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Dissipative Particle Dynamics Simulations of Polyelectrolyte Self-Assemblies. Methods with Explicit Electrostatics.
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SYSNO ASEP 0477710 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Dissipative Particle Dynamics Simulations of Polyelectrolyte Self-Assemblies. Methods with Explicit Electrostatics. Tvůrce(i) Lísal, Martin (UCHP-M) RID, ORCID, SAI
Šindelka, K. (CZ)
Suchá, L. (CZ)
Limpouchová, Z. (CZ)
Procházka, K. (CZ)Zdroj.dok. Polymer Science Series C. - : MAIK NAUKA/INTERPERIODICA/SPRINGER - ISSN 1811-2382
Roč. 59, č. 1 (2017), s. 77-101Poč.str. 25 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova block-copolymer micelles ; responsive polymeric micelles ; drug-delivery Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Physical chemistry CEP GA16-12291S GA ČR - Grantová agentura ČR Institucionální podpora UCHP-M - RVO:67985858 UT WOS 000408116600009 EID SCOPUS 85027998956 DOI 10.1134/S1811238217010052 Anotace 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. Pracoviště Ústav chemických procesů Kontakt Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Rok sběru 2018
Počet záznamů: 1