Molecular dynamics of AOT/water/isooctane reverse micelles: Dynamic and structural analysis and effect of zirconium ions on the micellar structure for zirconium dioxide nanoparticle production.

摘要

This work presents molecular dynamic simulations of the AOT/water/isooctane system. Most previous simulation methods use simplified approaches, omitting valuable system characteristics. This study protrudes further, to determine morphological features of these self-assembling structures. Further, this effect has been studied as a function of the water-to-surfactant ratio, w0. From these simulations static images have been prepared. An increase in the radius of gyration and a decrease in the asphericity have been observed with a increase in the water content, for w 0 ≥ 10. However, in the lower water content regime, w 0 10, single reverse micelles were not observed within long simulation times up to 400 ns, for both initial configurations of random system and spherical reverse micelle. Also, simulations were conducted with the incorporation of zirconia nanoparticle precursors yielding similar results. Overall, insight to the morphological characteristics of these clusters are gained from these simulations.