Journal
MACROMOLECULES
Volume 41, Issue 24, Pages 9919-9929Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ma801910r
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- BASF SE
- Ludwigshafen
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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 root T/T-0 when it is transferred to other temperatures; T-0 = 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.
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