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

Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

30.6K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
30.6K
Metal-Ligand Bonds02:51

Metal-Ligand Bonds

24.0K
The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
24.0K
Molecular Models02:00

Molecular Models

43.5K
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.
43.5K

You might also read

Related Articles

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

Sort by
Same author

Examination of Replicate Syntheses of Metal Organic Frameworks as a Window into Reproducibility in Materials Chemistry.

The journal of physical chemistry. C, Nanomaterials and interfaces·2026
Same author

Real-space Hubbard-corrected density functional theory.

The Journal of chemical physics·2025
Same author

Separation of Linear and Cyclic Siloxanes in Pure Silica Zeolites.

The journal of physical chemistry. C, Nanomaterials and interfaces·2025
Same author

Computational Analysis of the Energetic Stability of High-Entropy Structures of a Prototypical Lanthanide-Based Metal-Organic Framework.

The journal of physical chemistry. C, Nanomaterials and interfaces·2025
Same author

Simulated Moving Bed Process for CO<sub>2</sub> Capture from Humid Postcombustion Flue Gases Using MUF-16.

ACS applied materials & interfaces·2025
Same author

A Transferable Force Field for Predicting Adsorption and Diffusion of Water in Cationic Zeolites with Coupled Cluster Accuracy.

ACS physical chemistry Au·2025

Related Experiment Video

Updated: Jan 17, 2026

Author Spotlight: Accelerating Discovery in Microporous Material Chemistry
07:20

Author Spotlight: Accelerating Discovery in Microporous Material Chemistry

Published on: October 6, 2023

4.3K

Comparing Classical and Machine Learning Force Fields for Modeling Deformation of Metal-Organic Frameworks Relevant

Logan M Brabson1, Andrew J Medford1, David S Sholl2

  • 1School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, United States.

The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|September 24, 2025
PubMed
Summary

Metal-organic frameworks (MOFs) deformation impacts gas adsorption. Current computational models struggle to accurately capture this flexibility, especially for direct air capture applications.

More Related Videos

Author Spotlight: Characterizing Porous Materials for Aiding the Development of Robust Metal-Organic Frameworks with Adsorption Behavior
06:45

Author Spotlight: Characterizing Porous Materials for Aiding the Development of Robust Metal-Organic Frameworks with Adsorption Behavior

Published on: March 8, 2024

9.8K
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.3K

Related Experiment Videos

Last Updated: Jan 17, 2026

Author Spotlight: Accelerating Discovery in Microporous Material Chemistry
07:20

Author Spotlight: Accelerating Discovery in Microporous Material Chemistry

Published on: October 6, 2023

4.3K
Author Spotlight: Characterizing Porous Materials for Aiding the Development of Robust Metal-Organic Frameworks with Adsorption Behavior
06:45

Author Spotlight: Characterizing Porous Materials for Aiding the Development of Robust Metal-Organic Frameworks with Adsorption Behavior

Published on: March 8, 2024

9.8K
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.3K

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Nanotechnology

Background:

  • Adsorbate-induced deformation in metal-organic frameworks (MOFs) influences adsorption properties like capacity and selectivity.
  • Most computational studies simplify calculations by assuming MOF rigidity, neglecting framework flexibility.
  • Existing flexible force fields (FFs) for MOFs are often material-specific, lacking general applicability for modeling adsorbate-induced deformation.

Purpose of the Study:

  • To confirm the impact of adsorbate-induced deformation on CO2 and H2O adsorption energies in MOFs relevant for direct air capture (DAC).
  • To benchmark the performance of general-purpose classical and machine learning force fields (MLFFs) against density functional theory (DFT) for modeling MOF deformation.
  • To evaluate the accuracy of MLFFs in capturing adsorbate-induced MOF deformation for DAC applications.

Main Methods:

  • Density functional theory (DFT) calculations were employed to determine adsorbate-induced deformation effects on MOF adsorption energies.
  • Several general-purpose classical FFs and emerging MLFFs (CHGNet, MACE-MP-0, Equiformer V2) were benchmarked against DFT.
  • The accuracy of FFs was assessed by comparing their predictions of MOF deformation with DFT results.

Main Results:

  • DFT calculations confirmed that adsorbate-induced deformation significantly affects CO2 and H2O adsorption energies in many MOFs suitable for DAC.
  • Current classical FFs were found insufficient for accurately describing MOF deformation, particularly under strong adsorbate-framework interactions relevant to DAC.
  • Emerging MLFFs, especially CHGNet, MACE-MP-0, and Equiformer V2, showed greater promise than classical FFs in emulating DFT-described deformation.
  • The best-performing MLFF, CHGNet, still exhibited a mean absolute adsorption energy error of 0.124 eV, indicating room for improvement.

Conclusions:

  • Adsorbate-induced MOF deformation is crucial for accurate adsorption predictions in direct air capture, necessitating flexible modeling approaches.
  • Classical FFs are inadequate for reliably modeling MOF deformation in DAC contexts.
  • MLFFs represent a promising avenue for accurately simulating MOF flexibility, though further development is needed to achieve DFT-level accuracy for practical applications.