A new particle-based bottom-up method to develop coarse-grained models of polymers is presented and applied to polystyrene. The multiscale coarse-graining (MS-CG) technique of Izvekov et al. [J. Chem. Phys. 120, 10896 (2004)] is applied to a polymer system to calculate nonbonded interactions. The inverse Boltzmann inversion method was used to parametrize the bonded and bond-angle bending interactions. Molecular dynamics simulations were performed, and the CG model exhibited a significantly lower modulus compared to the atomistic model at low temperature and high strain rate. In an attempt to improve the CG model performance, several other parametrization schemes were used to build other models from this base model. The first of these models included standard frictional forces through use of the constant-temperature dissipative particle dynamics method that improved the modulus, yet was not transferrable to higher temperatures and lower strain rates. Other models were built by increasing the attraction between CG beads through direct manipulation of the nonbonded potential, where an improvement of the stress response was found. For these models, two parametrization protocols that shifted the force to more attractive values were explored. The first protocol involved a uniform shift, while the other protocol shifted the force in a more localized region. The uniformly shifted potential greatly affected the structure of the equilibrium model as compared to the locally shifted potential, yet was more transferrable to different temperatures and strain rates. Further improvements in the coarse-graining protocol to generate models that more satisfactorily capture mechanical properties are suggested.

• Received 13 November 2012

DOI:https://doi.org/10.1103/PhysRevE.87.042606