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Polymer Classification: Crystallinity

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Unlike ionic or small covalent molecules, polymers do not form crystalline solids due to the diffusion limitations of their long-chain structures. However, polymers contain microscopic crystalline domains separated by amorphous domains.
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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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Recrystallization is a purification technique used to separate impurities from solid compounds. In this technique, no chemical reactions occur. Instead, it exploits physical properties only, specifically, the solubility differences between the desired compound and impurities, either at a single temperature or at different temperatures, and under other selected conditions. The solid-solution equilibrium (solubility equilibrium) of each component in the solution represents a binary phase...
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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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Assessing Polymorph Stability and Phase Transitions at Finite Temperature: Integrating Crystal Structure Prediction,

Gabriela B Correa1,2, Stefanos Konstantinopoulos3, Benjamin I Tan3

  • 1Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556, United States.

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Predicting crystal structures at different temperatures is challenging. This study combines methods to accurately predict phase transitions and stability, improving materials science and pharmaceutical applications.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid-State Physics

Background:

  • Finite-temperature polymorph stability and phase transitions are critical in crystal structure prediction (CSP).
  • Static lattice energy methods neglect vibrational and entropic contributions, limiting their accuracy under real conditions.
  • Molecular dynamics (MD) offers free energy analysis but is computationally expensive for many structures.

Purpose of the Study:

  • To develop and validate a multistage protocol combining CSP, harmonic approximation lattice dynamics (HA-LD), and MD for enhanced finite-temperature polymorph prediction.
  • To accurately predict phase transitions and stability of crystal structures, overcoming limitations of individual methods.

Main Methods:

  • A multistage protocol integrating zeroth-order CSP, HA-LD for prescreening, and MD with pseudosupercritical path (PSCP) for detailed free energy analysis.
  • Application to tetracyanoethylene (TCNE) to assess the cubic-monoclinic enantiotropic transition and melting point.
  • Prescreening 100 lowest-energy structures using HA-LD, followed by in-depth analysis of five candidates via MD-PSCP.

Main Results:

  • The protocol successfully predicted the cubic-monoclinic enantiotropic transition of TCNE at 322 K (experimental range: 292-326 K).
  • The melting temperature of the monoclinic form was estimated with <10 K deviation from experimental values.
  • MD-PSCP captured anharmonic and thermal expansion effects, improving stability predictions over HA-LD.

Conclusions:

  • The combined CSP, HA-LD, and MD-PSCP protocol offers a practical and accurate framework for finite-temperature polymorph prediction.
  • This approach overcomes the computational limitations of MD alone, enabling the assessment of a larger number of structures.
  • The findings are crucial for materials and pharmaceutical applications where thermal effects significantly influence crystal behavior.