Simulations of model metal-organic frameworks for the separation of carbon dioxide

Bradley Wells, Paul Webley, Alan Chaffee

Research output: Chapter in Book/Report/Conference proceedingConference PaperResearchpeer-review

5 Citations (Scopus)

Abstract

Two new metal-organic frameworks, based on the existing framework Cu3(BTC)2 are proposed. The gas adsorption properties of these frameworks are simulated using Grand Canonical Monte Carlo simulations. The potential for these adsorbents to be used in CO2 separation processes is also evaluated. These new frameworks show greater selectivity for CO2 and also greater tolerance of water than Cu3(BTC)2. Molecular dynamics simulations show that these frameworks are more stable in the presence of water.
Original languageEnglish
Title of host publicationEnergy Procedia [E]
EditorsJohn Gale, Chris Hendriks, Wim Turkenberg
Place of PublicationAmsterdam, Netherlands
PublisherElsevier
Pages568 - 575
Number of pages8
Volume4
ISBN (Electronic)1876-6102
DOIs
Publication statusPublished - 2011
EventInternational Conference on Greenhouse Gas Control Technologies (GHGT) 2010 - RAI, Amsterdam, Netherlands
Duration: 19 Sep 201023 Sep 2010

Conference

ConferenceInternational Conference on Greenhouse Gas Control Technologies (GHGT) 2010
Abbreviated titleGHGT 2010
CountryNetherlands
CityAmsterdam
Period19/09/1023/09/10

Cite this

Wells, B., Webley, P., & Chaffee, A. (2011). Simulations of model metal-organic frameworks for the separation of carbon dioxide. In J. Gale, C. Hendriks, & W. Turkenberg (Eds.), Energy Procedia [E] (Vol. 4, pp. 568 - 575). Elsevier. https://doi.org/10.1016/j.egypro.2011.01.090