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Title: 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 CO{sub 2}. As an initial step toward developing the molecular-level understanding needed to design new surfactants, the authors 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.

Authors:
; ; ;  [1]
  1. Univ. of Tennessee, Knoxville, TN (United States). Dept. of Chemical Engineering|[Oak Ridge National Lab., TN (United States). Chemical Technology Div.
Publication Date:
Sponsoring Org.:
National Science Foundation, Washington, DC (United States); USDOE, Washington, DC (United States)
OSTI Identifier:
699105
DOE Contract Number:  
AC05-96OR22464
Resource Type:
Journal Article
Journal Name:
Langmuir
Additional Journal Information:
Journal Volume: 15; Journal Issue: 16; Other Information: PBD: 3 Aug 1999
Country of Publication:
United States
Language:
English
Subject:
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION; MICELLAR SYSTEMS; SURFACTANTS; WATER; CARBON DIOXIDE; SOLVENTS; MOLECULAR MODELS; SUPERCRITICAL GAS EXTRACTION

Citation Formats

Salaniwal, S., Cui, S.T., Cummings, P.T., and Cochran, H.D. Self-assembly of reverse micelles in water/surfactant/carbon dioxide systems by molecular simulation. United States: N. p., 1999. Web. doi:10.1021/la9904556.
Salaniwal, S., Cui, S.T., Cummings, P.T., & Cochran, H.D. Self-assembly of reverse micelles in water/surfactant/carbon dioxide systems by molecular simulation. United States. doi:10.1021/la9904556.
Salaniwal, S., Cui, S.T., Cummings, P.T., and Cochran, H.D. Tue . "Self-assembly of reverse micelles in water/surfactant/carbon dioxide systems by molecular simulation". United States. doi:10.1021/la9904556.
@article{osti_699105,
title = {Self-assembly of reverse micelles in water/surfactant/carbon dioxide systems by molecular simulation},
author = {Salaniwal, S. and Cui, S.T. and Cummings, P.T. and Cochran, H.D.},
abstractNote = {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 CO{sub 2}. As an initial step toward developing the molecular-level understanding needed to design new surfactants, the authors 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.},
doi = {10.1021/la9904556},
journal = {Langmuir},
number = 16,
volume = 15,
place = {United States},
year = {1999},
month = {8}
}