Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
13
pubmed:dateCreated
2010-4-1
pubmed:abstractText
This paper reports an analysis using molecular dynamics simulations of the effect of urea on the structure of water. Two definitions of the tetrahedral distributions are used to quantify this effect. The first one is sensitive to the mutual orientation between a reference water molecule and the water molecules forming the tetrahedron, and the second is sensitive to their radial distribution. The analysis shows that increasing urea mole fraction results in a reduction of the structured tetrahedral arrangement contribution in favor of an unstructured one. In order to understand this behavior, we used the nearest neighbor approach which allows us to get unambiguous information on the radial and orientation distributions of the water molecules around a probe one. The results indicate that the decrease of the tetrahedral arrangement of the nearest neighbors around a probe water molecule is associated with both the increase of the fluctuation in their radial distances as well as with the loss of their mutual orientations with respect to those observed in pure water. The tetrahedral distribution of water in the hydration shell of urea as well as that around its carbonyl and amine groups is also discussed.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Apr
pubmed:issn
1520-5207
pubmed:author
pubmed:issnType
Electronic
pubmed:day
8
pubmed:volume
114
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
4731-8
pubmed:meshHeading
pubmed:year
2010
pubmed:articleTitle
The effect of urea on the structure of water: a molecular dynamics simulation.
pubmed:affiliation
Laboratoire de Spectrochimie Infrarouge et Raman (UMR CNRS A8516), Centre d'Etudes et de Recherches Lasers et Applications, Universit des Sciences et Technologies de Lille, 59655 Villeneuve d'Ascq Cedex, France.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't