Revealing the percolation–agglomeration transition in polymer nanocomposites via MD-informed continuum RVEs with elastoplastic interphases - dataset

Abstract:
from [1]

This contribution builds the concluding step of a multiscale approach to effectively capture the mechanical 
behavior of polymer nanocomposites (PNCs), in this case, silica-modified polystyrene. By introducing 
continuum-based representative volume elements (RVEs) that employ previously identified elastoplastic property 
gradients for the interphases surrounding the fillers, the effects of particle size, particle volume fraction, 
and agglomeration on the mechanical performance are investigated. Uniaxial tension tests are simulated with 
the respective finite-element RVEs, and stress–strain curves are derived. The elastic and plastic material 
properties of the RVE can then be extracted and analyzed quantitatively by fitting the stress–strain curves 
with a Voce-type elastoplasticity formulation. 
At small degrees of agglomeration, i.e., good particle dispersion, in combination with sufficiently large 
particle volume fraction, percolation bands form, leading to improved elastic and plastic properties. Higher 
degrees of agglomeration or particle clusters behave like large single particles, which has an adverse effect, i.e., 
the nanoscale size effect is thereby neutralized. Therefore, the precise MD-informed elastoplastic interphase 
representation of our RVEs enables the investigation of the transition from beneficial percolation to unfavorable 
agglomeration. Ultimately, this contribution establishes a link between the effects of particle size, particle 
volume fraction, agglomeration, and percolation, which have so far only been discussed separately in the 
literature. 
Our methodology offers new insights into the structure–property relations of PNCs and their resulting 
mechanical behavior. The underlying multiscale approach with a systematic transition from molecular to 
microscopic scales is required to complement experimental observations and exploit the full potential of PNCs. 

Contact:

Maximilian Ries
Institute of Applied Mechanics
Friedrich-Alexander-Universität Erlangen-Nürnberg
Egerlandstr. 5
91058 Erlangen

Software:

All finite element simulations were performed with Simulia Abaqus/CAE2018 

License:

Creative Commons Attribution Non Commercial 4.0 International

Context:

Data set supplementing  journal paper:

[1] E.-M. Richter, G. Possart, P. Steinmann, S. Pfaller, & M. Ries, “Revealing the percolation–agglomeration transition in polymer nanocomposites via MD-informed continuum RVEs with elastoplastic interphases,” Composites Part B: Engineering, vol. 281, p. 111477, 2024.

Content:

- excel sheet summarizing all RVE simulations in combination with the elastoplastic constitutive model calibration: elastoplastic_constitutive_model_calibration.xlsx
- input data for each RVE FE simulation in *.inp format following the naming convention:
    agg_<degree of agglomeration>-fillercont_<filler content>Percent-fillerrad_<filler radius>nm
    - degree of agglomeration is defined in [1]
    - filler content is given in volume percent
    - filler radius is given in nanometer