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Conformational characteristics of single flexible polyelectrolyte chain
Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
2009 (English)In: The European Physical Journal E Soft matter, ISSN 1292-8941, E-ISSN 1292-895X, Vol. 30, 341-350 p.Article in journal (Refereed) Published
Abstract [en]

The behavior of a flexible anionic chain of 150 univalent and negatively charged beads connected by harmonic-like potential interactions with each other in the presence of equal number of positive and free counterions, observed in molecular dynamics simulations with Langevin thermostat, is described in a temperature range from 0.1 to 10.0 in reduced units. The total and Coulombic energies, radial distribution functions, radii of gyration, end-to-end distances of the chain are depicted. Our results turned out to be qualitatively similar to the results obtained earlier for a lattice polyelectrolyte model, including temperature maximum of the polyelectrolyte chain and internal phase transition which seems to occur abruptly at low temperatures for all the systems studied, judging from the shape of end-to end distance, gyration radius and energy profiles.

Place, publisher, year, edition, pages
2009. Vol. 30, 341-350 p.
Keyword [en]
Polyelectrolytes, Computational modeling; simulation
National Category
Inorganic Chemistry
Research subject
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:su:diva-35603DOI: 10.1140/epje/i2009-10532-5ISI: 000273035300001OAI: oai:DiVA.org:su-35603DiVA: diva2:288968
Available from: 2010-01-22 Created: 2010-01-19 Last updated: 2017-12-12Bibliographically approved

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Lyubartsev, AlexanderLaaksonen, Aatto
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