Molecular simulation of an aerosol OT reverse micelle: 1. The shape and structure of a micelle

Phosphatidylcholine reverse micelles on the wrong track in molecular dynamics simulations of phospholipids in an organic solvent

“…Although gaining popularity, so far the computational investigation of RM systems has been restricted to only a handful of systems. In particular, ternary systems composed of water, supercritical carbon dioxide, and acid functionalized perfluoroalkane or perfluoropolyether surfactants, [15][16][17][18][19][20] as well as, systems composed of water, apolar solvent (oil) and Aerosol OT (AOT) [21][22][23][24][25][26][27][28][29][30][31] have been characterized. Additionally, alkyl-PEG 32 and malonamide derived surfactant 33 systems have been studied by computer simulations.…”

Computer simulation of reverse micelles and water-in-oil microemulsions

“…In [41], when describing the model of a poly atomic surface active ion, four heavy atoms were rep resented as one force center of interaction. Later, a model, which was used in [26,27], was proposed based on this approach. The authors of [24] focused much attention on the micelle structure and shape.…”

“…In [26,27], a coarse grained model was proposed for surfactant ions. In contrast to [24], in this model, the description of the hydrocarbon tail of a surfactant molecule takes into account its branched two chain structure, while the parameters character izing the polar groups are closer to a real system.…”

“…In contrast to [24], in this model, the description of the hydrocarbon tail of a surfactant molecule takes into account its branched two chain structure, while the parameters character izing the polar groups are closer to a real system. The model applied in [26,27] for a surfactant molecule was based on the model proposed in [41] for two chain nonionic surfactants in aqueous solutions. Although a hydrocarbon liquid was applied in [26,27], the main structural elements of the model were assumed to be the same as those accepted for aqueous solutions.…”

“…The application of molecular simulation, Monte Carlo (MC), and molecular dynamics (MD) methods [9][10][11][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36] provides the most detailed information on the structural and thermodynamic characteristics of small systems with curved interfaces and on the properties of micellar aggregates in surfac tant solutions. In addition to the thermodynamic characteristics, the MD method enables one to deter mine the dynamic parameters of individual compo nents of micelles.…”