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Related Concept Videos

Determination of Crystal Structures01:29

Determination of Crystal Structures

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...
X-ray Diffraction of Biological Samples01:10

X-ray Diffraction of Biological Samples

X-ray diffraction or XRD is an analytical tool that utilizes X-rays to study ordered structures such as crystalline organic and inorganic samples, polycrystalline materials, proteins, carbohydrates, and drugs.
According to Bragg's law, when X-rays strike the sample positioned on a stage, the rays are  scattered by the electron clouds around the sample atoms. The  X-ray diffraction or scattering is caused by constructive interference of the X-ray waves that reflect off the internal crystal...
X-ray Crystallography02:18

X-ray Crystallography

The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...

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X-ray Powder Diffraction in Conservation Science: Towards Routine Crystal Structure Determination of Corrosion Products on Heritage Art Objects
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VARICELLA: a variable-cell direct space method for structure determination from powder diffraction data.

Arnaldo Rapallo1

  • 1Istituto per lo Studio delle Macromolecole del CNR, Via E. Bassini 15, 20133 Milano, Italy. a.rapallo@ismac.cnr.it

The Journal of Chemical Physics
|August 7, 2009
PubMed
Summary
This summary is machine-generated.

This study introduces a novel direct space method for powder diffraction structure determination. The hybrid Monte Carlo approach with variable cell parameters efficiently explores potential crystal structures.

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Area of Science:

  • Crystallography
  • Materials Science
  • Computational Chemistry

Background:

  • Powder diffraction is a key technique for crystal structure determination.
  • Direct space methods offer an alternative to reciprocal space approaches.
  • Flexible molecular models and advanced algorithms are needed for complex structures.

Purpose of the Study:

  • To propose a direct space method for crystal structure determination from powder diffraction data.
  • To develop a robust algorithm capable of handling flexible molecular models and variable cell parameters.
  • To validate the method using a known complex crystal structure.

Main Methods:

  • A hybrid Monte Carlo algorithm is employed for generating molecular conformations.
  • Sampling is performed in a modified multicanonical statistical ensemble.
  • An acceptance-rejection criterion combines a disagreement factor and modified crystal energy.

Main Results:

  • The method successfully determines crystal structures from powder diffraction data.
  • Variable cell parameters and zero shift are effectively optimized.
  • A parallel version of the algorithm enhances the exploration of diverse structural solutions.
  • The method was validated using a 3-ethyl 2,3-exo-disyndiotactic norbornene heptamer crystal.

Conclusions:

  • The proposed direct space method is effective for crystal structure determination using powder diffraction.
  • The algorithm's ability to handle flexible models and variable cell parameters makes it versatile.
  • The parallel implementation offers significant advantages for exploring complex structural landscapes.