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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Saturated random packing built of arbitrary polygons under random sequential adsorption protocol.

Michał Cieśla1, Piotr Kubala1, Ge Zhang2

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|January 23, 2020
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Summary
This summary is machine-generated.

This study introduces an algorithm for generating random sequential adsorption (RSA) packings of any polygons. It found the highest packing density for specific triangles, aiding the study of random packing properties.

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Area of Science:

  • Physics
  • Materials Science
  • Computational Science

Background:

  • Random packings are a significant area of research with various applications.
  • Efficient numerical algorithms are crucial for studying random packing properties.
  • Previous work focused on regular polygons, necessitating a broader approach.

Purpose of the Study:

  • To develop a novel algorithm for generating strictly saturated random packings of arbitrary polygons using the random sequential adsorption (RSA) protocol.
  • To determine the packing fractions for arbitrary triangles and identify configurations with maximal density.
  • To analyze microstructural properties, growth kinetics, and statistical distributions within these packings.

Main Methods:

  • An algorithm was developed based on G. Zhang's work to generate saturated random packings of any polygons.
  • The algorithm was applied to study packings of arbitrary triangles.
  • Simulations were performed to analyze packing fractions, microstructures, growth kinetics, and saturation properties.

Main Results:

  • A new algorithm successfully generates strictly saturated random packings for any polygon type.
  • The highest mean packing density observed was 0.552814±0.000063 for triangles with side lengths 0.63:1:1.
  • Analysis included microstructural characteristics, growth dynamics, and distributions of packing fractions and iterations to saturation.

Conclusions:

  • The developed algorithm provides a powerful tool for studying random packings of diverse polygonal shapes.
  • Specific triangle geometries yield maximal packing densities, offering insights into optimal packing configurations.
  • The study contributes to understanding the fundamental properties and formation dynamics of random sequential adsorption packings.