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Nucleation in cylindrical capillaries.

B Husowitz1, V Talanquer

  • 1Department of Chemistry, University of Arizona, Tucson, AZ 85721, USA.

The Journal of Chemical Physics
|October 16, 2004
PubMed
Summary

We explored critical nuclei in van der Waals fluids within cylindrical capillaries using density functional theory. Our findings reveal multiple nucleation pathways and confirm classical capillarity theory

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Area of Science:

  • Thermodynamics
  • Physical Chemistry
  • Materials Science

Background:

  • Understanding liquid-vapor transitions is crucial for various industrial processes.
  • Confined fluids exhibit unique phase behaviors compared to bulk systems.
  • Nucleation phenomena in porous materials are complex and require advanced theoretical models.

Purpose of the Study:

  • To investigate the properties of critical nuclei in van der Waals fluids confined to cylindrical capillaries.
  • To analyze the influence of pore size, surface field, and supersaturation on nucleation pathways.
  • To evaluate the accuracy of classical capillarity theory in confined systems.

Main Methods:

  • Local density functional theory (DFT) with square gradient approximation.
  • Modeling of critical nuclei for liquid-vapor phase transitions.
  • Analysis of nucleation pathways including axisymmetric and asymmetric structures.

Main Results:

  • Identified at least three distinct nucleation pathways: annular bumps, lenses, and asymmetric droplets.
  • Demonstrated that morphological transitions are driven by zero compressibility states within the capillary.
  • Showcased the accuracy of classical capillarity theory when line tension is considered.

Conclusions:

  • Classical capillarity theory, with line tension, accurately predicts nucleation work in cylindrical pores.
  • The study provides insights into the fundamental mechanisms of nucleation in confined geometries.
  • This research contributes to the understanding of phase transitions in porous materials.

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