Please use this identifier to cite or link to this item:
Title: Development of a force field for zeolitic imidazolate framework-8 with structural flexibility
Authors: Hu, Z.
Zhang, L. 
Jiang, J. 
Issue Date: 28-Jun-2012
Citation: Hu, Z., Zhang, L., Jiang, J. (2012-06-28). Development of a force field for zeolitic imidazolate framework-8 with structural flexibility. Journal of Chemical Physics 136 (24) : -. ScholarBank@NUS Repository.
Abstract: A force field is developed for zeolitic imidazolate framework-8 (ZIF-8) with structural flexibility by combining quantum chemical calculations and classical Amber force field. The predicted crystalline properties of ZIF-8 (lattice constants, bond lengths, angles, dihedrals, and x-ray diffraction patterns) agree well with experimental results. A structural transition from crystalline to amorphous as found in experiment is observed. The mechanical properties of ZIF-8 are also described fairly well by the force field, particularly the Youngs modulus predicted matches perfectly with measured value. Furthermore, the heat capacity of ZIF-8 as a typical thermophysical property is predicted and close to experimental data available for other metal-organic frameworks. It is revealed the structural flexibility of ZIF-8 exerts a significant effect on gas diffusion. In rigid ZIF-8, no diffusive behavior is observed for CH 4 within the simulation time scale of current study. With the structural flexibility, however, the predicted diffusivities of CH 4 and CO 2 are close to reported data in the literature. The density distributions and free energy profiles of CH 4 and CO 2 in the pore of ZIF-8 are estimated to analyze the mechanism of gas diffusion. © 2012 American Institute of Physics.
Source Title: Journal of Chemical Physics
ISSN: 00219606
DOI: 10.1063/1.4729314
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.


checked on Aug 6, 2020


checked on Aug 6, 2020

Page view(s)

checked on Aug 2, 2020

Google ScholarTM



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.