Details
| Original language | English |
|---|---|
| Article number | 123741 |
| Journal | POLYMER |
| Volume | 225 |
| Early online date | 12 Apr 2021 |
| Publication status | Published - 26 May 2021 |
Abstract
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.
Keywords
- Boehmite nanoparticles, Coarse-grained model, Mechanical properties, nanocomposites
ASJC Scopus subject areas
- Chemistry(all)
- Organic Chemistry
- Materials Science(all)
- Polymers and Plastics
- Materials Science(all)
- Materials Chemistry
Sustainable Development Goals
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In: POLYMER, Vol. 225, 123741, 26.05.2021.
Research output: Contribution to journal › Article › Research › peer review
}
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 -