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Crystal Growth: Principles of Crystallization01:25

Crystal Growth: Principles of Crystallization

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Crystallization is a phase transformation process in which crystals are precipitated from a supersaturated solution or formed from other sources. During crystallization, atoms or molecules arrange themselves into a well-defined, rigid crystal lattice to minimize energy.
Initiating crystallization involves manipulating the concentration of the solute and the temperature of the solution. Since crystal growth occurs when the ratio of concentration and solubility of the solute in the solvent...
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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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Updated: Jun 14, 2025

Crystallization of Membrane Proteins in Lipidic Mesophases
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Exploring Carbamazepine Polymorph Crystal Growth in Water by Enhanced Sampling Simulations.

Radost Herboth1, Alexander P Lyubartsev1

  • 1Department of Materials and Environmental Chemistry, Stockholm University, Svante Arrhenius väg 16C, 106 91 Stockholm, Sweden.

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|September 2, 2024
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Summary
This summary is machine-generated.

Investigating carbamazepine (CBZ) polymorphism using molecular dynamics revealed thermodynamic favorability for stable crystal forms (I and III) over the dihydrate. Surface hydrophobicity influences energetics, suggesting nonclassical crystallization pathways for this important pharmaceutical ingredient.

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Area of Science:

  • Pharmaceutical Science
  • Materials Science
  • Computational Chemistry

Background:

  • Carbamazepine (CBZ) exhibits polymorphism, where different crystal forms can significantly impact drug efficacy and bioavailability.
  • Understanding the crystallization pathways of CBZ is crucial for controlling its solid-state properties.

Purpose of the Study:

  • To investigate the thermodynamic favorability of different carbamazepine (CBZ) polymorphs during secondary nucleation.
  • To elucidate the molecular mechanisms governing CBZ crystallization using computational simulations.
  • To identify key factors influencing the preferential formation of specific CBZ crystal forms.

Main Methods:

  • Utilized molecular dynamics simulations with an enhanced sampling scheme to model CBZ adsorption onto surfaces of different polymorphs.
  • Developed a novel approach to compute free energy profiles for molecule adsorption, focusing on orientations aligned with crystal structures.
  • Rescaled adsorption free energy to isolate contributions consistent with crystal growth.

Main Results:

  • Thermodynamic analysis indicated a preference for the most stable polymorphs (Form III and Form I) over the dihydrate.
  • The dihydrate, often the primary crystallization product, showed less favorable thermodynamics, suggesting a nonclassical crystallization pathway.
  • Surface hydrophobicity was identified as a significant factor influencing the energetics of CBZ adsorption and crystal growth.

Conclusions:

  • The study provides a thermodynamic ranking of CBZ polymorphs, offering insights into their growth pathways.
  • Findings suggest that CBZ crystallization may involve nonclassical mechanisms, deviating from simple nucleation and growth.
  • Understanding these molecular pathways is vital for controlling CBZ polymorphism and ensuring consistent drug performance.