Degenerate Fluid Polyamorphism Induced by Symmetrical Molecular Interconversion

Fluid polyamorphism is the existence of multiple fluid-fluid phase transitions in a single-component substance. It can occur due to interconversion between two alternative molecular or supramolecular states. In this work, we investigate a special ("degenerate") case of fluid polyamorphism, in which all three characteristic parameters of the interconversion equilibrium constant, i.e. the changes of energy, entropy, and volume, are zero. This feature of interconversion is typical for the Ising spin model of ferromagnets but is also observed in a polyamorphic chiral fluid mixture of interconverting enantiomers. To investigate the consequences of interconversion's degeneration for fluid polyamorphism, we have performed a meanfield analysis and 3D Monte Carlo simulations of a compressible binary lattice with interconverting species (referred to as the "blinking-checkers model"), which generally demonstrates the existence of both liquid-gas and liquid-liquid transitions. By tuning the interaction parameters, we have demonstrated that, in the degenerate interconverting case, a coupling between the fraction of interconversion (a vector-like nonconserved order parameter) and the total density (a scalar conserved order parameter) may produce a symmetrical tricritical point. At this point, the line of second-order transitions between two fluids, "disordered" (with 50:50 interconversion) and "ordered" (with temperature and pressure dependent interconversion fraction), is terminated by first-order transitions between the fluid states. This point exhibits the typical features of symmetrical tricritical points as observed in a superfluid mixture of helium isotopes and in some magnetic materials. We also show that the transition between the ordered and disordered fluid could occur in either the liquid or the gaseous phase.

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Journal
The Journal of Physical Chemistry B
Published
2025-06-06
DOI
https://doi.org/10.1021/acs.jpcb.5c01744
Primary Topic
Spectroscopy and Quantum Chemical Studies
Type
article
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article

Degenerate Fluid Polyamorphism Induced by Symmetrical Molecular Interconversion

Sergey V. Buldyrev, Thomas J. Longo, М. А. Анисимов, Frédéric Caupin
The Journal of Physical Chemistry B
Spectroscopy and Quantum Chemical Studies
article

Degenerate Fluid Polyamorphism Induced by Symmetrical Molecular Interconversion

Sergey V. Buldyrev, Thomas J. Longo, М. А. Анисимов, Frédéric Caupin
article en

Abstract

Fluid polyamorphism is the existence of multiple fluid-fluid phase transitions in a single-component substance. It can occur due to interconversion between two alternative molecular or supramolecular states. In this work, we investigate a special ("degenerate") case of fluid polyamorphism, in which all three characteristic parameters of the interconversion equilibrium constant, i.e. the changes of energy, entropy, and volume, are zero. This feature of interconversion is typical for the Ising spin model of ferromagnets but is also observed in a polyamorphic chiral fluid mixture of interconverting enantiomers. To investigate the consequences of interconversion's degeneration for fluid polyamorphism, we have performed a meanfield analysis and 3D Monte Carlo simulations of a compressible binary lattice with interconverting species (referred to as the "blinking-checkers model"), which generally demonstrates the existence of both liquid-gas and liquid-liquid transitions. By tuning the interaction parameters, we have demonstrated that, in the degenerate interconverting case, a coupling between the fraction of interconversion (a vector-like nonconserved order parameter) and the total density (a scalar conserved order parameter) may produce a symmetrical tricritical point. At this point, the line of second-order transitions between two fluids, "disordered" (with 50:50 interconversion) and "ordered" (with temperature and pressure dependent interconversion fraction), is terminated by first-order transitions between the fluid states. This point exhibits the typical features of symmetrical tricritical points as observed in a superfluid mixture of helium isotopes and in some magnetic materials. We also show that the transition between the ordered and disordered fluid could occur in either the liquid or the gaseous phase.

The Journal of Physical Chemistry BVol. 129(24)
Université Claude Bernard Lyon 1 (FR), Boston University (US), Centre National de la Recherche Scientifique (FR), Institut Universitaire de France (FR), Yeshiva University (US), Center for Physical Sciences and Technology (LT), Institut Lumière Matière (FR), University of Maryland, College Park (US)
Openalex Percentile: Top 90%
Spectroscopy and Quantum Chemical Studies
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