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Related Concept Videos

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

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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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Determination of Crystal Structures01:29

Determination of Crystal Structures

122
In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...
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Precipitation Processes01:12

Precipitation Processes

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The experimental conditions in a gravimetric analysis should be optimized to maximize the particle size and purity of the obtained precipitate. Ideally, the concentration of the precipitating reagent should be low with effective stirring to maintain low relative supersaturation for the growth of large crystals. In homogeneous precipitation, the precipitant is slowly generated by a chemical reaction in the solution to avoid local reagent excesses. For example, urea decomposes gradually to...
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Updated: Apr 15, 2026

Optimization of Crystal Growth for Neutron Macromolecular Crystallography
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Optimization of Crystal Growth for Neutron Macromolecular Crystallography

Published on: March 13, 2021

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Metadynamics studies of crystal nucleation.

Federico Giberti1, Matteo Salvalaglio2, Michele Parrinello3

  • 1Department of Chemistry and Applied Biosciences, ETH Zurich, CH-8092 Zurich, Switzerland.

Iucrj
|April 14, 2015
PubMed
Summary

Metadynamics, an enhanced sampling technique, overcomes limitations of standard molecular dynamics for simulating crystallization nucleation. This review covers metadynamics principles and its application in studying crystal nucleation events.

Keywords:
crystallizationenhanced samplingmetadynamicsmolecular modellingnucleation

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Area of Science:

  • Computational chemistry and materials science.
  • Focus on molecular simulations and phase transitions.

Background:

  • Crystallization processes involve activated events and long timescales.
  • Standard molecular dynamics struggles to efficiently simulate nucleation due to these characteristics.

Purpose of the Study:

  • To review the application of metadynamics for simulating crystal nucleation.
  • To outline metadynamics principles and suitable order parameters for nucleation sampling.

Main Methods:

  • Utilizing metadynamics, an enhanced sampling technique.
  • Employing various order parameters to describe and sample nucleation events.
  • Reviewing recent simulation results in crystal nucleation.

Main Results:

  • Metadynamics effectively overcomes timescale limitations in simulating nucleation.
  • Identified and discussed relevant order parameters for sampling nucleation.
  • Summarized recent advancements in metadynamics-based crystal nucleation studies.

Conclusions:

  • Metadynamics is a powerful tool for investigating crystallization nucleation.
  • The technique enables efficient simulation of phase transitions involving crystal formation.
  • Advances in metadynamics continue to enhance understanding of nucleation processes.