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MOLECULAR MODELING OF CHITOSAN / POLYETHYLENE OXIDE POLYMER BLENDS

The result's identifiers

  • Result code in 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>

  • Alternative codes found

    RIV/61989100:27640/14:86092226

  • Result on the web

    <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

Alternative languages

  • Result language

    angličtina

  • Original language name

    MOLECULAR MODELING OF CHITOSAN / POLYETHYLENE OXIDE POLYMER BLENDS

  • Original language description

    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.

  • Czech name

  • Czech description

Classification

  • Type

    D - Article in proceedings

  • CEP classification

    CD - Macromolecular chemistry

  • OECD FORD branch

Result continuities

  • Project

    <a href="/en/project/ED1.1.00%2F02.0070" target="_blank" >ED1.1.00/02.0070: IT4Innovations Centre of Excellence</a><br>

  • Continuities

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

Others

  • Publication year

    2014

  • Confidentiality

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

Data specific for result type

  • Article name in the collection

    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

  • e-ISSN

  • Number of pages

    5

  • Pages from-to

    275-279

  • Publisher name

    Tanger

  • Place of publication

    Ostrava

  • Event location

    Brno

  • Event date

    Oct 16, 2013

  • Type of event by nationality

    WRD - Celosvětová akce

  • UT code for WoS article

    000352070900048