Self-assembly and Co-assembly of Block Polyelectrolytes in Aqueous Solutions. Dissipative Particle Dynamics with Explicit Electrostatics.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F16%3A00467750" target="_blank" >RIV/67985858:_____/16:00467750 - isvavai.cz</a>

Alternative codes found

RIV/00216208:11310/16:10332093 RIV/44555601:13440/16:43888233

Result on the web

<a href="http://dx.doi.org/10.1080/00268976.2016.1225130" target="_blank" >http://dx.doi.org/10.1080/00268976.2016.1225130</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/00268976.2016.1225130" target="_blank" >10.1080/00268976.2016.1225130</a>

Result language

angličtina

Original language name

Self-assembly and Co-assembly of Block Polyelectrolytes in Aqueous Solutions. Dissipative Particle Dynamics with Explicit Electrostatics.

Original language description

This topical review outlines the principles of dissipative particle dynamics (DPD) and discusses its use for studying electrically charged systems – particularly its application for investigation of the selfassembly of polyelectrolytes in aqueous solutions. Special emphasis is placed onDPD with incorporation of explicit electrostatic forces (DPD-E). At present, this empoweredmethod is being used by only a few research groups and most studies of polyelectrolyte self-assembly are based on the implicit solventnionic strength’approach which completely ignores electrostatics. The inclusion of electrostatics in the DPD machinery not only complicates the calculations and considerably slows down the simulation run, but it also generates some problems of primary importance that have to be solved prior to employing DPD-E to study practically important systems. In the introductory parts, we describe the principles of DPD-E, analyse all the problematic issues and show how they can be resolved or overcome. The later parts demonstrate the successful application of DPD-E. We discuss papers that study the self-assembling behaviour of two different practically important systems and show that they not only closely reproduce all the decisive features of the behaviour, but also reveal new details that are difficult to access for experimentalists. The topical review shows that the tedious calculations areworthwhile: (1) DPD-E simulations are concernedwith the true principles of the behaviour of polyelectrolyte systems and therefore provide reliable data and (2) the practically important advantage of computer simulations, i.e. their predictive power (at the level of the employed coarse-graining), which is a questionable aspect in simulations that use physically impoverished models, is not endangered in the case of DPD-E.n

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2016

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Molecular Physics

ISSN

0026-8976

e-ISSN

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Volume of the periodical

114

Issue of the periodical within the volume

21

Country of publishing house

GB - UNITED KINGDOM

Number of pages

16

Pages from-to

3077-3092

UT code for WoS article

000389648800001

EID of the result in the Scopus database

2-s2.0-85002825806