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Pressure Sensitivity of UiO-66 Framework with Encapsulated Spin Probe: A Molecular Dynamics Study. / Alimov, Dmitry V.; Poryvaev, Artem S.; Fedin, Matvey V.

In: Molecules, Vol. 30, No. 10, 2247, 21.05.2025.

Research output: Contribution to journal › Article › peer-review

Harvard

Alimov, DV, Poryvaev, AS & Fedin, MV 2025, 'Pressure Sensitivity of UiO-66 Framework with Encapsulated Spin Probe: A Molecular Dynamics Study', Molecules, vol. 30, no. 10, 2247. https://doi.org/10.3390/molecules30102247

APA

Alimov, D. V., Poryvaev, A. S., & Fedin, M. V. (2025). Pressure Sensitivity of UiO-66 Framework with Encapsulated Spin Probe: A Molecular Dynamics Study. Molecules, 30(10), [2247]. https://doi.org/10.3390/molecules30102247

Vancouver

Alimov DV, Poryvaev AS, Fedin MV. Pressure Sensitivity of UiO-66 Framework with Encapsulated Spin Probe: A Molecular Dynamics Study. Molecules. 2025 May 21;30(10):2247. doi: 10.3390/molecules30102247

Author

Alimov, Dmitry V. ; Poryvaev, Artem S. ; Fedin, Matvey V. / Pressure Sensitivity of UiO-66 Framework with Encapsulated Spin Probe: A Molecular Dynamics Study. In: Molecules. 2025 ; Vol. 30, No. 10.

BibTeX

@article{22d9054d7940468a8a4c1d1efa97f277,
title = "Pressure Sensitivity of UiO-66 Framework with Encapsulated Spin Probe: A Molecular Dynamics Study",
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.",
keywords = "EPR spectroscopy, UiO-66, mechanical pressure sensor, metal–organic frameworks, molecular dynamics, nitroxide radical, spin probe",
author = "Alimov, {Dmitry V.} and Poryvaev, {Artem S.} and Fedin, {Matvey V.}",
note = "This work was supported by the Russian Science Foundation (22-73-10239).",
year = "2025",
month = may,
day = "21",
doi = "10.3390/molecules30102247",
language = "English",
volume = "30",
journal = "Molecules",
issn = "1420-3049",
publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",
number = "10",

}

RIS

TY - JOUR

T1 - Pressure Sensitivity of UiO-66 Framework with Encapsulated Spin Probe: A Molecular Dynamics Study

AU - Alimov, Dmitry V.

AU - Poryvaev, Artem S.

AU - Fedin, Matvey V.

N1 - This work was supported by the Russian Science Foundation (22-73-10239).

PY - 2025/5/21

Y1 - 2025/5/21

N2 - 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.

AB - 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.

KW - EPR spectroscopy

KW - UiO-66

KW - mechanical pressure sensor

KW - metal–organic frameworks

KW - molecular dynamics

KW - nitroxide radical

KW - spin probe

UR - https://www.mendeley.com/catalogue/3cad7897-29fe-35f3-b5b2-8e3b20043a6b/

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-105006772414&origin=inward&txGid=4b67f7a6c4e82ef636f55c13954ea07f

U2 - 10.3390/molecules30102247

DO - 10.3390/molecules30102247

M3 - Article

C2 - 40430419

VL - 30

JO - Molecules

JF - Molecules

SN - 1420-3049

IS - 10

M1 - 2247

ER -

ID: 67457612