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Related Concept Videos

Adsorption Isotherms II01:25

Adsorption Isotherms II

Brunauer, Emmett, and Teller (BET) introduced a theory in 1938 that modified Langmuir's assumptions to explain multilayer physical adsorption. This theory is applicable to Type II isotherms and provides a more realistic picture of adsorption processes. The BET theory assumes a uniform solid surface with localized adsorption sites, where adsorption at one site doesn't affect adsorption at neighboring sites. This theory also allows for the possibility of additional molecules being adsorbed on top...

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Towards accurate and scalable high-throughput MOF adsorption screening: merging classical force fields and universal

Satyanarayana Bonakala1, Mohammad Wahiduzzaman1, Taku Watanabe2

  • 1ICGM, Univ. Montpellier, CNRS, ENSCM 34293 Montpellier France guillaume.maurin1@umontpellier.fr.

Chemical Science
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Summary

We developed a hybrid computational screening method combining classical force fields and machine learning potentials to accurately predict gas adsorption in metal-organic frameworks (MOFs). This approach enhances material discovery for applications like food packaging.

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Last Updated: May 16, 2026

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

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies
07:31

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies

Published on: September 1, 2023

Area of Science:

  • Computational materials science
  • Adsorption science
  • Chemical engineering

Background:

  • High-throughput computational screening (HTCS) for gas adsorption in metal-organic frameworks (MOFs) traditionally uses generic force fields, limiting accuracy for complex host-guest interactions.
  • Universal machine learned interatomic potentials (u-MLIPs) provide near-quantum accuracy at a lower computational cost than density-functional theory (DFT), but their large-scale use in adsorption screening is not yet established.

Purpose of the Study:

  • To introduce an efficient hybrid screening workflow integrating classical force fields and u-MLIPs for accurate MOF adsorption performance assessment.
  • To apply this workflow to identify MOFs for selective ethylene capture under humid conditions, crucial for food preservation packaging.

Main Methods:

  • Developed a hybrid screening workflow combining classical generic force fields and u-MLIPs within a Monte Carlo simulation scheme.
  • Applied the workflow to a large database of MOF structures.
  • Validated the workflow's ability to accurately assess adsorption performance and framework flexibility.

Main Results:

  • The hybrid workflow successfully screened a large MOF database for selective ethylene capture.
  • Accurate treatment of host-guest energetics and framework flexibility using u-MLIPs was shown to be essential for reliable performance rankings.
  • Identified top-performing MOFs for ethylene capture under humid conditions relevant to food packaging.

Conclusions:

  • The developed hybrid HTCS workflow offers an efficient and accurate method for evaluating gas adsorption in MOFs.
  • Integrating u-MLIPs is critical for capturing nuanced host-guest interactions and framework dynamics, leading to more reliable material discovery.
  • This approach significantly advances the potential for designing MOFs for specific gas separation applications, such as in food preservation.