Hi, I just did a surfactant self-assembly simulation. I found that the micelle size (the number of molecules in one cluster) is not always proportional to the concentration. Is that normal?
The micelle size produced by the 2% concentration solution is smaller than that produced by 3% but larger than that produced by 2.5%. I'm doing more simulations with various concentrations (1%, 1.5% ...), but before results are available, is there any relevant literature about that.
Any suggestions would be appreciated.
Dear Runcen Yin, once the CMC is reached, further incorporation of surfactant molecules depends on the structure balance between head and tail length of the surfactant molecules, with possible shifts from micelles to lamillar structures to accomodate further increase in concentration, so both changes in size and shape are involved. Please have a look at the attached files. My Regards
Runcen Yin
As you have seen in the articles recommended by Abdelkader BOUAZIZ , the micellar masses of micelles increase in direct proportion to the surfactant concentration. However, for ionic surfactants, it is necessary to take into account quantum effects, which we cannot predict. Otherwise, at times of picoseconds, the size of micelles fluctuates due to quantum fluctuations of water molecules and surfactant molecules. I do not believe in calculation methods, but for water there are calculation methods that take into account quantum effects. Perhaps you also took them into account for aqueous micellar solutions. If so, then what you got is possible. To get acquainted with quantum effects, I recommend reading
Preprint Nuclear quantum effect in aqueous micellar surfactant solutions
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