Dissipative Particle Dynamics Simulations of Polyelectrolyte Self-Assemblies. Methods with Explicit Electrostatics.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F17%3A00477710" target="_blank" >RIV/67985858:_____/17:00477710 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11310/17:10368192 RIV/44555601:13440/17:43893515

Výsledek na webu

<a href="http://dx.doi.org/10.1134/S1811238217010052" target="_blank" >http://dx.doi.org/10.1134/S1811238217010052</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1134/S1811238217010052" target="_blank" >10.1134/S1811238217010052</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Dissipative Particle Dynamics Simulations of Polyelectrolyte Self-Assemblies. Methods with Explicit Electrostatics.

Popis výsledku v původním jazyce

This feature article is addressed to a broad community of polymer scientists, both theoreticians and experimentalists. We present several examples of our dissipative particle dynamics (DPD) simulations of selfand co-assembling polyelectrolyte systems to illustrate the power of DPD. In the first part, we briefly outline basic principles of DPD. Special emphasis is placed on the incorporation of explicit electrostatic forces into DPD, on their calibration with respect to the soft repulsion forces and on the use of DPD for studying the self-assembly of electrically charged polymer systems. At present, the method with explicit electrostatics is being used in a number of studies of the behavior of single polyelectrolyte chains, their interaction with other components of the system, etc. However, in DPD studies of self-assembly, which require high numbers of chains, only a few research groups use explicit electrostatics. Most studies of polyelectrolyte self-assembly are based on the mplicit solvent ionic strength approach, which completely ignores the long-range character of electrostatic interactions, because their evaluation complicates and considerably slows down the DPD simulation runs. We aim at the analysis of the impact of explicit electrostatics on simulation results.

Název v anglickém jazyce

Dissipative Particle Dynamics Simulations of Polyelectrolyte Self-Assemblies. Methods with Explicit Electrostatics.

Popis výsledku anglicky

This feature article is addressed to a broad community of polymer scientists, both theoreticians and experimentalists. We present several examples of our dissipative particle dynamics (DPD) simulations of selfand co-assembling polyelectrolyte systems to illustrate the power of DPD. In the first part, we briefly outline basic principles of DPD. Special emphasis is placed on the incorporation of explicit electrostatic forces into DPD, on their calibration with respect to the soft repulsion forces and on the use of DPD for studying the self-assembly of electrically charged polymer systems. At present, the method with explicit electrostatics is being used in a number of studies of the behavior of single polyelectrolyte chains, their interaction with other components of the system, etc. However, in DPD studies of self-assembly, which require high numbers of chains, only a few research groups use explicit electrostatics. Most studies of polyelectrolyte self-assembly are based on the mplicit solvent ionic strength approach, which completely ignores the long-range character of electrostatic interactions, because their evaluation complicates and considerably slows down the DPD simulation runs. We aim at the analysis of the impact of explicit electrostatics on simulation results.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA16-12291S" target="_blank" >GA16-12291S: Hierarchický přístup ke studiu rovnováhy mezi pevnou a kapalnou fází v komplexních systémech: teorie, simulace a experiment</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Polymer Science Series C

ISSN

1811-2382

e-ISSN

—

Svazek periodika

59

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

25

Strana od-do

77-101

Kód UT WoS článku

000408116600009

EID výsledku v databázi Scopus

2-s2.0-85027998956