Revealing the percolation–agglomeration transition in polymer nanocomposites via MD-informed continuum RVEs with elastoplastic interphases - dataset (Q6711061)

Abstract:from [1] This contribution builds the concluding step of a multiscale approach to effectively capture the mechanicalbehavior of polymer nanocomposites (PNCs), in this case, silica-modified polystyrene. By introducingcontinuum-based representative volume elements (RVEs) that employ previously identified elastoplastic propertygradients 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 withthe respective finite-element RVEs, and stressstrain curves are derived. The elastic and plastic materialproperties of the RVE can then be extracted and analyzed quantitatively by fitting the stressstrain curveswith a Voce-type elastoplasticity formulation.At small degrees of agglomeration, i.e., good particle dispersion, in combination with sufficiently largeparticle volume fraction, percolation bands form, leading to improved elastic and plastic properties. Higherdegrees 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 interphaserepresentation of our RVEs enables the investigation of the transition from beneficial percolation to unfavorableagglomeration. Ultimately, this contribution establishes a link between the effects of particle size, particlevolume fraction, agglomeration, and percolation, which have so far only been discussed separately in theliterature.Our methodology offers new insights into the structureproperty relations of PNCs and their resultingmechanical behavior. The underlying multiscale approach with a systematic transition from molecular tomicroscopic scales is required to complement experimental observations and exploit the full potential of PNCs. Contact: Maximilian RiesInstitute of Applied MechanicsFriedrich-Alexander-Universitt Erlangen-NrnbergEgerlandstr. 591058 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 percolationagglomeration 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 contentPercent-fillerrad_filler radiusnm - degree of agglomeration is defined in [1] - filler content is given in volume percent - filler radius is given in nanometer