Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8
Abstract
Molecular dynamics simulations were used to investigate trends in noble gas (Ar, Kr, Xe) diffusion in the metal-organic frameworks HKUST-1 and ZIF-8. Diffusion occurs primarily through inter-cage jump events, with much greater diffusion of guest atoms in HKUST-1 compared to ZIF-8 due to the larger cage and window sizes in the former. We compare diffusion coefficients calculated for both rigid and flexible frameworks. For rigid framework simulations, in which the framework atoms were held at their crystallographic or geometry optimized coordinates, sometimes dramatic differences in guest diffusion were seen depending on the initial framework structure or the choice of framework force field parameters. When framework flexibility effects were included, argon and krypton diffusion increased significantly compared to rigid-framework simulations using general force field parameters. Additionally, for argon and krypton in ZIF-8, guest diffusion increased with loading, demonstrating that guest-guest interactions between cages enhance inter-cage diffusion. No inter-cage jump events were seen for xenon atoms in ZIF-8 regardless of force field or initial structure, and the loading dependence of xenon diffusion in HKUST-1 is different for rigid and flexible frameworks. Diffusion of krypton and xenon in HKUST-1 depends on two competing effects: the steric effect that decreases diffusion as loading increases,more »
- Authors:
-
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Georgia Inst. of Technology, Atlanta, GA (United States). School of Chemical & Biomolecular Engineering
- Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-CA), Livermore, CA (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1140960
- Report Number(s):
- SAND2014-1906J
Journal ID: ISSN 1387-1811; PII: S138718111400153X
- Grant/Contract Number:
- AC04-94AL85000
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Microporous and Mesoporous Materials
- Additional Journal Information:
- Journal Volume: 194; Journal ID: ISSN 1387-1811
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Molecular dynamics simulation; Metal–organic framework; Zeolitic imidazolate framework; Diffusion; Noble gas
Citation Formats
Parkes, Marie V., Demir, Hakan, Teich-McGoldrick, Stephanie L., Sholl, David S., Greathouse, Jeffery A., and Allendorf, Mark D. Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8. United States: N. p., 2014.
Web. doi:10.1016/j.micromeso.2014.03.027.
Parkes, Marie V., Demir, Hakan, Teich-McGoldrick, Stephanie L., Sholl, David S., Greathouse, Jeffery A., & Allendorf, Mark D. Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8. United States. https://doi.org/10.1016/j.micromeso.2014.03.027
Parkes, Marie V., Demir, Hakan, Teich-McGoldrick, Stephanie L., Sholl, David S., Greathouse, Jeffery A., and Allendorf, Mark D. Fri .
"Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8". United States. https://doi.org/10.1016/j.micromeso.2014.03.027. https://www.osti.gov/servlets/purl/1140960.
@article{osti_1140960,
title = {Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8},
author = {Parkes, Marie V. and Demir, Hakan and Teich-McGoldrick, Stephanie L. and Sholl, David S. and Greathouse, Jeffery A. and Allendorf, Mark D.},
abstractNote = {Molecular dynamics simulations were used to investigate trends in noble gas (Ar, Kr, Xe) diffusion in the metal-organic frameworks HKUST-1 and ZIF-8. Diffusion occurs primarily through inter-cage jump events, with much greater diffusion of guest atoms in HKUST-1 compared to ZIF-8 due to the larger cage and window sizes in the former. We compare diffusion coefficients calculated for both rigid and flexible frameworks. For rigid framework simulations, in which the framework atoms were held at their crystallographic or geometry optimized coordinates, sometimes dramatic differences in guest diffusion were seen depending on the initial framework structure or the choice of framework force field parameters. When framework flexibility effects were included, argon and krypton diffusion increased significantly compared to rigid-framework simulations using general force field parameters. Additionally, for argon and krypton in ZIF-8, guest diffusion increased with loading, demonstrating that guest-guest interactions between cages enhance inter-cage diffusion. No inter-cage jump events were seen for xenon atoms in ZIF-8 regardless of force field or initial structure, and the loading dependence of xenon diffusion in HKUST-1 is different for rigid and flexible frameworks. Diffusion of krypton and xenon in HKUST-1 depends on two competing effects: the steric effect that decreases diffusion as loading increases, and the “small cage effect” that increases diffusion as loading increases. Finally, a detailed analysis of the window size in ZIF-8 reveals that the window increases beyond its normal size to permit passage of a (nominally) larger krypton atom.},
doi = {10.1016/j.micromeso.2014.03.027},
journal = {Microporous and Mesoporous Materials},
number = ,
volume = 194,
place = {United States},
year = {Fri Mar 28 00:00:00 EDT 2014},
month = {Fri Mar 28 00:00:00 EDT 2014}
}
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