Liquid-liquid immiscibility in single-component network-forming fluids: model calculations and implications for polyamorphism in water

Christopher J. Roberts, George A. Karayiannakis, Pablo G. Debenedetti

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

Analytical calculations and Monte Carlo simulations of a lattice model of a tetravalent network-forming fluid show liquid-liuqid immiscibility at low temperatures. Three types of phase behaviour are found to occur: vapor-liquid equilibrium, vapor-liquid equilibrium plus liquid-liquid immiscibility with an upper critical temperature, and vapor-liquid equilibrium plus closed-loop liquid-liquid immiscibility. The coexisting liquids differ appreciabily in density, structure, and molecular dynamics. The low-density liquid displays more structured, open networks, and slower translational and netowrk-restructuring dyanmcis than the high-density liquid. The model provides useful insights into the moelcular basis of low-temperature immiscibility in network-forming fluids, and its relation to the unusual transition between distinct amorphous phases in vitreous water.

Original languageEnglish (US)
Pages (from-to)3012-3020
Number of pages9
JournalIndustrial and Engineering Chemistry Research
Volume37
Issue number8
DOIs
StatePublished - Jan 1 1998

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Industrial and Manufacturing Engineering

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