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Challenges and Best Practices in Modeling Anisotropic Stresses in Soft Polymorphic Materials.
Jelto Neirynck1, Sander Geerinckx1, Sven M J Rogge1
1Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, 9052 Zwijnaarde, Belgium.
ACS Physical Chemistry Au
|March 30, 2026
Summary
Anisotropic stresses trigger phase transitions in soft porous crystals like MIL-53-(Al) and COF-5. This study reveals new insights into their behavior under non-hydrostatic loadings, crucial for advanced materials.
Area of Science:
- Materials Science
- Computational Chemistry
- Solid State Physics
Background:
- Soft porous crystals, including metal-organic frameworks (MOFs) and covalent organic frameworks (COFs), exhibit significant anisotropy.
- Previous studies primarily investigated phase transitions under isotropic conditions like temperature and pressure.
Purpose of the Study:
- To explore the response of soft porous crystals to anisotropic stresses using computational methods.
- To investigate the phase transition behavior of MIL-53-(Al) and COF-5 under non-hydrostatic loadings.
Main Methods:
- Utilized the Cauchystat computational tool to simulate material responses.
- Applied anisotropic stresses (normal and shear) to MIL-53-(Al) and COF-5 models.
- Analyzed phase transition mechanisms and critical stress thresholds.
Main Results:
- Normal stresses induced phase transitions in MIL-53-(Al) below critical hydrostatic pressure, dependent on stress direction.
- Determined the critical shear stress for layer instability and delamination in COF-5.
- Emphasized the need for appropriate Cauchystat parameter selection for accurate simulations.
Conclusions:
- Anisotropic stresses play a critical role in phase transitions of soft porous crystals.
- Developed best practices for simulating phase transitions under non-hydrostatic conditions.
- Findings are relevant for designing materials in applications like nanosensors and dampers.
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