Efficient Hybrid Particle-Field Coarse-Grained Model of Polymer Filler Interactions: Multiscale Hierarchical Structure of Carbon Black Particles in Contact with Polyethylene.

ABSTRACT: 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 o

SUBMITTER: Caputo S 

PROVIDER: S-EPMC8023654 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature