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Daily Transfers, Archiving Populations, and Measuring Fitness in the Long-Term Evolution Experiment with Escherichia coli
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Core-shell vs. multi-shell formation in nanoalloy evolution from disordered configurations.

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Gold-cobalt, silver-nickel, and silver-copper nanoparticles evolve towards equilibrium, showing phase separation and core@shell structures. Equilibration pathways differ quantitatively and qualitatively across these alloy nanoparticles.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Nanotechnology

Background:

  • Alloy nanoparticles are crucial for catalysis and electronics.
  • Understanding their equilibrium structures is key to controlling properties.
  • Previous studies often focused on simpler binary systems.

Purpose of the Study:

  • To investigate the equilibrium pathways of AuCo, AgNi, and AgCu nanoparticles.
  • To analyze the influence of composition on nanoparticle evolution.
  • To identify similarities and differences in phase separation and surface segregation.

Main Methods:

  • Molecular dynamics simulations were employed.
  • Nanoparticles of approximately 2.5 nm were simulated.
  • Temperatures ranged from 300 K to 700 K.

Main Results:

  • All studied nanoparticles exhibited phase separation and formed core@shell structures.
  • Equilibration times varied significantly, with AgCu being the slowest.
  • Qualitative differences included geometric transformations and distinct metastable ordering.
  • Surface segregation rates depended on nanoparticle geometry (icosahedral vs. fcc).

Conclusions:

  • AuCo, AgNi, and AgCu nanoparticles share a tendency for phase separation and core@shell formation.
  • Equilibration dynamics are unique to each alloy system.
  • Geometric structure plays a role in the kinetics of surface segregation.