Microstructural Analysis of Crystal Melting of a Cu-Based 1D Coordination Polymer by <i>Ab Initio</i> Molecular Dynamics
We characterized the structural changes and dynamics during the melting of a one-dimensional coordination polymer Cu(TFSI)<sub>2</sub>(bpp)<sub>2</sub> (TFSI: (bis(trifluoromethylsulfonyl)imide), bpp: 1,3-bis(4-pyridyl)propane) in detail using <i>ab initio</i> molecular dynamics simulations. By monitoring bond dissociation and conformation switching events that occur during heating, we elucidated the key structural changes that trigger melting. Our simulations provide comprehensive insights into the microscopic structural changes that accompany the macroscale melting phenomenon in Cu(TFSI)<sub>2</sub>(bpp)<sub>2</sub> and related coordination polymers.
Authors
- Taichi Nishiguchi (ORCID: https://orcid.org/0009-0000-2338-9758)
- Satoshi Horike (ORCID: https://orcid.org/0000-0001-8530-6364)
- Yuki Ohara
- Daniel M. Packwood (ORCID: https://orcid.org/0000-0001-9387-728X)
Institutions
- Kyoto University (JP)
- Division of Materials Science and Engineering (AU)
- Vidyasirimedhi Institute of Science and Technology (TH)
Publication Details
- Journal
- Inorganic Chemistry
- Published
- 2025-03-11
- DOI
- https://doi.org/10.1021/acs.inorgchem.5c00255
- Citations
- 2
- Primary Topic
- Metal-Organic Frameworks: Synthesis and Applications
- Type
- article
- Field-Weighted Citation Impact
- 1.07