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Polymer Classification: Crystallinity01:21

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.
Crystalline domains are the regions where polymer chains are aligned in an orderly manner and held together in proximity by intermolecular forces. For example, chains in the crystalline domains of polyethylene and nylon are bound together by van der Waals...
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Step growth polymerization involves bi or multifunctional monomers. Bifunctional monomers react to form linear step growth polymers, whereas multifunctional monomers react to form non-linear or branched polymers.
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The extent of the...
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Factors Affecting Dissolution: Polymorphism, Amorphism and Pseudopolymorphism01:21

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Polymorphism refers to the existence of a drug substance in multiple crystalline forms, known as polymorphs. Recently, this term has been expanded to include solvates (forms containing a solvent), amorphous forms (non-crystalline forms), and desolvated solvates (forms from which the solvent has been removed).
Some polymorphic crystals possess lower aqueous solubility than their amorphous counterparts, leading to incomplete absorption. For instance, the oral suspension of Chloramphenicol, which...
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Polymers: Molecular Weight Distribution01:10

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For any given polymer, the weight average molecular weight (Mw) is higher than, if not equal to, the number average molecular weight (Mn). The only situation in which the weight average molecular weight and the number average molecular weight are equal is when a polymer consists only of chains with equal molecular weight. However, this never happens in a synthetic polymer, since it is difficult to control the polymerization process up to a molecular level with accuracy to a hundred percent.
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Updated: Sep 11, 2025

Author Spotlight: Eco-friendly Photoluminescent Textile Authentication with Curcumin
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Thermal Behavior and Local Structural Organization in Curcumin Polymorphs' Bulk Phase: A Molecular Dynamics

Artem Shagurin1,2,3, Michael G Kiselev3, Pal Jedlovszky4

  • 1CNRS UMR 8516 - LASIRe - Laboratoire Avancé de Spectroscopie pour les Interactions la Réactivité et l'environnement, University of Lille, Lille 59000, France.

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|August 13, 2025
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Summary

Curcumin (CUR) polymorphism is driven by molecular conformation and packing. Molecular dynamics simulations reveal polymorph-specific thermal behavior and stability, with cooling leading to amorphous states, not recrystallization.

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Area of Science:

  • Solid-state chemistry
  • Computational materials science
  • Molecular dynamics simulations

Background:

  • Curcumin (CUR) is a bioactive compound known for its polymorphism.
  • Distinct crystalline forms of CUR exhibit unique conformational and thermophysical properties.
  • Understanding these properties is crucial for controlling its phase transitions.

Purpose of the Study:

  • To investigate the thermal behavior, local structural organization, and polymorph-specific stability of CUR in the bulk phase using molecular dynamics simulations.
  • To evaluate and refine classical force fields for accurate simulation of CUR.
  • To elucidate the interplay between molecular conformation, packing, and interactions in CUR's polymorphic behavior.

Main Methods:

  • Molecular dynamics (MD) simulations were employed to study bulk CUR.
  • Four classical force fields (OPLS-AA, CGENFF, GAFF2, GROMOS) were evaluated against experimental data.
  • Force fields were refined through targeted reparametrization of dihedral angles using DFT data.
  • Structural observables like local density, pair interactions, hydrogen bonding, and molecular orientation were analyzed.

Main Results:

  • The OPLS-AA force field, after refinement, accurately reproduced experimental melting points and conformational distributions.
  • Conformational transitions, packing rearrangements, and fluctuations were observed to occur cooperatively near polymorph-specific temperatures.
  • Disrupted π-π stacking was identified as an early indicator of lattice changes.
  • Cooling simulations resulted in amorphous CUR states, indicating a lack of recrystallization.

Conclusions:

  • Molecular conformation, packing, and directional interactions critically influence CUR's polymorphic behavior.
  • The study provides a mechanistic understanding of phase transitions in flexible molecular solids like CUR.
  • The refined simulation model offers a foundation for controlling CUR's solid-state properties.