Related Experiment Video
Updated: Feb 14, 2026
07:14
Optogenetic Phase Transition of TDP-43 in Spinal Motor Neurons of Zebrafish Larvae
Published on: February 25, 2022
6.6K
Identifying phase transitions in zeolitic imidazolate frameworks: microscopic insight from molecular simulations
Léna Triestram1, François-Xavier Coudert1
1Chimie ParisTech, PSL University, CNRS, Institut de Recherche de Chimie Paris 75005 Paris France fx.coudert@chimieparistech.psl.eu.
Chemical Science
|February 13, 2026
Summary
We developed a new computational method to analyze the structure of metal-organic frameworks (MOFs), including amorphous phases. This approach helps identify different MOF phases and track structural changes during transitions.
Area of Science:
- Materials Science
- Computational Chemistry
- Polymer Physics
Background:
- Metal-organic frameworks (MOFs) exhibit diverse structures, from crystalline to amorphous.
- Current characterization methods often focus on local structures or crystalline topologies, neglecting disordered phases.
- A gap exists in characterizing middle-range order across different MOF phases.
Purpose of the Study:
- To develop a computational methodology for characterizing middle-range order in MOFs.
- To create a method applicable to both crystalline and amorphous MOF phases.
- To enable phase identification and analysis of phase transitions in MOFs.
Main Methods:
- Statistical analysis of supramolecular framework geometry from molecular simulations.
- Analysis of metal-organic ring statistics (size, distribution).
- Application of polymer physics tools (radius of gyration, asphericity, writhe) to MOF structures.
Main Results:
- A novel computational method for middle-range order characterization in MOFs was established.
- The method successfully analyzes both crystalline and amorphous MOF phases.
- The approach allows for the identification of MOF phases and detection of phase transitions.
Conclusions:
- The developed methodology provides a unified approach to MOF structural characterization.
- This method enhances the understanding of MOF phase behavior and transitions.
- It offers a powerful tool for materials scientists and computational chemists studying MOFs.
Related Concept Videos
02:31Phase Transitions
23.3K
Whether solid, liquid, or gas, a substance's state depends on the order and arrangement of its particles (atoms, molecules, or ions). Particles in the solid pack closely together, generally in a pattern. The particles vibrate about their fixed positions but do not move or squeeze past their neighbors. In liquids, although the particles are closely spaced, they are randomly arranged. The position of the particles are not fixed—that is, they are free to move past their neighbors to...
23.3K
02:33Phase Transitions: Sublimation and Deposition
20.3K
Some solids can transition directly into the gaseous state, bypassing the liquid state, via a process known as sublimation. At room temperature and standard pressure, a piece of dry ice (solid CO2) sublimes, appearing to gradually disappear without ever forming any liquid. Snow and ice sublimate at temperatures below the melting point of water, a slow process that may be accelerated by winds and the reduced atmospheric pressures at high altitudes. When solid iodine is warmed, the solid sublimes...
20.3K
02:39Phase Transitions: Melting and Freezing
15.3K
Heating a crystalline solid increases the average energy of its atoms, molecules, or ions, and the solid gets hotter. At some point, the added energy becomes large enough to partially overcome the forces holding the molecules or ions of the solid in their fixed positions, and the solid begins the process of transitioning to the liquid state or melting. At this point, the temperature of the solid stops rising, despite the continual input of heat, and it remains constant until all of the solid is...
15.3K
02:39Phase Transitions: Vaporization and Condensation
21.6K
The physical form of a substance changes on changing its temperature. For example, raising the temperature of a liquid causes the liquid to vaporize (convert into vapor). The process is called vaporization—a surface phenomenon. Vaporization occurs when the thermal motion of the molecules overcome the intermolecular forces, and the molecules (at the surface) escape into the gaseous state. When a liquid vaporizes in a closed container, gas molecules cannot escape. As these gas phase molecules...
21.6K
01:16UV–Vis Spectroscopy: Molecular Electronic Transitions
3.0K
In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
3.0K
02:00Molecular Models
43.9K
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.
43.9K