Literature DB >> 30342435

Configurational entropy of polydisperse supercooled liquids.

Misaki Ozawa1, Giorgio Parisi2, Ludovic Berthier1.   

Abstract

We propose a computational method to measure the configurational entropy in generic polydisperse glass-formers. In particular, our method resolves issues related to the diverging mixing entropy term due to a continuous polydispersity. The configurational entropy is measured as the difference between the well-defined fluid entropy and a more problematic glass entropy. We show that the glass entropy can be computed by a simple generalisation of the Frenkel-Ladd thermodynamic integration method, which takes into account permutations of the particle diameters. This approach automatically provides a physically meaningful mixing entropy for the glass entropy and includes contributions that are not purely vibrational. The proposed configurational entropy is thus devoid of conceptual and technical difficulties due to continuous polydispersity, while being conceptually closer, but technically simpler, than alternative free energy approaches.

Year:  2018        PMID: 30342435     DOI: 10.1063/1.5040975

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  1 in total

1.  Zero-temperature glass transition in two dimensions.

Authors:  Ludovic Berthier; Patrick Charbonneau; Andrea Ninarello; Misaki Ozawa; Sho Yaida
Journal:  Nat Commun       Date:  2019-04-03       Impact factor: 14.919

  1 in total

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