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Solid-angle nearest-neighbor method for size-disperse systems of spheres.

Nydia Roxana Varela-Rosales1,2,3, Michael Engel1

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We developed SANNR, a new method for accurately identifying nearest neighbors in particle simulations, especially for mixtures with varying particle sizes. This approach enhances structural analysis and phase transition detection in complex systems.

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Area of Science:

  • Computational physics
  • Materials science
  • Statistical mechanics

Background:

  • Accurate nearest neighbor identification is crucial for particle-based simulations.
  • Existing parameter-free methods like Voronoi and solid-angle nearest-neighbor (SANN) struggle with particle mixtures of differing sizes.
  • Reliable neighbor detection is key for analyzing local structure and phase transitions.

Purpose of the Study:

  • To introduce SANNR, a generalized SANN algorithm incorporating particle radii for size-sensitive neighbor detection.
  • To evaluate SANNR's performance against established methods in polydisperse systems.
  • To demonstrate SANNR's utility in analyzing complex phase crystallization.

Main Methods:

  • Developed SANNR by integrating particle radii into the solid-angle criterion.
  • Compared SANNR with Voronoi, Laguerre, and SANN in binary and size-disperse sphere mixtures.
  • Utilized Wasserstein distance metrics for quantitative comparison.
  • Applied SANNR to study the crystallization of the AB13 phase.

Main Results:

  • SANNR accurately detects neighbors in size-disperse mixtures, closely matching size-aware Laguerre tessellation.
  • It preserves the geometric continuity characteristic of the SANN algorithm.
  • In AB13 phase crystallization, SANNR improved the detection of local bond-orientational order and global symmetry emergence.

Conclusions:

  • SANNR provides a robust, parameter-free method for nearest neighbor detection in polydisperse and multicomponent systems.
  • It offers a smooth and extensible framework for advanced particle simulation analysis.
  • This method enhances the study of complex materials and phase transitions.