Structure, dynamics, and thermodynamics of a family of potentials with tunable softness

Zane Shi, Pablo G. Debenedetti, Frank H. Stillinger, Paul Ginart

Research output: Contribution to journalArticle

31 Scopus citations

Abstract

We investigate numerically the structure, thermodynamics, and relaxation behavior of a family of (n, 6) Lennard-Jones-like glass-forming binary mixtures interacting via pair potentials with variable softness, fixed well depth, and fixed well depth location. These constraints give rise to progressively more negative attractive tails upon softening, for separations greater than the potential energy minimum. Over the range of conditions examined, we find only modest dependence of structure on softness. In contrast, decreasing the repulsive exponent from n = 12 to n = 7 causes the diffusivity to increase by as much as two orders of magnitude at fixed temperature and density, and produces mechanically stable packings (inherent structures) with cohesive energies that are, on average, ∼1.7 well depths per particle larger than for the corresponding Lennard-Jones (n = 12) case. The softer liquids have markedly higher entropies and lower Kauzmann temperatures than their Lennard-Jones (n = 12) counterparts, and they remain diffusive down to appreciably lower temperatures. We find that softening leads to a modest increase in fragility.

Original languageEnglish (US)
Article number084513
JournalJournal of Chemical Physics
Volume135
Issue number8
DOIs
StatePublished - Aug 28 2011

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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