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Related Concept Videos

Crystal Growth: Principles of Crystallization01:25

Crystal Growth: Principles of Crystallization

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 – the...

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Related Experiment Video

Updated: May 21, 2026

Optimizing the Growth of Endothiapepsin Crystals for Serial Crystallography Experiments
09:52

Optimizing the Growth of Endothiapepsin Crystals for Serial Crystallography Experiments

Published on: February 4, 2021

Predicting patchy particle crystals: variable box shape simulations and evolutionary algorithms.

Emanuela Bianchi1, Günther Doppelbauer, Laura Filion

  • 1Institut für Theoretische Physik and Center for Computational Materials Science (CMS), Technische Universität Wien, Wiedner Hauptstraße 8-10, A-1040 Vienna, Austria.

The Journal of Chemical Physics
|June 16, 2012
PubMed
Summary
This summary is machine-generated.

This study systematically investigated crystal structures for patchy particle models. Both Monte Carlo simulations and evolutionary algorithms proved equally successful in predicting crystalline phases.

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On-Chip Crystallization and Large-Scale Serial Diffraction at Room Temperature
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Related Experiment Videos

Last Updated: May 21, 2026

Optimizing the Growth of Endothiapepsin Crystals for Serial Crystallography Experiments
09:52

Optimizing the Growth of Endothiapepsin Crystals for Serial Crystallography Experiments

Published on: February 4, 2021

On-Chip Crystallization and Large-Scale Serial Diffraction at Room Temperature
07:42

On-Chip Crystallization and Large-Scale Serial Diffraction at Room Temperature

Published on: March 11, 2022

Area of Science:

  • Computational physics and materials science, focusing on soft matter systems.

Background:

  • Patchy particle models are crucial for understanding self-assembly in complex fluids.
  • Predicting the emergent crystalline structures from these models is computationally challenging.

Purpose of the Study:

  • To systematically investigate candidate crystal structures for various patchy particle models.
  • To compare the efficacy of two distinct computational algorithms for crystal structure prediction.

Main Methods:

  • Utilized Monte Carlo simulations within the isobaric-isothermal (NPT) ensemble.
  • Employed an optimization technique inspired by evolutionary algorithms.

Main Results:

  • Both Monte Carlo simulations and evolutionary algorithms yielded consistent results for crystalline phases.
  • The systematic investigation identified stable crystalline structures for the considered patchy particle models.

Conclusions:

  • The study validates the reliability of both Monte Carlo and evolutionary algorithms for predicting patchy particle crystal structures.
  • Consistent findings across methods enhance confidence in the predicted crystalline phases.