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Related Concept Videos

Phase Transitions: Melting and Freezing02:39

Phase Transitions: Melting and Freezing

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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The physical form of a substance changes on changing its temperature. For example, raising the temperature of a liquid causes the liquid to vaporize (convert into vapor). The process is called vaporization—a surface phenomenon. Vaporization occurs when the thermal motion of the molecules overcome the intermolecular forces, and the molecules (at the surface) escape into the gaseous state. When a liquid vaporizes in a closed container, gas molecules cannot escape. As these gas phase molecules...
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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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Published on: June 7, 2018

Simulating thermal motion in crystalline phase-I ammonia.

Anthony M Reilly1, Scott Habershon, Carole A Morrison

  • 1School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, United Kingdom.

The Journal of Chemical Physics
|April 15, 2010
PubMed
Summary

Path-integral molecular dynamics simulations reveal quantum effects in crystalline ammonia. Adjusting density functional theory results with these findings corrects previous overestimations of thermal motion and bond length.

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Last Updated: Jun 13, 2026

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Area of Science:

  • Computational chemistry and condensed matter physics.
  • Investigating quantum mechanical effects in crystalline solids.

Background:

  • Crystalline ammonia (phase-I) simulations require accurate modeling of molecular behavior.
  • Previous structural refinements may have inaccuracies in thermal motion and bond length estimations.

Purpose of the Study:

  • To simulate phase-I crystalline ammonia using path-integral molecular dynamics.
  • To evaluate quantum-mechanical effects on average geometry and vibrational properties.
  • To refine existing simulation data by incorporating these quantum effects.

Main Methods:

  • Utilizing path-integral molecular dynamics (PIMD) with an empirical force field.
  • Performing high-temperature density functional theory (DFT) simulations.
  • Adjusting DFT output with PIMD-derived quantum mechanical corrections.

Main Results:

  • PIMD simulations provided insights into quantum effects in crystalline ammonia.
  • Adjusted DFT results align with recent powder neutron diffraction data.
  • Identified overestimation of thermal motion and N-{H/D} bond length in original refinement.

Conclusions:

  • Path-integral molecular dynamics is effective for simulating crystalline ammonia.
  • Quantum mechanical effects significantly influence the structural parameters.
  • The study refines the understanding of crystalline ammonia structure and dynamics.