Simulating the Self-Assembly of MOF-5 Using Reactive Force Field (ReaxFF)
Abstract
In this work, we demonstrate the self-assembly of MOF-5 through molecular dynamics simulations by using the reactive force field (ReaxFF). The reactant flux is the major factor considered in the simulations. It is found that well-ordered tetrahedral MOF-5 structures are formed at relatively low fluxes of MOF-5 building units, i.e., Zn 4 O metal clusters and 1,4-benzenedicarboxylate ligands. However, when the reactant flux becomes sufficiently high, Zn 4 O metal clusters and 1,4-benzenedicarboxylate ligands aggregate before incorporating into the growing MOF, resulting in amorphous structures with misaligned bonding between metal clusters and ligands. This work shows the possibility of simulating the self-assembly of MOFs using ReaxFF. It also provides insights into the tuning of the MOF structures during assembly processes.
Fields of Study & Subjects
Metal-Organic Frameworks: Synthesis and Applications
Block Copolymer Self-Assembly
Nanocluster Synthesis and Applications
Publication details
- Journal / source
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Volume
- 130
- Issue
- 10
- Pages
- 3846–3854
- Publication date
- 3 March 2026
- Language
- EN