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The Self-Assembly of Copolymers with One Hydrophobic and One Polyelectrolyte Block in Aqueous Media: A Dissipative Particle Dynamics Study.
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SYSNO ASEP 0463018 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title The Self-Assembly of Copolymers with One Hydrophobic and One Polyelectrolyte Block in Aqueous Media: A Dissipative Particle Dynamics Study. Author(s) Lísal, Martin (UCHP-M) RID, ORCID, SAI
Limpouchová, Z. (CZ)
Procházka, K. (CZ)Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 18, č. 24 (2016), s. 16127-16136Number of pages 10 s. Language eng - English Country GB - United Kingdom Keywords amphiphilic diblock copolymers ; hybrid olymeric micelles ; simulations Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA13-02938S GA ČR - Czech Science Foundation (CSF) Institutional support UCHP-M - RVO:67985858 UT WOS 000381056500009 EID SCOPUS 84975229417 DOI 10.1039/c6cp00341a Annotation The reversible self-assembly of symmetrical block copolymers consisting of one hydrophobic block and one ionizable polyelectrolyte block of the same length has been studied in aqueous solutions by dissipative particle dynamics simulations. In addition to three standard dissipative particle dynamics forces (conservative soft repulsion, dissipative and stochastic forces), explicit interaction between smeared charges on ions and on ionized polymer beads described by the electrostatic potential with appropriately localized charges was taken into account. The self-assembly and properties of formed core-shell micelles were investigated as functions of the degree of ionization for systems differing in the hydrophobicity of the non-ionized polyelectrolyte block and in the compatibility of the polymer blocks. This study shows that micelles undergo massive dissociation with increasing degree of ionization. The simulation data compare well with the predictions of scaling theories for systems with soluble polyelectrolytes on a semiquantitative level and broaden the knowledge of systems in poor solvents. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2017
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