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Related Concept Videos

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...
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...
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...
Computed Tomography01:10

Computed Tomography

Tomography refers to imaging by sections. Computed tomography (CT) is a non-invasive imaging technique that uses computers to analyze several cross-sectional X-rays to reveal minute details about structures in the body.
The technique was invented in the 1970s and is based on the principle that as X-rays pass through the body, they are absorbed or reflected at different levels. In the technique, a patient lies on a motorized platform while a computerized axial tomography (CAT) scanner rotates...
Scanning Electron Microscopy01:07

Scanning Electron Microscopy

A scanning electron microscope (SEM) is used to study the surface features of a sample by using an electron beam that scans the sample surface in a two-dimensional manner. Typically, areas between ~1 centimeter to 5 micrometers in width can be imaged. SEM can be used to image bacteria, viruses, tissues as well as larger samples like insects. Conventional SEM gives a magnification ranging from 20X to 30,000X and spatial resolution of 50 to 100 nanometers.
Fundamental Principles
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Related Experiment Video

Updated: Jun 7, 2026

Combining X-Ray Crystallography with Small Angle X-Ray Scattering to Model Unstructured Regions of Nsa1 from S. Cerevisiae
09:15

Combining X-Ray Crystallography with Small Angle X-Ray Scattering to Model Unstructured Regions of Nsa1 from S. Cerevisiae

Published on: January 10, 2018

The complemented system approach: a novel method for calculating the x-ray scattering from computer simulations.

Andrej Lajovic1, Matija Tomšič, Andrej Jamnik

  • 1Faculty of Chemistry and Chemical Technology, University of Ljubljana, Aškerčeva 5, SI-1000 Ljubljana, Slovenia.

The Journal of Chemical Physics
|November 9, 2010
PubMed
Summary

Calculating x-ray scattering for finite simulated systems is challenging. A new method complements particle surroundings with an average image, preserving configuration data and yielding artifact-free scattering curves across arbitrary scales.

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Combining X-Ray Crystallography with Small Angle X-Ray Scattering to Model Unstructured Regions of Nsa1 from S. Cerevisiae
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Published on: January 10, 2018

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Assembly and Characterization of Polyelectrolyte Complex Micelles

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Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering
07:19

Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering

Published on: November 5, 2018

Area of Science:

  • Materials Science
  • Computational Physics
  • X-ray Scattering Analysis

Background:

  • Accurate calculation of X-ray scattering from simulated models is crucial for understanding material properties.
  • Finite-size effects in simulations present a significant challenge, often leading to artifacts in scattering data.
  • Existing methods may involve intermediate steps like pair distribution functions, potentially losing information.

Purpose of the Study:

  • To address the finite-size problem in X-ray scattering calculations of simulated systems.
  • To introduce a novel method that directly processes particle configurations, preserving all data.
  • To evaluate the performance and efficiency of the new method against established techniques.

Main Methods:

  • Development of a novel method based on the Rayleigh-Debye-Gans approximation.
  • The method complements the missing surroundings of each particle with an average system image.
  • Direct operation on particle configurations, avoiding intermediate data processing steps.

Main Results:

  • The new method effectively sidesteps finite-size issues in X-ray scattering calculations.
  • Scattering curves generated are free of truncation artifacts and exhibit good behavior across arbitrary q-scales.
  • Computational efficiency tests position the new method relative to reciprocal lattice, brute force, and Fourier transform approaches.

Conclusions:

  • The presented complemented system approach offers a robust solution for X-ray scattering from finite simulated systems.
  • This method preserves complete information from configurations and provides high-quality scattering data.
  • It represents a significant advancement in computational materials science and structural analysis.