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Title: Molecular modeling of micelle formation and solubilization in block copolymer micelles. 1. A self-consistent mean-field lattice theory

Abstract

A self-consistent mean-field lattice theory used to model the solubilization of polycyclic aromatic hydrocarbons in poly(ethylene oxide)-poly(propylene oxide) block copolymer micelles is able to reproduce the experimental finding that the micelle-water partition coefficient of naphthalene increases with an increase in the poly(propylene oxide) content of the polymer and with polymer molecular weight. With the polycyclic aromatic hydrocarbons treated as flexible benzene chains, the model indicated a strong correlation between the micelle-water partition coefficient and the octanol-water partition coefficient of the solute, which was also observed experimentally. Linear, triblock copolymers and starlike, branched copolymers were studied. It was found that the linear polymers formed larger micelles with a more hydrophobic core environment, resulting in higher micelle-water partition coefficients.

Authors:
;  [1];  [2]
  1. Massachusetts Institute of Tech., Cambridge, MA (United States). Dept. of Chemical Engineering
  2. Wageningen Agricultural Univ., Wageningen, NL (United States)
Publication Date:
OSTI Identifier:
5717019
DOE Contract Number:  
FG02-92ER14262
Resource Type:
Journal Article
Journal Name:
Macromolecules; (United States)
Additional Journal Information:
Journal Volume: 26:21; Journal ID: ISSN 0024-9297
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COPOLYMERS; SOLUBILITY; MATHEMATICAL MODELS; MICELLAR SYSTEMS; SOLUTES; ORGANIC COMPOUNDS; ORGANIC POLYMERS; POLYMERS; 400201* - Chemical & Physicochemical Properties

Citation Formats

Hurter, P N, Hatton, T A, and Scheutjens, J M.H.M. Molecular modeling of micelle formation and solubilization in block copolymer micelles. 1. A self-consistent mean-field lattice theory. United States: N. p., 1993. Web. doi:10.1021/ma00073a010.
Hurter, P N, Hatton, T A, & Scheutjens, J M.H.M. Molecular modeling of micelle formation and solubilization in block copolymer micelles. 1. A self-consistent mean-field lattice theory. United States. https://doi.org/10.1021/ma00073a010
Hurter, P N, Hatton, T A, and Scheutjens, J M.H.M. 1993. "Molecular modeling of micelle formation and solubilization in block copolymer micelles. 1. A self-consistent mean-field lattice theory". United States. https://doi.org/10.1021/ma00073a010.
@article{osti_5717019,
title = {Molecular modeling of micelle formation and solubilization in block copolymer micelles. 1. A self-consistent mean-field lattice theory},
author = {Hurter, P N and Hatton, T A and Scheutjens, J M.H.M.},
abstractNote = {A self-consistent mean-field lattice theory used to model the solubilization of polycyclic aromatic hydrocarbons in poly(ethylene oxide)-poly(propylene oxide) block copolymer micelles is able to reproduce the experimental finding that the micelle-water partition coefficient of naphthalene increases with an increase in the poly(propylene oxide) content of the polymer and with polymer molecular weight. With the polycyclic aromatic hydrocarbons treated as flexible benzene chains, the model indicated a strong correlation between the micelle-water partition coefficient and the octanol-water partition coefficient of the solute, which was also observed experimentally. Linear, triblock copolymers and starlike, branched copolymers were studied. It was found that the linear polymers formed larger micelles with a more hydrophobic core environment, resulting in higher micelle-water partition coefficients.},
doi = {10.1021/ma00073a010},
url = {https://www.osti.gov/biblio/5717019}, journal = {Macromolecules; (United States)},
issn = {0024-9297},
number = ,
volume = 26:21,
place = {United States},
year = {Mon Oct 11 00:00:00 EDT 1993},
month = {Mon Oct 11 00:00:00 EDT 1993}
}