Using dissipative particle dynamics to model polymeric systems

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F25%3A10508837" target="_blank" >RIV/00216208:11310/25:10508837 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/B978-0-44-327314-8.00022-1" target="_blank" >https://doi.org/10.1016/B978-0-44-327314-8.00022-1</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/B978-0-44-327314-8.00022-1" target="_blank" >10.1016/B978-0-44-327314-8.00022-1</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Using dissipative particle dynamics to model polymeric systems

Popis výsledku v původním jazyce

Dissipative Particle Dynamics (DPD) is a powerful mesoscopic modeling tool in polymer science due to its ability to simulate large assemblies of macromolecules over extended timescales, capturing essential physical interactions such as thermal and hydrodynamic effects. Its versatility in handling complex, multicomponent systems makes it indispensable for advancing both theoretical understanding and practical applications of polymer-based materials. DPD bridges the gap between molecular dynamics, which examines interactions at the atomic level, and macroscopic continuum methods, which describe the bulk properties of polymeric systems. DPD relies on coarse-graining, grouping atoms or molecules into larger soft beads and attenuating unimportant details and chemical effects, while preserving system interactions at the mesoscopic level. This review comprehensively covers the use of DPD in modeling polymeric systems, along with its underlying principles and parametrization. We begin with polymer solutions and melts but primarily focus on polymer self-assembly and polyelectrolyte co-assembly. We conclude with a discussion on polymers under confinement and at solid surfaces. Since coarse-graining is an inherent feature of modern polymer theories, and DPD polymer models are analogous to those used in polymer physics, we also outline the correspondence between the outcomes of polymer theories and DPD modeling.

Název v anglickém jazyce

Using dissipative particle dynamics to model polymeric systems

Popis výsledku anglicky

Dissipative Particle Dynamics (DPD) is a powerful mesoscopic modeling tool in polymer science due to its ability to simulate large assemblies of macromolecules over extended timescales, capturing essential physical interactions such as thermal and hydrodynamic effects. Its versatility in handling complex, multicomponent systems makes it indispensable for advancing both theoretical understanding and practical applications of polymer-based materials. DPD bridges the gap between molecular dynamics, which examines interactions at the atomic level, and macroscopic continuum methods, which describe the bulk properties of polymeric systems. DPD relies on coarse-graining, grouping atoms or molecules into larger soft beads and attenuating unimportant details and chemical effects, while preserving system interactions at the mesoscopic level. This review comprehensively covers the use of DPD in modeling polymeric systems, along with its underlying principles and parametrization. We begin with polymer solutions and melts but primarily focus on polymer self-assembly and polyelectrolyte co-assembly. We conclude with a discussion on polymers under confinement and at solid surfaces. Since coarse-graining is an inherent feature of modern polymer theories, and DPD polymer models are analogous to those used in polymer physics, we also outline the correspondence between the outcomes of polymer theories and DPD modeling.

Druh

C - Kapitola v odborné knize

CEP obor

—

OECD FORD obor

10404 - Polymer science

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název knihy nebo sborníku

Computational Methods for the Multiscale Modeling of Soft Matter

ISBN

978-0-443-27314-8

Počet stran výsledku

33

Strana od-do

3-35

Počet stran knihy

482

Název nakladatele

Academic Press (Elsevier)

Místo vydání

Amsterdam

Kód UT WoS kapitoly

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