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Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
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Some solids can transition directly into the gaseous state, bypassing the liquid state, via a process known as sublimation. At room temperature and standard pressure, a piece of dry ice (solid CO2) sublimes, appearing to gradually disappear without ever forming any liquid. Snow and ice sublimate at temperatures below the melting point of water, a slow process that may be accelerated by winds and the reduced atmospheric pressures at high altitudes. When solid iodine is warmed, the solid sublimes...
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Whether solid, liquid, or gas, a substance's state depends on the order and arrangement of its particles (atoms, molecules, or ions). Particles in the solid pack closely together, generally in a pattern. The particles vibrate about their fixed positions but do not move or squeeze past their neighbors. In liquids, although the particles are closely spaced, they are randomly arranged. The position of the particles are not fixed—that is, they are free to move past their neighbors to...
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Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
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Heating a crystalline solid increases the average energy of its atoms, molecules, or ions, and the solid gets hotter. At some point, the added energy becomes large enough to partially overcome the forces holding the molecules or ions of the solid in their fixed positions, and the solid begins the process of transitioning to the liquid state or melting. At this point, the temperature of the solid stops rising, despite the continual input of heat, and it remains constant until all of the solid is...
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Network Covalent Solids02:18

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Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
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Mechanisms of Nucleation and Solid-Solid-Phase Transitions in Triblock Janus Assemblies.

Hossein Eslami1,2, Ali Gharibi2, Florian Müller-Plathe1

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Summary

Unbiased simulations reveal a two-step nucleation mechanism for kagome lattices from triblock Janus particles. Multiple nuclei form, with grain boundary unification involving melting and re-nucleation, matching experimental findings.

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Area of Science:

  • Soft Matter Physics
  • Materials Science
  • Computational Chemistry

Background:

  • Understanding nanoparticle self-assembly is crucial for designing advanced materials.
  • Triblock Janus particles offer unique properties due to their asymmetric structure.
  • Simulating nucleation and phase transitions requires accurate modeling of particle interactions.

Purpose of the Study:

  • To simulate the nucleation and solid-solid phase transitions of triblock Janus particles in 2D layers.
  • To investigate the self-assembly mechanisms without imposing a priori pathways using unbiased simulations.
  • To compare unbiased simulation results with experimental data and previous biased simulations.

Main Methods:

  • Developed a detailed model of triblock Janus particles, including core details, surface charges, and hydrophobic patches.
  • Incorporated explicit solvent and substrate, accounting for hydrodynamic and many-body interactions.
  • Employed many-body dissipative particle dynamics (MDPD) for free (unbiased) simulations.

Main Results:

  • Detected a two-step nucleation mechanism for kagome lattice formation, consistent with experiments.
  • Observed the emergence of multiple nuclei, leading to grain boundaries with aligned and misaligned facets.
  • Characterized nucleus unification via melting and re-nucleation, and identified incomplete nucleation/growth due to system strain.

Conclusions:

  • Unbiased simulations provide a detailed pathway for Janus particle self-assembly, revealing complex nucleation dynamics.
  • The study confirms a two-step mechanism for both initial nucleation and solid-solid phase transitions (hexagonal-to-kagome).
  • Findings align with experimental observations of incomplete nucleation and growth, highlighting the importance of unbiased simulation approaches.