Forcefields based molecular modeling on the mechanical and physical properties of emeraldine base polyaniline

X Chen, CA Yuan, KY Wong, GQ Zhang

Research output: Chapter in Book/Conference proceedings/Edited volumeConference contributionScientificpeer-review

4 Citations (Scopus)

Abstract

Molecular dynamics (MD) and molecular mechanical (MM) analysis are carried out to provide reliable and accurate model for emeraldine base polyaniline. This study validate the forcefields and model with the physical and mechanical properties of the polyaniline. The temperature effects on non-bond energy, potential energy and solubility parameter during the transformation from the rubbery to the glassy state have been analysed in this work. A new method using the solubility versus temperature (delta-T) curve for predicting the Tg of polymer are suggested. Keywords: Emeraldine base; molecular dynamics; forcefields; glass transition.
Original languageEnglish
Title of host publicationProceedings Eurosensors XXIV, September 5-8, 2010, Linz, Austria
Editors n.a.
Place of PublicationLinz, Austria
PublisherElsevier
Pages1268-1271
Number of pages4
ISBN (Print)1877-7058
Publication statusPublished - 2010
EventEurosensors XXIV - Linz, Austria
Duration: 5 Sep 20108 Sep 2010

Publication series

Name
PublisherElsevier
NameProcedia Engineering
Volume5
ISSN (Print)1877-7058

Conference

ConferenceEurosensors XXIV
CountryAustria
CityLinz
Period5/09/108/09/10

Keywords

  • conference contrib. refereed
  • Conf.proc. > 3 pag

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