Molecular dynamics simulation of reverse micelles: Standing problems after 25 years of research
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The main problems of molecular dynamics simulation of reverse micelles are considered. The most important problem is that, in a simulation, a micelle can exist for an infinite time, while in a real chemical experiment, it exists for finite time or not formed at all. A criterion of rejection of such low-probable micelles for well-studied surface-active compounds has been proposed.
Keywordsreverse micelle surfactant computer simulation molecular dynamics simulation
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