Authors
Wataru Shinoda, Russell DeVane, Michael L Klein
Publication date
2008
Journal
Soft Matter
Volume
4
Issue
12
Pages
2454-2462
Publisher
Royal Society of Chemistry
Description
A coarse-grained (CG) molecular model for nonionic surfactants is presented. The transferability and versatility are demonstrated by applying the model to the bulk aqueous solution as well as to the air–water and oil–water interfacial systems. The model is designed to reproduce several key properties including surface/interfacial tension, bulk density, compressibility, hydration/transfer free energy as well as distribution functions obtained by all-atom molecular dynamics simulations. The CG surfactants are demonstrated to spontaneously organize into micelles, and either hexagonal or lamellar bulk structures, respectively, at the corresponding concentration and thermodynamic conditions for those phases. Moreover, even a hexagonal-to-lamellar phase transformation is attainable using the present CG model. The experimental surface pressure–area (π–A) curve for a representative surfactant monolayer at the air …
Total citations
200820092010201120122013201420152016201720182019202020212022202320241722262311112314202019271710222