Temperature-Transferable Coarse-Grained potentials for ethylbenzene, polystyrene, and their mixtures

In this article, we present coarse-grained potentials of ethylbenzene developed at 298 K and of amorphous polystyrene developed at 500 K by the pressure-corrected iterative Boltzmann inversion method. The potentials are optimized against the fully atomistic simulations until the radial distribution functions generated from coarse-grained simulations are consistent with atomistic simulations. In the coarse-grained polystyrene melts of different chain lengths, the Flory exponent of 0.58 is obtained for chain statistics. Both potentials of polystyrene and ethylbenzene are transferable over a broad range of temperature. The thermal expansion coefficients of the fully atomistic simulations are well reproduced in the coarse-grained models for both systems. However, for the case of ethylbenzene, the coarse-grained potential is temperature-dependent. The potential needs to be modified by a temperature factor of √T/T0 when it is transferred to other temperatures; To = 298 K is the temperature at which the coarse-grained potential has been developed. For the case of polystyrene, the coarse-grained potential is temperature- independent. An optimum geometrical combination rule is proposed with the combination constant x = 0.4 for mutual interactions between the polystyrene monomer and ethylbenzene molecules in their mixtures at different composition and different temperature. © 2008 American Chemical Society.