Number of the records: 1
The Electrostatic co-Assembly in non-Stoichiometric Aqueous Mixtures of Copolymers Composed of One Neutral Water-Soluble and One Polyelectrolyte (Either Positively or Negatively Charged) Block: A Dissipative Particle Dynamics Study.
- 1.
SYSNO ASEP 0463011 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title The Electrostatic co-Assembly in non-Stoichiometric Aqueous Mixtures of Copolymers Composed of One Neutral Water-Soluble and One Polyelectrolyte (Either Positively or Negatively Charged) Block: A Dissipative Particle Dynamics Study. Author(s) Šindelka, K. (CZ)
Limpouchová, Z. (CZ)
Lísal, Martin (UCHP-M) RID, ORCID, SAI
Procházka, K. (CZ)Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 18, č. 24 (2016), s. 16137-16151Number of pages 15 s. Language eng - English Country GB - United Kingdom Keywords responsive polymeric micelles ; coacervate core micelles ; mesoscopic simulation 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 000381056500010 EID SCOPUS 84975159154 DOI 10.1039/c6cp01047d Annotation The electrostatic co-assembly in non-stoichiometric aqueous mixtures of diblock copolymers composed of a neutral water-soluble block and an either positively or negatively charged polyelectrolyte (PE) block has been studied by dissipative particle dynamics (DPD) simulations. The employed DPD variant includes explicit electrostatics and enables the investigation of the role of small ions in the co-assembly. The properties of core–shell associates containing insoluble interpolyelectrolyte complex cores and protective neutral shells were investigated as functions of the ratio of positive-to-negative charges in the system. This ratio was varied by increasing the number of positively charged PE chains of the same length as those of negatively charged chains, and by changing the PE length and charge density. The simulation results show that the associates formed in non-stoichiometric mixtures differ from those formed in stoichiometric mixtures: their association numbers are lower, their cores are charged and a fraction of excess chains remain free in the non-associated state. The study demonstrates the important role of the compatibility of the counterions with the polymer blocks. It simultaneously emphasizes the necessity of including the electrostatic interaction of all the charged species in the DPD computational scheme. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2017
Number of the records: 1