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

X Chen; CA Yuan; KY Wong; GQ Zhang

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

X Chen, CA Yuan, KY Wong, GQ Zhang

Computational Design and Mechanics

Research output: Chapter in Book/Conference proceedings/Edited volume › Conference contribution › Scientific › peer-review

9 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 language	English
Title of host publication	Proceedings Eurosensors XXIV, September 5-8, 2010, Linz, Austria
Editors	n.a.
Place of Publication	Linz, Austria
Publisher	Elsevier
Pages	1268-1271
Number of pages	4
ISBN (Print)	1877-7058
Publication status	Published - 2010
Event	Eurosensors XXIV - Linz, Austria Duration: 5 Sept 2010 → 8 Sept 2010

Publication series

Name
Publisher	Elsevier

Name	Procedia Engineering
Volume	5
ISSN (Print)	1877-7058

Conference

Conference	Eurosensors XXIV
Country/Territory	Austria
City	Linz
Period	5/09/10 → 8/09/10

Keywords

conference contrib. refereed
Conf.proc. > 3 pag

Cite this

@inproceedings{fef91a14776e4605b00de5804bc2e010,

title = "Forcefields based molecular modeling on the mechanical and physical properties of emeraldine base polyaniline",

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.",

keywords = "conference contrib. refereed, Conf.proc. > 3 pag",

author = "X Chen and CA Yuan and KY Wong and GQ Zhang",

year = "2010",

language = "English",

isbn = "1877-7058",

publisher = "Elsevier",

pages = "1268--1271",

editor = "n.a.",

booktitle = "Proceedings Eurosensors XXIV, September 5-8, 2010, Linz, Austria",

note = "Eurosensors XXIV ; Conference date: 05-09-2010 Through 08-09-2010",

}

Forcefields based molecular modeling on the mechanical and physical properties of emeraldine base polyaniline. / Chen, X; Yuan, CA; Wong, KY et al.
Proceedings Eurosensors XXIV, September 5-8, 2010, Linz, Austria. ed. / n.a. Linz, Austria: Elsevier, 2010. p. 1268-1271 (Procedia Engineering; Vol. 5).

Research output: Chapter in Book/Conference proceedings/Edited volume › Conference contribution › Scientific › peer-review

TY - GEN

T1 - Forcefields based molecular modeling on the mechanical and physical properties of emeraldine base polyaniline

AU - Chen, X

AU - Yuan, CA

AU - Wong, KY

AU - Zhang, GQ

PY - 2010

Y1 - 2010

N2 - 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.

AB - 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.

KW - conference contrib. refereed

KW - Conf.proc. > 3 pag

M3 - Conference contribution

SN - 1877-7058

SP - 1268

EP - 1271

BT - Proceedings Eurosensors XXIV, September 5-8, 2010, Linz, Austria

A2 - n.a., null

PB - Elsevier

CY - Linz, Austria

T2 - Eurosensors XXIV

Y2 - 5 September 2010 through 8 September 2010

ER -

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

Abstract

Publication series

Conference

Keywords

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