Dataset Information

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 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.

SUBMITTER: Caputo S

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

REPOSITORIES: biostudies-literature

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

Caputo Stefano S Hristov Velichko V Nicola Antonio De A Herbst Harald H Pizzirusso Antonio A Donati Greta G Munaò Gianmarco G Albunia Alexandra Romina AR Milano Giuseppe G

Journal of chemical theory and computation 20210212 3

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 ...[more]

PMID: 33577311

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Project description:Understanding and characterizing semi-crystalline models with crystalline and amorphous segments is crucial for industrial applications. A coarse-grained molecular dynamics (CGMD) simulations study probed the crystal network formation in high-density polyethylene (HDPE) from melt, and shed light on tensile properties for microstructure analysis. Modified Paul-Yoon-Smith (PYS/R) forcefield parameters are used to compute the interatomic forces among the PE chains. The isothermal crystallization at 300 K and 1 atm predicts the multi-nucleus crystal growth; moreover, the lamellar crystal stems and amorphous region are alternatively oriented. A one-dimensional density distribution along the alternative lamellar stems further confirms the ordering of the lamellar-stack orientation. Using this plastic model preparation approach, the semi-crystalline model density (ρcr) of ca. 0.913 g·cm-3 and amorphous model density (ρam) of ca. 0.856 g·cm-3 are obtained. Furthermore, the ratio of ρcr/ρam ≈ 1.06 is in good agreement with computational (≈1.096) and experimental (≈1.14) data, ensuring the reliability of the simulations. The degree of crystallinity (χc) of the model is ca. 52% at 300 K. Nevertheless, there is a gradual increase in crystallinity over the specified time, indicating the alignment of the lamellar stems during crystallization. The characteristic stress-strain curve mimicking tensile tests along the z-axis orientation exhibits a reversible sharp elastic regime, tensile strength at yield ca. 100 MPa, and a non-reversible tensile strength at break of 350%. The cavitation mechanism embraces the alignment of lamellar stems along the deformation axis. The study highlights an explanatory model of crystal network formation for the PE model using a PYS/R forcefield, and it produces a microstructure with ordered lamellar and amorphous segments with robust mechanical properties, which aids in predicting the microstructure-mechanical property relationships in plastics under applied forces.

Dataset Information

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

Publications

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

Similar Datasets

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