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Two-step nucleation in a binary mixture of patchy particles.

Camilla Beneduce1, Diogo E P Pinto1, Petr Šulc2,3

  • 1Dipartimento di Fisica, Sapienza Università di Roma, Piazzale Aldo Moro 5, 00185 Rome, Italy.

The Journal of Chemical Physics
|April 24, 2023
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Summary
This summary is machine-generated.

This study reveals that binary mixture crystallization is most enhanced at an azeotropic point, aligning with crystal composition. This clarifies two-step nucleation in multicomponent systems.

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Area of Science:

  • Physical Chemistry
  • Materials Science
  • Chemical Engineering

Background:

  • Two-step nucleation is crucial in systems with metastable liquid-gas critical points.
  • Previous research primarily focused on one-component systems, leaving multicomponent systems less understood.
  • Critical fluctuations in multicomponent systems involve coupled density and concentration changes.

Purpose of the Study:

  • To investigate the two-step nucleation process in a binary mixture of patchy particles.
  • To elucidate the influence of the liquid-gas metastable phase diagram on nucleation.
  • To identify conditions that enhance crystallization in multicomponent systems.

Main Methods:

  • Utilized Gibbs-ensemble simulations.
  • Employed direct nucleation simulations.
  • Examined a wide range of thermodynamic conditions.

Main Results:

  • Identified the role of the liquid-gas metastable phase diagram in nucleation.
  • Demonstrated that crystallization enhancement is strongest at an azeotropic point.
  • Showed optimal enhancement occurs when the azeotropic composition matches the crystal's stoichiometry.

Conclusions:

  • The study provides a clear description of two-step nucleation in multicomponent systems.
  • Findings highlight the importance of azeotropic points for enhanced crystallization.
  • The research offers insights into designing and controlling crystallization processes for specific materials.