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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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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Entropy behavior in cluster melting.

R Stephen Berry1, Boris M Smirnov

  • 1Department of Chemistry, The University of Chicago, 929 East 57th St., Chicago, Illinois 60637, USA. berry@uchicago.edu

The Journal of Chemical Physics
|February 19, 2009
PubMed
Summary
This summary is machine-generated.

This study analyzes atomic cluster excitations, revealing how vibrational anharmonicity and temperature-dependent entropy jumps impact cluster thermodynamics, particularly in phase coexistence regions.

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10:37

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Published on: January 9, 2014

Area of Science:

  • Thermodynamics
  • Statistical Mechanics
  • Computational Chemistry

Background:

  • Understanding cluster behavior is crucial for materials science and chemical physics.
  • Configurational and thermal excitations govern cluster dynamics and phase transitions.

Purpose of the Study:

  • To analyze configurational excitations in atomic clusters using microcanonical and canonical ensembles.
  • To evaluate the anharmonicity coefficient and entropy jump in a 13-atom Lennard-Jones cluster.
  • To elucidate the role of anharmonicity and temperature-dependent entropy in cluster thermodynamics.

Main Methods:

  • Computer simulations of a 13-atom Lennard-Jones cluster.
  • Analysis of microcanonical and canonical ensembles.
  • Classification of cluster excitations into configurational and thermal types.

Main Results:

  • The anharmonicity coefficient of atomic vibrations was evaluated.
  • The entropy jump was analyzed as a function of temperature.
  • The significance of anharmonicity and temperature-dependent entropy in phase coexistence was demonstrated.

Conclusions:

  • Anharmonicity of atomic vibrations plays a key role in cluster thermodynamics.
  • The temperature dependence of the entropy jump is critical for understanding phase coexistence in clusters.