Linked Life Data

19562140

Source:http://linkedlifedata.com/resource/pubmed/id/19562140

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
25
pubmed:dateCreated
2009-6-29
pubmed:abstractText
The silicate oligomerization reaction is key to sol-gel chemistry and zeolite synthesis. Numerous experimental and theoretical studies have been devoted to investigating the physical chemistry of silicate oligomers in the prenucleation stage of siliceous zeolite formation. Most of the previous quantum chemical computational work has used gas phase models or continuous solvent models for silica oligomerization. Here we apply Car-Parrinello molecular dynamics simulations with explicit inclusion of water molecules to investigate the reaction pathway for the anionic bond formation of siliceous oligomers. The rates of SiO-Si bond formation of linear or ring containing silicate oligomers become substantially enhanced, compared to gas phase results. The formation of 3-ring oligomer is more favorable than the formation of higher branched and ring silica oligomers.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Jul
pubmed:issn
1463-9076
pubmed:author
pubmed:issnType
Print
pubmed:day
7
pubmed:volume
11
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
5092-9
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
The role of water in silicate oligomerization reaction.
pubmed:affiliation
Schuit Institute of Catalysis, Eindhoven University of Technology, The Netherlands. t.t.trinh@tue.nl
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't