Interaction in Confined Environment (ICE): A Composite Descriptor for Quantifying Guest-Host Interactions in MOFs

Area of Science:

• Materials Science
• Computational Chemistry
• Chemical Engineering

Background:

• Guest-host interactions are vital in confined systems but challenging to model computationally.
• Accurate quantitative descriptors for these interactions are scarce, hindering predictive capabilities.

Purpose of the Study:

• To introduce a physically interpretable descriptor for guest-host interactions in confined environments.
• To enable accurate computational modeling of these interactions, particularly in metal-organic frameworks (MOFs).

Main Methods:

• Developed the Interaction in Confined Environment (ICE) descriptor.
• Utilized Voronoi analysis to identify accessible host sites.
• Employed vectorial encoding of local interaction forces.

Main Results:

• ICE descriptor reveals distinct sensitivities for adsorption (interaction strength) and diffusion (site distribution).
• Demonstrated the descriptor's physical grounding and transferability across different systems.
• Showcased its utility in modeling interaction-driven phenomena.

Conclusions:

• The ICE descriptor offers a robust framework for understanding and predicting guest-host interactions in confined spaces.
• Facilitates advancements in data-driven material design for applications involving MOFs and similar materials.