TY - JOUR

T1 - Optimization assisted coarse-grained modeling of agglomerated nanoparticle reinforced thermosetting polymers

AU - Mousavi, Atiyeh Alsadat

AU - Arash, Behrouz

AU - Rolfes, Raimund

N1 - Funding Information: This work originates from the Research Unit FOR 2021: “Acting Principles of Nano-Scaled Matrix Additives for Composite Structures”, funded by the German Research Foundation ( DFG ). The authors wish to express their gratitude for the financial support. Furthermore, the authors acknowledge the support by the LUIS scientific computing cluster, which is funded by the Leibniz University Hannover , Germany, the Lower Saxony Ministry of Science and Culture (MWK), Germany, and the DFG , Germany.

PY - 2021/5/26

Y1 - 2021/5/26

N2 - The interactions between nanoparticles and thermosetting polymers strongly control the overall mechanical properties of polymer nanocomposites. In this study, a coarse-grained model for agglomerated boehmite nanoparticle/epoxy nanocomposites is developed to capture the interactions at the nanoscale. An optimization assisted modified iterative Boltzmann inversion method is proposed to calibrate coarse-grained force fields with two different levels of coarse-graining for an epoxy matrix. Furthermore, the coarse-grained force field of nanoparticles is obtained using the strain energy conservation between coarse-grained models and all-atom systems. The proposed model has the ability to obtain transferable force fields allowing the prediction of material behavior in a broad range of temperatures at significantly lower computational cost compared to all-atom simulations. The applicability of the coarse-grained model to estimate the elastic properties of the polymer reinforced nanocomposites is evaluated using experimental data. It is also shown that the elastic properties of the composites depends on the weight fraction and distribution of nanoparticles. The simulation results reveal that although the modification of epoxy matrices with nano-additives is a crucial factor in enhancing the elastic properties of epoxy matrices, the aggregation of nanoparticles decreases their effectiveness.

AB - The interactions between nanoparticles and thermosetting polymers strongly control the overall mechanical properties of polymer nanocomposites. In this study, a coarse-grained model for agglomerated boehmite nanoparticle/epoxy nanocomposites is developed to capture the interactions at the nanoscale. An optimization assisted modified iterative Boltzmann inversion method is proposed to calibrate coarse-grained force fields with two different levels of coarse-graining for an epoxy matrix. Furthermore, the coarse-grained force field of nanoparticles is obtained using the strain energy conservation between coarse-grained models and all-atom systems. The proposed model has the ability to obtain transferable force fields allowing the prediction of material behavior in a broad range of temperatures at significantly lower computational cost compared to all-atom simulations. The applicability of the coarse-grained model to estimate the elastic properties of the polymer reinforced nanocomposites is evaluated using experimental data. It is also shown that the elastic properties of the composites depends on the weight fraction and distribution of nanoparticles. The simulation results reveal that although the modification of epoxy matrices with nano-additives is a crucial factor in enhancing the elastic properties of epoxy matrices, the aggregation of nanoparticles decreases their effectiveness.

KW - Boehmite nanoparticles

KW - Coarse-grained model

KW - Mechanical properties

KW - nanocomposites

UR - http://www.scopus.com/inward/record.url?scp=85105596023&partnerID=8YFLogxK

U2 - 10.1016/j.polymer.2021.123741

DO - 10.1016/j.polymer.2021.123741

M3 - Article

AN - SCOPUS:85105596023

VL - 225

JO - POLYMER

JF - POLYMER

SN - 0032-3861

M1 - 123741

ER -