Pressure Sensitivity of UiO-66 Framework with Encapsulated Spin Probe: A Molecular Dynamics Study

TL;DR

This study explores how a specific metal-organic framework with embedded spin probes reacts to pressure, offering insights for developing new pressure sensors.

Contribution

The work reveals the pressure sensitivity mechanism of UiO-66 with spin probes using MD simulations and EPR spectroscopy.

Findings

Defects in the MOF structure significantly influence pressure sensitivity.

Mechanical stress can lead to degradation pathways in the framework.

The combined MD and EPR approach provides insights for designing better MOF-based sensors.

Abstract

Probes sensitive to mechanical stress are in high demand for analyzing pressure distributions in materials. Metal–organic frameworks (MOFs) are especially promising for designing pressure sensors due to their structural tunability. In this work, using classical molecular dynamics (MD) simulations, we clarified the mechanism of exceptional pressure sensitivity of the material based on the UiO-66 framework with a trace amount of spin probes encapsulated in cavities. The role of defects in the MOF structure has been revealed using a combination of electron paramagnetic resonance (EPR) spectroscopy and MD calculations, and potential degradation pathways under mechanical stress have been proposed. The combined MD and EPR study provides valuable insights for further development of new MOF-based sensors applicable for non-destructive pressure mapping in various materials.

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