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Related Concept Videos

Crystal Growth: Principles of Crystallization01:25

Crystal Growth: Principles of Crystallization

2.1K
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...
2.1K
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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Related Experiment Video

Updated: Jul 24, 2025

Optimizing the Growth of Endothiapepsin Crystals for Serial Crystallography Experiments
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CrystalClear: an open, modular protocol for predicting molecular crystal growth from solution.

Peter R Spackman1, Alvin J Walisinghe1,2, Michael W Anderson1,2

  • 1Curtin Institute for Computation, School of Molecular and Life Sciences, Curtin University GPO Box U1987 Perth Western Australia 6845 Australia peter.spackman@curtin.edu.au.

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|July 7, 2023
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Summary

We developed a new protocol to predict crystal growth energies using minimal inputs like crystal structure and solvent. This method aids in understanding crystal formation and predicting crystal shapes, with open-source software available.

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Area of Science:

  • Crystallography
  • Computational Chemistry
  • Materials Science

Background:

  • Predicting crystal growth and morphology is crucial for materials design.
  • Accurate prediction requires understanding intermolecular interactions and solvation effects.
  • Existing methods may require extensive input or computational resources.

Purpose of the Study:

  • To present a novel, automated protocol for predicting free energies governing molecular crystal growth.
  • To enable rapid generation of interaction energies with minimal input.
  • To facilitate the prediction of crystal shapes and solubilities.

Main Methods:

  • A new protocol for predicting crystal growth free energies.
  • Utilizes crystal structure and solvent as primary inputs.
  • Automated generation of interaction energies, including intermolecular, solvation, and long-range contributions.
  • Application in Monte Carlo simulations with CrystalGrower.

Main Results:

  • Successfully predicted crystal shapes for ibuprofen, adipic acid, and five ROY polymorphs.
  • Demonstrated promising results in predicting crystal morphology.
  • The protocol provides insights into crystal growth interactions and solubility predictions.

Conclusions:

  • The presented protocol offers an efficient and automated approach to predict crystal growth.
  • Minimal input requirements and rapid energy generation make it widely applicable.
  • The open-source software facilitates further research in crystal engineering and materials discovery.