Large-Scale Molecular Dynamics Simulations Reveal New Insights Into the Phase Transition Mechanisms in MIL-53(Al)

Large-Scale Molecular Dynamics Simulations Reveal New Insights Into the Phase Transition Mechanisms in MIL-53(Al)

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...

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Bibliographic Details
Main Authors: Sander Vandenhaute, Sven M. J. Rogge , Veronique Van Speybroeck
Format: Article
Language:English
Published: Frontiers Media S.A. 2021-08-01
Series:Frontiers in Chemistry
Subjects:
soft porous crystals
phase transitions
transition mechanism
phase nucleation
phase propagation
molecular modeling
Online Access:https://www.frontiersin.org/articles/10.3389/fchem.2021.718920/full

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