Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
1997-08-12
Physics
Condensed Matter
Soft Condensed Matter
19 pages in REVTEX, 25 Postscript Figures (now included)
Scientific paper
10.1063/1.477127
We report the results of large scale Monte Carlo (MC) simulations of novel microscopic models of gemini surfactants to elucidate (i) their spontaneous aggregation in bulk water and (ii) their spatial organization in a system where water is separated from the air above it by a sharp well defined interface. We study the variation of the critical micellar concentration (CMC) with the variation of the (a) length of the spacer, (b) length of the hydrophobic tail and (c) the bending rigidity of the hydrocarbon chains forming the spacer and the tail; some of the trends of variation are counter-intuitive but are in excellent agreement with the available experimental results. Our simulations elucidate the effects of the geometrical shape, size and density of the surfactant molecules, the ionic nature of the heads and hydrophobicity/hydrophilicity of the spacer not only on the shapes of the micellar aggregates and the magnitude of the CMC, but also on their conformations close to the air-water interface.
Chowdhury Debashish
Maiti Prabal K.
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