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Molecular Dynamics Simulations Investigation of Structure and Thermodynamic Properties of Symmetric Poly(styrene-block-acrylic acid) (PS-b-PAA) Micelle in Salt-Free Aqueous Solution
Published in Wiley-VCH Verlag
2015
Volume: 24
   
Issue: 6
Pages: 580 - 594
Abstract

The structure and thermodynamic aspects of symmetric poly(styrene-block-acrylicacid)(PS-b-PAA) copolymer micelle in salt-free aqueous solution as a function of ionization (f) of PAA was probed by molecular dynamics simulations. Quantitative comparison of micelle radius shows that the GROMOS parameter set gives the best agreement with experiment. As f increases, Micelle size increases, attains spherical shape, PS surface area increases, and PAA water hydrogen-bonds increases. Pair correlation functions and solvation enthalpy show that PS interactions are insensitive to f. Density profiles and solvation enthalpy of PAA-Na+, water-Na+ pairs confirm the micelle being in the "osmotic regime" experiments. © 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

About the journal
JournalData powered by TypesetMacromolecular Theory and Simulations
PublisherData powered by TypesetWiley-VCH Verlag
ISSN10221344
Open AccessNo
Concepts (20)
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    Block copolymers
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    Enthalpy
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    Hydrogen bonds
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    Micelles
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    Polyelectrolytes
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    Solutions
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    Solvation
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    Structure (composition)
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    Styrene
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    Thermodynamic properties
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    Thermodynamics
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    COPOLYMER MICELLES
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    Molecular dynamics simulations
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    Molecular simulations
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    Pair correlation functions
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    POLYELECTROLYTE MICELLES
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    Quantitative comparison
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    SOLVATION ENTHALPY
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    THERMODYNAMIC ASPECTS
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    Molecular dynamics