Partial molar volume of nonionic surfactants in aqueous solution studied by the KB/3D-RISM-KH theory

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DOIResolve DOI: http://doi.org/10.1016/j.molliq.2016.02.016
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TypeArticle
Journal titleJournal of Molecular Liquids
ISSN0167-7322
AbstractDescription of self-assembly by means of atomistic models without coarse-graining and empirical adjustment is the most challenging problem in statistical mechanics of liquids. Partial molar volume (PMV) is a thermodynamic property related to effective solvation forces spontaneously driving self-assembly of amphiphilic molecules in solution. We calculate the PMV of several ethylene glycol derivatives, in particular, alkyl polyoxyethylene ethers H(CH2)m -1(CH2OCH2)nCH2OH commonly known as CmEn nonionic surfactants, in aqueous solution at infinite dilution by using the Kirkwood-Buff (KB) equation and the three-dimensional reference interaction site model with the Kovalenko-Hirata closure relation (3D-RISM-KH) integral equation theory of molecular liquids. Special attention is paid to the infinite dilution case since direct measurement of PMV of monomeric surfactants is hindered by their very low critical micelle concentration (cmc). The PMVs obtained from the KB/3D-RISM-KH approach are in good qualitative agreement with experimental data for ethylene glycol derivatives in water at 5; 25; and 45°C.
Publication date
PublisherElsevier
LanguageEnglish
AffiliationNational Research Council Canada (NRC-CNRC); National Institute for Nanotechnology
Peer reviewedYes
NPARC number21277331
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Record identifier6229a0c8-bf35-45a1-a64a-43f4074d7c06
Record created2016-03-09
Record modified2016-05-09
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