Title
Validation of forcefields in predicting the physical and thermophysical properties of emeraldine base polyaniline
Author
Chen, X.P.
Yuan, C.A.
Wong, C.K.Y.
Koh, S.W.
Zhang, G.Q.
Publication year
2011
Abstract
We report a molecular modelling study to validate the forcefields [condensed-phase optimised molecular potentials for atomistic simulation studies (COMPASS) and polymer-consistent forcefield (PCFF)] in predicting the physical and thermophysical properties of polymers. This work comprises of two key steps: (1) generating and validating the molecular model in predicting the material properties of the bulk amorphous emeraldine base polyaniline and (2) modelling the glass-rubber transition of the polymer. From all the molecular dynamics simulation results, it clearly shows that the more recent COMPASS forcefield provides a higher accuracy in predicting the polymer properties than PCFF, and it enables a more accurate prediction of condensed-phase properties (density, glass transition temperature, solubility parameters, etc.) in a broad range of temperature for various applications. © 2011 Taylor & Francis.
Subject
Mechatronics, Mechanics & Materials
MIP - Materials for Integrated Products
TS - Technical Sciences
Materials
Conducting polymer
Forcefield
Glass transition temperature
Molecular dynamics
Solubility parameter
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http://resolver.tudelft.nl/uuid:74fe1e98-2568-4e9c-93b2-984d7e4434b1
TNO identifier
443018
ISSN
0892-7022
Source
Molecular Simulation, 37 (12), 990-996
Document type
article