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

Conference paper (2010)

Authors

X. Chen Computational Design and Mechanics - Mechanical, Maritime and Materials Engineering
C.A. Yuan Computational Design and Mechanics - Mechanical, Maritime and Materials Engineering
K.Y. Wong Computational Design and Mechanics - Mechanical, Maritime and Materials Engineering
GQ Zhang External organisation
Research Group
Computational Design and Mechanics (Mechanical, Maritime and Materials Engineering) (TU Delft)
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Published Date

2010

Language

English

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Faculty

Mechanical, Maritime and Materials Engineering

Department

Precision and Microsystems Engineering

Research Group

Computational Design and Mechanics

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.