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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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X-Ray Crystallography to Study the Oligomeric State Transition of the Thermotoga maritima M42 Aminopeptidase TmPep1050
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Temperature-accelerated method for exploring polymorphism in molecular crystals based on free energy.

Tang-Qing Yu1, Mark E Tuckerman

  • 1Department of Chemistry, New York University, New York, 10003, USA. tqy200@nyu.edu

Physical Review Letters
|July 30, 2011
PubMed
Summary

This study introduces an efficient molecular dynamics method to identify and rank crystal polymorphs. The new approach uses high temperature and adiabatic decoupling to accurately determine Gibbs free energy, resolving long-standing controversies in materials science.

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Area of Science:

  • Solid-state chemistry and materials science
  • Computational chemistry and molecular modeling

Background:

  • Polymorphism, the ability of a compound to form multiple crystal structures, is crucial for pharmaceuticals and high-energy materials.
  • Accurate thermodynamic ranking of polymorphs is essential for material design and application.

Purpose of the Study:

  • To develop an efficient molecular dynamics method for rapid identification and thermodynamic ranking of polymorphs.
  • To apply the method to resolve controversies regarding solid benzene polymorphism.

Main Methods:

  • Employing molecular dynamics simulations at high temperatures.
  • Utilizing adiabatic decoupling of simulation cell parameters.
  • Sampling Gibbs free energy landscapes of polymorphs.

Main Results:

  • An efficient method for identifying and ranking polymorphs was successfully developed.
  • The method provides accurate thermodynamic data for different crystal structures.
  • A proposed resolution to the long-standing controversy surrounding the benzene II structure.

Conclusions:

  • The developed molecular dynamics method offers an efficient route to study and rank polymorphs.
  • This approach has significant implications for the development of new pharmaceuticals and high-energy materials.
  • The study provides new insights into the polymorphism of solid benzene.