Self-Assembly of Reverse Micelles in Water/Surfactant/Carbon Dioxide Systems by Molecular Simulation

Abstract

One of the primary reasons that supercritical carbon dioxide has thus far failed to achieve its full potential as an environmentally benign alternative to conventional industrial solvents is that few surfactants are known at present for use in CO2. As an initial step toward developing the molecular-level understanding needed to design new surfactants, we report the first molecular simulations of the self-assembly of dichain surfactants in supercritical carbon dioxide into stable, spherical aggregates. These aggregates exhibit the expected characteristics of reverse micelles with aqueous cores, consistent with earlier experimental findings, demonstrating the potential of molecular simulation for modeling such complex systems.

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.…”

Molecular dynamics simulation studies of CO2 – [bmim][PF6] solutions: Effect of CO2 concentration

“…1 scCO 2 is one of the well-studied systems through experimental 2,3 and computational [4][5][6][7] approaches. One of the interesting characteristics of scCO 2 is its liquid-like density and gas-like transport properties.…”

Molecular Dynamics Simulation of the Kinetics of Spontaneous Micelle Formation

“…Salaniwal et al 8 simulated the self-assembly of reverse micelles in water/surfactant/carbon-dioxide systems. They showed a rapid aggregation (within a nanosecond) of an initially dispersed system into a system containing three reversed micelles.…”