Linked Life Data

21030651

Source:http://linkedlifedata.com/resource/pubmed/id/21030651

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
6004
pubmed:dateCreated
2010-10-29
pubmed:abstractText
Understanding the molecular details of CO(2)-sorbent interactions is critical for the design of better carbon-capture systems. Here we report crystallographic resolution of CO(2) molecules and their binding domains in a metal-organic framework functionalized with amine groups. Accompanying computational studies that modeled the gas sorption isotherms, high heat of adsorption, and CO(2) lattice positions showed high agreement on all three fronts. The modeling apportioned specific binding interactions for each CO(2) molecule, including substantial cooperative binding effects among the guest molecules. The validation of the capacity of such simulations to accurately model molecular-scale binding bodes well for the theory-aided development of amine-based CO(2) sorbents. The analysis shows that the combination of appropriate pore size, strongly interacting amine functional groups, and the cooperative binding of CO(2) guest molecules is responsible for the low-pressure binding and large uptake of CO(2) in this sorbent material.
pubmed:commentsCorrections
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Oct
pubmed:issn
1095-9203
pubmed:author
pubmed:issnType
Electronic
pubmed:day
29
pubmed:volume
330
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
650-3
pubmed:year
2010
pubmed:articleTitle
Direct observation and quantification of CO? binding within an amine-functionalized nanoporous solid.
pubmed:affiliation
Department of Chemistry, University of Calgary, Calgary T2N 1N4, Canada. vvramana@ucalgary.ca
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't