Structure and dynamics of an aqueous solution containing poly-(acrylic acid) and non-ionic surfactant octaethylene glycol n-decyl ether (C10E8) aggregates and their complexes investigated by molecular dynamics simulations.

Soft Matter
Lakshmikumar Kunche, Upendra Natarajan

Abstract

A detailed molecular dynamics simulation study of the self-assembly, intermolecular structure and thermodynamic behavior of an aqueous solution of non-ionic surfactant octa ethylene glycol n-decyl ether (C10E8) in the presence of a non-ionic polar polymer poly(acrylic acid) PAA is presented. The aggregation number Nagg and concentration of surfactant Cs in the simulation systems were varied in the range 0.01-0.32 M and 5 < Nagg < 101 (dilute to concentrated) with a dilute polymer concentration (Cp = 0.01 M). Lamellar aggregates of non-ionic surfactant in bulk aqueous solution are shown by molecular level computations for the first time. Spherical micellar aggregates and lamellar aggregates are formed at low and high Nagg, respectively. The transition from the spherical micelle phase to the lamellar phase in a binary solution is captured for the first time. A conformational transition from coiled to extended PAA chains adsorbed on the surfactant aggregate occurs at a particular value of Nagg, commensurate with the transition from spherical micelle aggregates to anisotropic lamellar aggregates. Formation of the surfactant aggregate in binary and ternary solutions and the polymer-surfactant complex in a ternary solution is enthalp...Continue Reading

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Citations

Jun 3, 2021·Soft Matter·Carina D V Martínez NarváezVivek Sharma

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Methods Mentioned

BETA
PMA

Software Mentioned

Material Studio Visualizer
GROMOS96
GAFF
GROMACS
GROMOS

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