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Related Concept Videos

X-ray Crystallography02:18

X-ray Crystallography

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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 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.
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Molecular Models02:00

Molecular Models

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Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
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Metallic Solids02:37

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Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
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Molecules have characteristic shapes that are crucial for their function. The arrangement of various electron groups around the central atom dictates their molecular geometry. Electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between the electron pairs by maximizing the distance between them. The valence electrons form either bonding pairs, located primarily between bonded atoms, or lone pairs.
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Chirality is most prevalent in carbon-based tetrahedral compounds, but this important facet of molecular symmetry extends to sp3-hybridized nitrogen, phosphorus and sulfur centers, including trivalent molecules with lone pairs. Here, the lone pair behaves as a functional group in addition to the other three substituents to form an analogous tetrahedral center that can be chiral.
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Updated: Oct 4, 2025

Combining X-Ray Crystallography with Small Angle X-Ray Scattering to Model Unstructured Regions of Nsa1 from S. Cerevisiae
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Structure modeling and quantitative X-ray diffraction of C-(A)-S-H.

Karsten Mesecke1,2, Laurence N Warr2, Winfried Malorny1

  • 1Hochschule Wismar, Philipp-Müller-Straße 14, 23966 Wismar, Germany.

Journal of Applied Crystallography
|February 11, 2022
PubMed
Summary

New structure models improve quantitative X-ray diffraction for nanocrystalline calcium silicate hydrate (C-S-H) and its variants. This advancement aids in analyzing cement concrete and autoclaved aerated concrete, enabling precise phase quantification.

Keywords:
C-(A)-S-HTOPAScalcium silicate hydratessupercell approach

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Area of Science:

  • Materials Science
  • Crystallography
  • Nanotechnology

Background:

  • Quantitative X-ray diffraction (XRD) of nanocrystalline calcium silicate hydrate (C-S-H) and aluminium-substituted variants (C-A-S-H) is challenging due to inadequate structure models.
  • Existing models fail to capture nanostructural complexities crucial for accurate analysis.

Purpose of the Study:

  • To develop advanced atomistic structure models for nanocrystalline C-S-H and C-A-S-H.
  • To improve the accuracy of phase quantification and structural site refinement using XRD.
  • To apply these models to autoclaved aerated concrete (AAC) and hydrothermal reactions.

Main Methods:

  • Combined atomistic structure models derived from tobermorite with a supercell approach using TOPAS software.
  • Incorporated nanostructural features: isolated layers, turbostratic disorder, and fibrils.
  • Utilized scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDX) for morphology and composition analysis.
  • Applied quantitative XRD with corundum as an internal standard and conducted in situ XRD experiments under hydrothermal conditions.

Main Results:

  • Accurately simulated characteristic reflections and asymmetric bands of C-S-H/C-A-S-H, surpassing previous methods.
  • SEM confirmed fibrillar morphology; EDX determined Ca/Si ratios between 1.31-1.35 for intermediate C-(A)-S-H.
  • Quantified 20-30 wt% C-(A)-S-H with Ca/Si ratios < 1.0 in industrially produced AAC.

Conclusions:

  • The developed structure models significantly advance the quantitative analysis of C-S-H and related materials.
  • The supercell approach offers a universally applicable method for studying other nanocrystalline materials.
  • This methodology enhances the understanding of Portland cement concrete, AAC, and hydrothermal reactions.