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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: Solid–Solution Equilibria01:10

Recrystallization: Solid–Solution Equilibria

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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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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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Factors Affecting Dissolution: Polymorphism, Amorphism and Pseudopolymorphism01:21

Factors Affecting Dissolution: Polymorphism, Amorphism and Pseudopolymorphism

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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...
354
Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

9.7K
The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
Imagine taking a large number of identical...
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Updated: Aug 3, 2025

Automated Protocols for Macromolecular Crystallization at the MRC Laboratory of Molecular Biology
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Automated Protocols for Macromolecular Crystallization at the MRC Laboratory of Molecular Biology

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A comprehensive modeling approach for polymorph selection in Lennard-Jones crystallization.

Pelin S Bulutoglu1, Akshat S Zalte2, Nandkishor K Nere3

  • 1Davidson School of Chemical Engineering, Purdue University, West Lafayette, Indiana 47907-2100, USA.

The Journal of Chemical Physics
|April 8, 2023
PubMed
Summary

Polymorph selection in crystallization is not determined at nucleation but by cluster size, challenging classical models. Post-nucleation events are crucial for final crystal structures in systems like the Lennard-Jones fluid.

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Area of Science:

  • Materials Science
  • Chemical Engineering
  • Computational Chemistry

Background:

  • Polymorph selection, predicting crystal structures during crystallization, is vital for manufacturing targeted solid properties.
  • Understanding nucleation thermodynamics and kinetics is key to polymorph selection.
  • Post-nucleation events like crystal growth and transformation also influence final crystal structures.

Purpose of the Study:

  • To investigate the nucleation kinetics of the Lennard-Jones (LJ) fluid, focusing on the competition between FCC and HCP crystal structures.
  • To determine when polymorph selection occurs during the crystallization process.
  • To develop a comprehensive population balance modeling (PBM) approach for polymorph selection.

Main Methods:

  • Employed molecular dynamics (MD) simulations to study LJ fluid nucleation.
  • Utilized 2D free energy calculations to analyze nucleation pathways.
  • Developed and applied a population balance modeling (PBM) approach incorporating nucleation and post-nucleation kinetics.

Main Results:

  • Polymorph selection occurs after nucleation, when cluster sizes exceed the critical size, contradicting classical nucleation theory.
  • A structure-dependent nucleation rate was accurately estimated using 2D free energy surfaces and MD-derived diffusion coefficients.
  • The proposed PBM accurately predicted the polymorphic distribution in LJ system crystals generated via MD simulations.

Conclusions:

  • The classical nucleation mechanism, assuming independent nucleation of ideal polymorphs, is insufficient for systems exhibiting non-classical nucleation.
  • Post-nucleation kinetic events play a critical role in determining the final crystal structures, especially in non-classical nucleation scenarios.
  • The developed PBM offers a robust framework for predicting polymorph selection by integrating nucleation and post-nucleation kinetics.