MOLECULAR MODELING OF CHITOSAN / POLYETHYLENE OXIDE POLYMER BLENDS

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F14%3A86092226" target="_blank" >RIV/61989100:27740/14:86092226 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27640/14:86092226

Výsledek na webu

<a href="http://konsys-t.tanger.cz/files/proceedings/14/reports/1948.pdf" target="_blank" >http://konsys-t.tanger.cz/files/proceedings/14/reports/1948.pdf</a>

DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

MOLECULAR MODELING OF CHITOSAN / POLYETHYLENE OXIDE POLYMER BLENDS

Popis výsledku v původním jazyce

The aim of this contribution is to give closer information about structure of chitosan/polyethylene oxide polymer blends in preparatory solution for electrospinning. Special attention has been paid to the interaction between both polymers. Molecular modeling using ab-initio force field in Accelrys Materials Studio modeling environment was performed in this study. Compositions of model systems were derived from the compositions of real preparatory solutions which are used as input for electrospinning process. Molecular modeling on the basis of energy minimization and molecular dynamics revealed that deacetylation as well as deprotonation of chitosan amino groups play a key role for stability of resulted polymer blend. Three following parameters were used to characterize the optimized models: interaction energies between investigated polymers, structure characteristics and miscibility factor as described by Flory-Huggins theory.

Název v anglickém jazyce

MOLECULAR MODELING OF CHITOSAN / POLYETHYLENE OXIDE POLYMER BLENDS

Popis výsledku anglicky

The aim of this contribution is to give closer information about structure of chitosan/polyethylene oxide polymer blends in preparatory solution for electrospinning. Special attention has been paid to the interaction between both polymers. Molecular modeling using ab-initio force field in Accelrys Materials Studio modeling environment was performed in this study. Compositions of model systems were derived from the compositions of real preparatory solutions which are used as input for electrospinning process. Molecular modeling on the basis of energy minimization and molecular dynamics revealed that deacetylation as well as deprotonation of chitosan amino groups play a key role for stability of resulted polymer blend. Three following parameters were used to characterize the optimized models: interaction energies between investigated polymers, structure characteristics and miscibility factor as described by Flory-Huggins theory.

Druh

D - Stať ve sborníku

CEP obor

CD - Makromolekulární chemie

OECD FORD obor

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Projekt

<a href="/cs/project/ED1.1.00%2F02.0070" target="_blank" >ED1.1.00/02.0070: Centrum excelence IT4Innovations</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název statě ve sborníku

NANOCON 2013 : 5th international conference : October 16th-18th 2013, hotel Voroněž I, Brno, Czech Republic, EU : conference proceedings [CD-ROM]

ISBN

978-80-87294-47-5

ISSN

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e-ISSN

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Počet stran výsledku

5

Strana od-do

275-279

Název nakladatele

Tanger

Místo vydání

Ostrava

Místo konání akce

Brno

Datum konání akce

16. 10. 2013

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

000352070900048