In the present study,
we propose, validate, and give first applications
for large-scale systems of coarse-grained models suitable for filler/polymer
interfaces based on carbon black (CB) and polyethylene (PE). The computational
efficiency of the proposed approach, based on hybrid particle-field
models (hPF), allows large-scale simulations of CB primary particles
of realistic size (∼20 nm) embedded in PE melts. The molecular
detailed models, here introduced, allow a microscopic description
of the bound layer, through the analysis of the conformational behavior
of PE chains adsorbed on different surface sites of CB primary particles,
where the conformational behavior of adsorbed chains is different
from models based on flat infinite surfaces. On the basis of the features
of the systems, an optimized version of OCCAM code for large-scale
(up to more than 8 million of beads) parallel runs is proposed and
benchmarked. The computational efficiency of the proposed approach
opens the possibility of a computational screening of the bound layer,
involving the optimal combination of surface chemistry, size, and
shape of CB aggregates and the molecular weight distribution of the
polymers achieving an important tool to address the polymer/fillers
interface and interphase engineering in the polymer industry.
Atactic poly(2-vinyl pyridine) (P2VP) is widely used in several 3D-Printing applications, in blends or, as one of the blocks, in copolymers. Moreover, several applications have been designed by exploiting the stimuli response to the pH shown by P2VP. In this paper we propose an all atom model of P2VP, based on the well-known OPLS-AA force field, which ensures wide compatibility to model complex mixtures and/or interfaces involving P2VP in composite materials. The proposed all-atom model was checked in the reproduction of structural properties and compared with experimental data. Good reproductions of mass density and X-ray scattering pattern confirm the accuracy of the proposed model. ) unless CC License in place (see abstract). ecsdl.org/site/terms_use address. Redistribution subject to ECS terms of use (see 82.58.95.26 Downloaded on 2019-06-15 to IP ) unless CC License in place (see abstract). ecsdl.org/site/terms_use address. Redistribution subject to ECS terms of use (see 82.58.95.26 Downloaded on 2019-06-15 to IP ) unless CC License in place (see abstract). ecsdl.org/site/terms_use address. Redistribution subject to ECS terms of use (see 82.58.95.26 Downloaded on 2019-06-15 to IP
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