DOI: 10.5281/zenodo.7024651
title: A quantitative interphase model for polymer nanocomposites: Verification, validation, and consequences regarding size effects: dataset

description: <strong>Abstract:</strong><br> (from [1]) The enhanced mechanical behavior of polymer nanocomposites with spherical filler particles is attributed to the formation of matrix-filler interphases. The nano-scale leads to particularly high interphase volume fractions while rendering experimental investigations extremely difficult. Previously, we introduced a molecular dynamics-based interphase model capturing the crucial spatial profiles of elastic and inelastic properties inside the interphase. This contribution demonstrates that our model captures polymer nanocomposites’ essential characteristics reported from experiments. To this end, we thoroughly verify and validate the model before discussing the resulting local plastic strain distribution. Furthermore, we obtain a reinforcement in terms of the overall stiffness for smaller particles and higher filler contents, while the influence of particle spacing seems negligible, matching experimental observations in the literature. This paper proposes a methodology to unravel the underlying complex mechanical behavior of polymer nanocomposites and to translate the findings into engineering quantities accessible to a broader audience and technical applications. <br> <br> <strong>Contact:</strong><br> Maximilian Ries<br> Institute of Applied Mechanics<br> Friedrich-Alexander-Universität Erlangen-Nürnberg<br> Egerlandstr. 5<br> 91058 Erlangen <strong>Software:</strong><br> Abaqus version R2018 <strong>License:</strong><br> Creative Commons Attribution 4.0 International<br> <br> <strong>Context:</strong><br> Data set supplementing journal paper:<br> [1] Ries, M.; Weber, F.; Possart, G.; Steinmann, P. & Pfaller, S., “A quantitative interphase model for polymer nanocomposites: Verification, validation, and consequences regarding size effects”, Composites Part A: Applied Science and Manufacturing, 2022, 107094.<br> This dataset contains the results presented in [1] and the necessary data to obtain those. <br> <strong>Content:</strong> simulation folder denotation (“-” used instead of decimal points):<br> distance_particles _ radius_particle _ thickness_ip _ num_ip _ length_box _ factor_el_length _ fraction_box_length _ switch_mat_ip with distance_particles: center distance of the nanoparticles in nm radius_particle: radius of the nanoparticles in nm thickness_ip: thickness of the interphase layers in nm num_ip: number of interphase layers length_box: box edge length in nm factor_el_length: factor scaling the element length on the arcs of the interphase layers (element length = factor_el_length * thickness_ip) fraction_box_length: matrix element length = length_box / fraction_box_length switch_mat_ip: if = 0: interphases are assigned their actual material properties, if = 1: interphases are assigned the material properties of the bulk <br> <br> each simulation folder contains the following file types: .cae: Abaqus model database, containing parts, meshes, loads, etc. .dat: Printed output from the analysis input file processor, as well as printed output of selected results written during the analysis .inp: Analysis input file .log: Log file, which contains start and end times for modules run by the current execution procedure .msg: Diagnostic or informative messages about the progress of the solution .odb: Output database containing all results data from an Abaqus analysis .sta: Status file with increment summaries <strong>folder structure:</strong> Standard_case:<br> simulation folders of the standard close (particle center distance: 5.1776 nm) and distant (particle center distance: 7.9481 nm) cases (particle radius: 2 nm, filler content 0.054 vol.%, number of interphase layers: 4, factor_el_length: 1.0) and further particle center distances Layers:<br> simulation folders with different numbers of interphase layers, i.e., different values for num_ip, based on the standard close and distant cases Close_case Distant_case Mesh:<br> simulation folders with different mesh qualities, i.e., different values for factor_el_length, based on the standard close and distant cases Close_case Distant_case Particle_size:<br> simulation folders with different particle sizes 2_nm: simulation folders with particle surface distance 2 nm vol_ratio_0-00054: simulation folders with filler content 0.054 vol.% vol_ratio_0-0075: simulation folders with filler content 0.75 vol.% 4_nm: simulation folders with particle surface distance 4 nm vol_ratio_0-00054: simulation folders with filler content 0.054 vol.% vol_ratio_0-0075: simulation folders with filler content 0.75 vol.% 8_nm: simulation folders with particle surface distance 8 nm vol_ratio_0-00054: simulation folders with filler content 0.054 vol.% vol_ratio_0-0075: simulation folders with filler content 0.75 vol.%
description: Sebastian Pfaller is funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) - 396414850 (Individual Research Grant 'Identifikation von Interphaseneigenschaften in Nanokompositen'). Maximilian Ries, Felix Weber, Paul Steinmann, and Sebastian Pfaller are funded by the DFG - 377472739 (Research Training Group GRK 2423 'Fracture across Scales - FRASCAL').