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Understanding framework flexibility by Monte Carlo simulation

An Ghysels UGent, Veronique Van Speybroeck UGent, Michel Waroquier UGent and Berend Smit (2011) ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 241.
abstract
Metal Organic Frameworks (MOFs) are a new class of porous materials synthesized from metal clusters connected by organic linkers. Most crystalline solids are fairly rigid, and undergo small changes in volume when stress is applied. Although most MOFs are rigid, some have an unexpectedly high flexibility, and swell under pressure, temperature or adsorption changes. Well-known structures showing volume changes of over 50% are MIL-53 and Cu(CBT). In this presentation, we explore framework flexibility effects induced by gas adsorption using Monte Carlo techniques. For instance, when MIL-53 is brought into contact with a gas at increasing pressure, the framework's pores constrict, while at even higher pressures, the pores return to their original geometry. To study this phenomenon, it is essential to incorporate framework flexibility into the Monte Carlo free energy calculation.
Please use this url to cite or link to this publication:
author
organization
year
type
conference
publication status
published
subject
in
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
Abstr. Pap. Am. Chem. Soc.
volume
241
article_number
absract 14-COMP
conference name
241st ACS National Meeting & Exposition : Chemistry of Natural Resources
conference location
Anaheim, CA, USA
conference start
2011-03-27
conference end
2011-03-31
Web of Science type
Meeting Abstract
Web of Science id
000291982803991
ISSN
0065-7727
language
English
UGent publication?
yes
classification
C3
copyright statement
I have transferred the copyright for this publication to the publisher
id
1193543
handle
http://hdl.handle.net/1854/LU-1193543
date created
2011-03-22 09:52:35
date last changed
2011-07-15 13:48:22
@inproceedings{1193543,
  abstract     = {Metal Organic Frameworks (MOFs) are a new class of porous materials synthesized from metal clusters connected by organic linkers. Most crystalline solids are fairly rigid, and undergo small changes in volume when stress is applied. Although most MOFs are rigid, some have an unexpectedly high flexibility, and swell under pressure, temperature or adsorption changes. Well-known structures showing volume changes of over 50\% are MIL-53 and Cu(CBT). In this presentation, we explore framework flexibility effects induced by gas adsorption using Monte Carlo techniques. For instance, when MIL-53 is brought into contact with a gas at increasing pressure, the framework's pores constrict, while at even higher pressures, the pores return to their original geometry. To study this phenomenon, it is essential to incorporate framework flexibility into the Monte Carlo free energy calculation.},
  articleno    = {absract 14-COMP},
  author       = {Ghysels, An and Van Speybroeck, Veronique and Waroquier, Michel and Smit, Berend},
  booktitle    = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
  issn         = {0065-7727},
  language     = {eng},
  location     = {Anaheim, CA, USA},
  title        = {Understanding framework flexibility by Monte Carlo simulation},
  volume       = {241},
  year         = {2011},
}

Chicago
Ghysels, An, Veronique Van Speybroeck, Michel Waroquier, and Berend Smit. 2011. “Understanding Framework Flexibility by Monte Carlo Simulation.” In Abstracts of Papers of the American Chemical Society. Vol. 241.
APA
Ghysels, A., Van Speybroeck, V., Waroquier, M., & Smit, B. (2011). Understanding framework flexibility by Monte Carlo simulation. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY (Vol. 241). Presented at the 241st ACS National Meeting & Exposition : Chemistry of Natural Resources.
Vancouver
1.
Ghysels A, Van Speybroeck V, Waroquier M, Smit B. Understanding framework flexibility by Monte Carlo simulation. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 2011.
MLA
Ghysels, An, Veronique Van Speybroeck, Michel Waroquier, et al. “Understanding Framework Flexibility by Monte Carlo Simulation.” Abstracts of Papers of the American Chemical Society. Vol. 241. 2011. Print.