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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...
Crystallographic Point Groups01:29

Crystallographic Point Groups

Crystallographic point groups represent the various symmetry operations that can occur within crystals. They are unique in that at least one point will always remain unchanged during these actions. For instance, consider the triclinic system. This system, devoid of any axis or plane of symmetry, aligns with the C1 and Ci point groups.where Cᵢ is characterized solely by a center of inversion.Contrastingly, the monoclinic system introduces an element of symmetry. This system with one plane and...
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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Related Experiment Video

Updated: Jun 1, 2026

Microcrystallography of Protein Crystals and In Cellulo Diffraction
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Published on: July 21, 2017

A powerful computational crystallography method to study ice polymorphism.

M Cogoni1, B D'Aguanno, L N Kuleshova

  • 1CRS4, Center for Advanced Studies, Research and Development in Sardinia, Edificio 1 - Parco Scientifico e Tecnologico della Sardegna, 09010 Pula (CA), Italy. mcogoni@crs4.it

The Journal of Chemical Physics
|June 7, 2011
PubMed
Summary
This summary is machine-generated.

Molecular dynamics (MD) simulations reveal structural properties of ice crystals. A new computational protocol accurately identifies 16 ice phases and their stability using an advanced interaction potential.

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Area of Science:

  • Computational physics
  • Materials science
  • Crystallography

Background:

  • Investigating the structural properties of ice crystals is crucial for understanding water's complex behavior under varying conditions.
  • Classical molecular dynamics (MD) simulations offer a powerful computational approach to study condensed matter systems.

Purpose of the Study:

  • To investigate the structural properties of various ice crystal phases using classical molecular dynamics (MD) simulations.
  • To develop and validate a computational protocol for identifying and analyzing ice polymorphs.
  • To assess the relative stability of different ice phases.

Main Methods:

  • Standard MD simulations were performed using a recently developed classical interaction potential for water.
  • A computational protocol involving a clustering approach was applied to analyze simulated powder diagrams of ice polymorphs.
  • The interaction potential was derived from neutron scattering data and accounts for phenomena like proton hopping.

Main Results:

  • The study successfully described most known ice structures within the water phase diagram.
  • The interaction potential accurately predicted the relative stability of 16 different ice phases.
  • The proposed computational protocol demonstrated suitability for automated crystal structure identification.

Conclusions:

  • The employed classical interaction potential effectively models various ice structures and their relative stabilities.
  • The developed computational protocol offers an efficient method for automated identification of ice crystal structures.
  • This work advances the computational study of water ice polymorphs.