Zhang (2013)
ZIF-8
Provides
| Forcefield Name | Description |
|---|---|
Zhang2013 |
ZIF-8 forcefield (no adsorbates) |
Overview
Implements ZIF-8 forcefield found in “Sorption-Induced Structural Transition of Zeolitic Imidazolate Framework-8: A Hybrid Molecular Simulation Study”, L. Zhang, Z. Hu and J. Jiang, J. Am. Chem. Soc. 135, 3722 (2013).
Covers only ZIF-8 parameters listed in the supplementary information. Sorbate parameters are not included.
Includes additional parameters for hydrogen-capping of imidazole nitrogens in non-bulk systems as published in: “Crystal-Size-Dependent Structural Transitions in Nanoporous Crystals: Adsorption-Induced Transitions in ZIF‑8”, C. Zhang, J. A. Gee, D. S. Sholl, and Ryan P. Lively, J. Phys. Chem. C 118, 20727 (2014).
Implementation Notes
Intramolecular Parameters
- Improper term atoms are reordered from the published values to put the central atom first in the list.
- Torsion between
H2-C2-N-Znis required but not listed in the paper, so is added with zero parameters.