Computer study of the solubilization of polymer chains in polyelectrolyte complex cores of polymeric nanoparticles in aqueous media

Kód výsledku v IS VaVaI

RIV/00216208:11310/18:10388730 - isvavai.cz

Výsledek na webu

https://doi.org/10.1039/c8cp05907a

DOI - Digital Object Identifier

10.1039/c8cp05907a

Jazyk výsledku

angličtina

Název v původním jazyce

Computer study of the solubilization of polymer chains in polyelectrolyte complex cores of polymeric nanoparticles in aqueous media

Popis výsledku v původním jazyce

The formation and structure of nanoparticles containing non-polar polymer chains solubilized in interpolyelectrolyte complex (IPC) cores and the partitioning of non-polar chains between bulk solvent and IPC cores were studied by coarse-grained computer simulations. The choice of the model system was inspired by experimental results published by van der Burgh et al. (Langmuir, 2004, 20, 1073-1084). The dissipative particle dynamics (DPD) simulations reproduced the structure and basic features of co-assembled nanoparticles described by experimentalists well at the semi-quantitative coarse-grained level and revealed new properties of co-assembled particles. The simulated co-assemblies were used as reference systems for the solubilization studies. Their results show that non-polar polymers (electrically neutral and compatible with core-forming chains) solubilize easily in IPC cores. They intermix with polyelectrolyte blocks in cores and do not hinder, but, on the contrary, they slightly promote the electrostatic co-assembly.

Název v anglickém jazyce

Computer study of the solubilization of polymer chains in polyelectrolyte complex cores of polymeric nanoparticles in aqueous media

Popis výsledku anglicky

The formation and structure of nanoparticles containing non-polar polymer chains solubilized in interpolyelectrolyte complex (IPC) cores and the partitioning of non-polar chains between bulk solvent and IPC cores were studied by coarse-grained computer simulations. The choice of the model system was inspired by experimental results published by van der Burgh et al. (Langmuir, 2004, 20, 1073-1084). The dissipative particle dynamics (DPD) simulations reproduced the structure and basic features of co-assembled nanoparticles described by experimentalists well at the semi-quantitative coarse-grained level and revealed new properties of co-assembled particles. The simulated co-assemblies were used as reference systems for the solubilization studies. Their results show that non-polar polymers (electrically neutral and compatible with core-forming chains) solubilize easily in IPC cores. They intermix with polyelectrolyte blocks in cores and do not hinder, but, on the contrary, they slightly promote the electrostatic co-assembly.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10404 - Polymer science

Projekt

GA16-12291S: Hierarchický přístup ke studiu rovnováhy mezi pevnou a kapalnou fází v komplexních systémech: teorie, simulace a experiment

Návaznosti

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

Rok uplatnění

2018

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Svazek periodika

20

Číslo periodika v rámci svazku

47

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

13

Strana od-do

29876-29888

Kód UT WoS článku

000452484800027

EID výsledku v databázi Scopus

2-s2.0-85058182974