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Publication Detail
Molecular modelling of the early stages of Metal-Organic Framework self-assembly
  • Publication Type:
    Thesis/Dissertation
  • Authors:
    Kollias L
  • Date awarded:
    2020
  • Awarding institution:
    UCL (University College London)
  • Language:
    English
Abstract
Metal-Organic Frameworks (MOFs) constitute a class of novel hierarchical materials. MOFs are strong candidates in several applications including catalysis, carbon capture and storage and drug delivery. Past and current research on MOFs has utilised several experimental techniques. Nevertheless, a thorough investigation of MOF synthesis requires molecular simulations in order to provide information at length scales unreachable scale for experimental techniques and thus understand the mechanisms of assembly. The purpose of this research project is to study the formation of the MIL-101(Cr) structural building units (SBU) using Molecular Dynamics. A bottom-up approach of assembly is followed starting from the evaluation of half-SBU conformational flexibility in solution. SBU association-dissociation and rearrangement are then assessed leading to a connection between synthesis conditions and the configuration of small scale adducts at an early stage of assembly. In particular the effect of ions (Na+, F-) and solvent (water, DMF) on promoting crystal– like configurations of SBUs is investigated. The enthalpic and entropic contributions are also calculated under various conditions leading to a better understanding on the thermostructural behaviour of the conformers. Finally, the collective behaviour of SBUs during assembly is analysed through simulations in which numerous half– SBUs interact and form clusters. In summary, this work provides a molecular-level understanding to the experimental finding that ions favour crystallinity in MOFs. Ultimately, the conformational complexity in early stages of MOF self-assembly leads to the conclusion that guest molecules that affect the entropic landscape of MOF precursors are key in order to regulate the extent of defects in a MOF cluster.
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