Linked Life Data

20192306

Source:http://linkedlifedata.com/resource/pubmed/id/20192306

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
8
pubmed:dateCreated
2010-3-2
pubmed:abstractText
We report molecular dynamics and reference interaction site model (RISM) theory of methanol and carbon tetrachloride mixtures. Our study encompasses the whole concentration range, by including the pure component limits. We majorly focus on an analysis of partial, total, and concentration-concentration structure factors, and examine in detail the k-->0 limits of these functions. Simulation results confirm the tendency of methanol to self-associate with the formation of ring structures in the high dilution regime of this species, in agreement with experimental studies and with previous simulations by other authors. This behavior emerges as strongly related to the high nonideality of the mixture, a quantitative estimate of which is provided in terms of concentration fluctuation correlations, through the structure factors examined. The interaggregate correlation distance is also thereby estimated. Finally, the compressibility of the mixture is found in good agreement with experimental data. The RISM predictions are throughout assessed against simulation; the theory describes better the apolar solvent than the alcohol properties. Self-association of methanol is qualitatively reproduced, though this trend is much less marked in comparison with simulation results.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Feb
pubmed:issn
1089-7690
pubmed:author
pubmed:issnType
Electronic
pubmed:day
28
pubmed:volume
132
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
084506
pubmed:year
2010
pubmed:articleTitle
Simulation and reference interaction site model theory of methanol and carbon tetrachloride mixtures.
pubmed:affiliation
Dipartimento di Fisica, Università degli Studi di Messina, Italy.
pubmed:publicationType
Journal Article