Validation of forcefields in predicting the physical and thermophysical properties of emeraldine base polyaniline

Abstract

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. Keywords: molecular dynamicsconducting polymerforcefieldglass transition temperaturesolubility parameter Acknowledgements This study is supported by STW project (Grant No. P80084). We thank Prof. Dr C.J.M. van Rijn, Dr R. Ramaneti and T. Doan from Wageningen University for their kind support and technical discussion.