Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

X-ray Diffraction of Biological Samples01:10

X-ray Diffraction of Biological Samples

4.7K
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...
4.7K
X-ray Crystallography02:18

X-ray Crystallography

25.8K
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...
25.8K
Interference and Diffraction02:18

Interference and Diffraction

51.8K
Interference is a characteristic phenomenon exhibited by waves. When two electromagnetic waves interact with their peaks and troughs coinciding, a resulting wave with enhanced amplitude is produced. This is known as constructive interference. In this case, the two waves interacting are in phase with each other.
51.8K
What is Energy?04:10

What is Energy?

58.4K
The universe is composed of matter in different forms, and all forms of matter contain energy.  The different forms of energy on Earth originate from the Sun — the ultimate energy source. Plants capture light energy from the Sun, and, via the process of photosynthesis, convert it into chemical energy. This stored energy from plants can be harnessed in many ways. For example, eating plant products as food provides energy for our body to function, and burning wood or coal (fossilized...
58.4K
GIS Software, Hardware, and Sources of GIS Data01:23

GIS Software, Hardware, and Sources of GIS Data

759
A Geographic Information System (GIS) combines specialized software and hardware to effectively manage, analyze, and present spatial and related data. GIS software includes critical functionalities such as a user interface for easy navigation, database management tools for handling spatial and attribute data, and data retrieval features for efficient access. Analytical tools transform raw data into insights, while display functions produce maps and reports in various formats for effective...
759
Energy Basics02:27

Energy Basics

47.3K
Chemical reactions, such as those that occur when you light a match, involve changes in energy as well as matter.
47.3K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Additive-driven microwave crystallization of tyramine polymorphs and salts: a quantum crystallography perspective. Corrigendum.

IUCrJ·2026
Same author

Meeting Report: Fourth Correlates of Protection for Next Generation Influenza Vaccines.

Influenza and other respiratory viruses·2026
Same author

BEST-CSP Benchmark Study of Polymorphs I and II of Sulfamerazine and the Perils of Polytype Polymorphs.

Crystal growth & design·2026
Same author

Highly sensitive luciferase-based assay with red fluorescent protein expression for accurate quantitative monitoring and real-time visualization of cell invasion.

Analytical biochemistry·2025
Same author

Advanced Research on Biological Properties-A Study on the Activity of the <i>Apis mellifera</i> Antioxidant System and the Crystallographic and Spectroscopic Properties of <i>7-Diethylamino-4-hydroxycoumarin</i>.

International journal of molecular sciences·2025
Same author

Models of thermal motion in small-molecule crystallography.

IUCrJ·2025

Related Experiment Video

Updated: Jan 22, 2026

Fixed Target Serial Data Collection at Diamond Light Source
06:19

Fixed Target Serial Data Collection at Diamond Light Source

Published on: February 26, 2021

3.8K

X-ray diffraction data as a source of the vibrational free-energy contribution in polymorphic systems.

Phillip Miguel Kofoed1, Anna A Hoser2, Frederik Diness1

  • 1Department of Chemistry, University of Copenhagen, Copenhagen Denmark.

Iucrj
|July 19, 2019
PubMed
Summary

This study explores using X-ray diffraction and theoretical computations to determine thermodynamic properties. The research confirms polymorphs are enantiotropically related, with temperature dictating stability, and highlights the importance of high-frequency modes.

Keywords:
ADPs refinementDFT calculationsconformational polymorphslattice dynamical modelsvibrational contributions to free energy

More Related Videos

Quantifying X-Ray Fluorescence Data Using MAPS
14:58

Quantifying X-Ray Fluorescence Data Using MAPS

Published on: February 17, 2018

11.3K
Stress Distribution During Cold Compression of Rocks and Mineral Aggregates Using Synchrotron-based X-Ray Diffraction
10:36

Stress Distribution During Cold Compression of Rocks and Mineral Aggregates Using Synchrotron-based X-Ray Diffraction

Published on: May 20, 2018

10.1K

Related Experiment Videos

Last Updated: Jan 22, 2026

Fixed Target Serial Data Collection at Diamond Light Source
06:19

Fixed Target Serial Data Collection at Diamond Light Source

Published on: February 26, 2021

3.8K
Quantifying X-Ray Fluorescence Data Using MAPS
14:58

Quantifying X-Ray Fluorescence Data Using MAPS

Published on: February 17, 2018

11.3K
Stress Distribution During Cold Compression of Rocks and Mineral Aggregates Using Synchrotron-based X-Ray Diffraction
10:36

Stress Distribution During Cold Compression of Rocks and Mineral Aggregates Using Synchrotron-based X-Ray Diffraction

Published on: May 20, 2018

10.1K

Area of Science:

  • Crystallography
  • Materials Science
  • Computational Chemistry

Background:

  • Determining thermodynamic properties of crystalline materials is crucial for understanding their behavior.
  • X-ray diffraction (XRD) and theoretical computations offer complementary data for material characterization.
  • Polymorphism in di-methyl 3,6-di-chloro,2,5-di-hydroxy-terephthalate presents an opportunity to study thermodynamic relationships.

Purpose of the Study:

  • To investigate if combined X-ray diffraction data and theoretical computations can reliably determine thermodynamic properties.
  • To analyze the thermodynamic relationship between the yellow and white polymorphs of di-methyl 3,6-di-chloro,2,5-di-hydroxy-terephthalate.
  • To assess the influence of different computational approaches on the accuracy of thermodynamic property determination.

Main Methods:

  • Collection of multi-temperature single-crystal X-ray diffraction data for yellow and white polymorphs.
  • Periodic Density Functional Theory (DFT) calculations of vibrational frequencies and normal mode vectors.
  • Application of two methods: normal coordinate analysis and normal mode refinement using XRD data.
  • Comparison with literature data and *ab initio* DFT supercell calculations.

Main Results:

  • Both yellow and white polymorphs are enantiotropically related.
  • The yellow polymorph is stable at low temperatures, while the white polymorph is stable at higher temperatures.
  • Different methods yielded varying phase transition temperatures.
  • Anharmonicity was identified as a significant factor in the yellow polymorph.
  • High-frequency vibrational modes significantly contribute to vibrational entropy and enthalpy.
  • Larger anisotropic displacement parameters do not always correlate with higher vibrational entropy.

Conclusions:

  • Combined X-ray diffraction and theoretical computations can provide valuable insights into thermodynamic properties.
  • The study successfully characterized the enantiotropic relationship and temperature-dependent stability of the polymorphs.
  • The importance of considering anharmonicity and high-frequency modes for accurate thermodynamic property determination was emphasized.