Print Email Facebook Twitter Validation of forcefields in predicting the physical and thermophysical properties of emeraldine base polyaniline 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 & MaterialsMIP - Materials for Integrated ProductsTS - Technical SciencesMaterialsConducting polymerForcefieldGlass transition temperatureMolecular dynamicsSolubility parameter To reference this document use: 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 Files To receive the publication files, please send an e-mail request to TNO Library.