ArticleFrontiers in chemistry2021
Large-Scale Molecular Dynamics Simulations Reveal New Insights Into the Phase Transition Mechanisms in MIL-53(Al).
Article in Frontiers in chemistry, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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15 citing papers in PubMed, 30 citations in OpenAlex.
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- Challenges and Best Practices in Modeling Anisotropic Stresses in Soft Polymorphic Materials.ACS physical chemistry Au · 2026Article
- From Nanoparticles to Single Crystals of Al-MOFs: Synergistic Coordination and pH Modulation, and Rapid Sorption Kinetics Assessment by Optical Calorimetry.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Nanoscale Flexing Mechanism of a Metal-Organic Framework Determined by Atomic Force Microscopy.Journal of the American Chemical Society · 2025Article
- Probing the Limits of Mechanical Stability of the Mesoporous Metal-Organic Framework DUT-76(Cu) by Hydrocarbon Physisorption.ACS applied materials & interfaces · 2025Article
- Negative gas adsorption transitions and pressure amplification phenomena in porous frameworks.Chemical Society reviews · 2025Review
- Accelerating Elastic Property Prediction in Fe-C Alloys through Coupling of Molecular Dynamics and Machine Learning.Materials (Basel, Switzerland) · 2024Article
- Quantum-accurate machine learning potentials for metal-organic frameworks using temperature driven active learning.npj computational materials · 2024Article
- Generalised analytical method unravels framework-dependent kinetics of adsorption-induced structural transition in flexible metal-organic frameworks.Nature communications · 2023Article
- Simulating the structural phase transitions of metal-organic frameworks with control over the volume of nanocrystallites.Communications chemistry · 2023Article
- Theoretical isotherm equation for adsorption-induced structural transition on flexible metal-organic frameworks.Proceedings of the National Academy of Sciences of the United States of America · 2023Article
- Challenges in modelling dynamic processes in realistic nanostructured materials at operating conditions.Philosophical transactions. Series A, Mathematical, physical, and engineering sciences · 2023Review
- In situ micropillar compression of an anisotropic metal-organic framework single crystal.Communications chemistry · 2023Article
- Simulations in the era of exascale computing.Nature reviews. Materials · 2023Article
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Authors and funding
3 authors at 1 institution in 1 country.
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No grant is acknowledged in the PubMed record.
Abstract
Soft porous crystals have the ability to undergo large structural transformations upon exposure to external stimuli while maintaining their long-range structural order, and the size of the crystal plays an important role in this flexible behavior. Computational modeling has the potential to unravel mechanistic details of these phase transitions, provided that the models are representative for experimental crystal sizes and allow for spatially disordered phenomena to occur. Here, we take a major step forward and enable simulations of metal-organic frameworks containing more than a million atoms. This is achieved by exploiting the massive parallelism of state-of-the-art GPUs using the OpenMM software package, for which we developed a new pressure control algorithm that allows for fully anisotropic unit cell fluctuations. As a proof of concept, we study the transition mechanism in MIL-53(Al) under various external pressures. In the lower pressure regime, a layer-by-layer mechanism is observed, while at higher pressures, the transition is initiated at discrete nucleation points and temporarily induces various domains in both the open and closed pore phases. The presented workflow opens the possibility to deduce transition mechanism diagrams for soft porous crystals in terms of the crystal size and the strength of the external stimulus.
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