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

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.