Quantifying Disorder through Conditional Entropy: An Application to Fluid Mixing

Giovanni B. Brandani, Marieke Schor, Cait E. MacPhee, Helmut Grubmueller, Ulrich Zachariae*, Davide Marenduzzo

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

In this paper, we present a method to quantify the extent of disorder in a system by using conditional entropies. Our approach is especially useful when other global, or mean field, measures of disorder fail. The method is equally suited for both continuum and lattice models, and it can be made rigorous for the latter. We apply it to mixing and demixing in multicomponent fluid membranes, and show that it has advantages over previous measures based on Shannon entropies, such as a much diminished dependence on binning and the ability to capture local correlations. Further potential applications are very diverse, and could include the study of local and global order in fluid mixtures, liquid crystals, magnetic materials, and particularly biomolecular systems.

Original languageEnglish
Article numbere65617
Number of pages8
JournalPLoS ONE
Volume8
Issue number6
DOIs
Publication statusPublished - 10 Jun 2013

Keywords

  • MONTE-CARLO-SIMULATION
  • MOLECULAR-DYNAMICS
  • PHASE-DIAGRAMS
  • MIXTURES
  • MODEL
  • ALGORITHMS
  • MEMBRANES
  • PROTEINS
  • DOMAIN
  • RAFTS

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