| DOI | Resolve DOI: https://doi.org/10.1016/j.molliq.2016.02.016 |
|---|
| Author | Search for: Holovko, M.; Search for: Kovalenko, A.1; Search for: Hirata, F. |
|---|
| Affiliation | - National Research Council of Canada. National Institute for Nanotechnology
|
|---|
| Format | Text, Article |
|---|
| Subject | Aqueous solutions; Amphiphilic molecules; Nonionic surfactants; Partial molar volume; Kirkwood–Buff equation; 3D-RISM–KH molecular theory of solvation; Hydration structure |
|---|
| Abstract | Description 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 | 2016-02-20 |
|---|
| Publisher | Elsevier |
|---|
| In | |
|---|
| Language | English |
|---|
| Peer reviewed | Yes |
|---|
| Identifier | S0167732216303087 |
|---|
| NPARC number | 23000328 |
|---|
| Export citation | Export as RIS |
|---|
| Report a correction | Report a correction (opens in a new tab) |
|---|
| Record identifier | 7ebb5f15-67e3-4f11-9dbd-3e7f87e29885 |
|---|
| Record created | 2016-07-07 |
|---|
| Record modified | 2020-03-16 |
|---|
