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Monte Carlo Study of Chemically Associating Polymerizing Two-Dimensional Fluids

Duda1, Trokhymchuk, Sokolowski

  • 1Instituto de Quimica, UNAM, Circuito Exterior, Coyoacan, Mexico, D.F., 04510, Mexico

Journal of Colloid and Interface Science
|November 21, 1997
PubMed
Summary

NVT Monte Carlo simulations reveal that two-dimensional fluids with specific attractive sites can polymerize into chains and rings. The resulting structures depend on valence angles and association energy, impacting fluid properties.

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Area of Science:

  • Statistical Mechanics
  • Soft Matter Physics
  • Computational Chemistry

Background:

  • Understanding polymerization in confined or reduced dimensions is crucial for materials science.
  • Chemically associating fluids exhibit complex phase behavior and structural properties.
  • Previous models often simplify the geometry and interaction potentials of associating particles.

Purpose of the Study:

  • To investigate the polymerization of two-dimensional (2D) hard discs with two attractive sites.
  • To analyze the structural properties of the resulting polymer chains, rings, and associates.
  • To explore the influence of valence angle, association energy, and fluid density on polymerization.

Main Methods:

  • NVT Monte Carlo (MC) simulations were employed to model the 2D associating fluid.

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  • The model incorporates hard discs with two fixed attractive sites at a specific valence angle.
  • Analysis included cluster formation, bonding fractions, and structural parameters like radius of gyration.

    • Main Results:

    • Polymerization was observed, forming diverse structures including chains, bent chains, and rings.
    • Valence angle and association energy were identified as critical parameters controlling product type and size.
    • Structural properties showed significant dependence on fluid density and association energy.

    Conclusions:

    • The study provides insights into the polymerization behavior of 2D associating fluids.
    • The findings are valuable for developing equations of state for such systems.
    • The detailed structural analysis offers a foundation for designing novel 2D polymeric materials.