Linked Life Data

16351278

Source:http://linkedlifedata.com/resource/pubmed/id/16351278

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
20
pubmed:dateCreated
2005-12-14
pubmed:abstractText
Molecular-dynamics simulations of a single C(60) fullerene and pairs of C(60) fullerenes in aqueous solution have been performed for the purpose of obtaining improved understanding of the nature of solvent-induced interactions between C(60) fullerenes in water. Our simulations reveal repulsive solvent-induced interactions between two C(60) fullerenes in aqueous solution in contrast to the associative effects observed for conventional nonpolar solutes. A decomposition of the solvent-induced potential of mean force between fullerenes into entropy and energy (enthalpy) contributions reveals that the water-induced repulsion between fullerenes is energetic in origin, contrasting strongly to entropy-driven association observed for conventional nonpolar solutes. The dominance of energy in the solvent-induced interactions between C(60) fullerenes arises primarily from the high atomic density of the C(60) molecule, resulting in strong C(60)-water van der Waals attraction that is reduced upon association of the fullerenes. The water-induced repulsion is found to decrease with increasing temperature due largely to an increasing contribution from a relatively weak entropy-driven association.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Nov
pubmed:issn
0021-9606
pubmed:author
pubmed:issnType
Print
pubmed:day
22
pubmed:volume
123
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
204504
pubmed:year
2005
pubmed:articleTitle
A molecular-dynamics simulation study of solvent-induced repulsion between C60 fullerenes in water.
pubmed:affiliation
Department of Materials Science and Engineering and Department of Chemical Engineering, University of Utah, Salt Lake City, UT 84112, USA.
pubmed:publicationType
Journal Article