical criterion for mobility in soft-sphere systems, we simulate monodisperse fluids interacting with a generalized Weeks-Chandler-Andersen (WCA) potential in metastable equilibrium, using our previously developed crystal-avoiding method. We find the vanishing diffusivity as the glass transition is approached can be described by a power law below the onset temperature of super-Arrhenius behavior. By mapping the soft spheres to hard spheres based on mean collision energy, we find the diffusivity versus effective volume fraction curves collapse onto the hard-sphere curve for all systems studied. We find the onset of super-Arrhenius behavior and the MCT dynamic glass transition correlate well with temperatures when T1-inactive particles form clusters of two particles on average and when T1-inactive clusters percolate the entire system, respectively. Our findings provide new insight into the structural origin of glassy dynamics.

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Publication details

The article was received on 04 Jun 2018, accepted on 30 Jul 2018 and first published on 31 Jul 2018


Article type: Paper
DOI: 10.1039/C8SM01148F
Citation: Soft Matter, 2018, Accepted Manuscript
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    Geometrical criterion for glass transition in soft-sphere fluids

    Y. Zhou and S. T. Milner, Soft Matter, 2018, Accepted Manuscript , DOI: 10.1039/C8SM01148F

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