Details
| Original language | English |
|---|---|
| Article number | 107211 |
| Journal | Composites Part B: Engineering |
| Volume | 176 |
| Early online date | 23 Jul 2019 |
| Publication status | Published - 1 Nov 2019 |
Abstract
The mechanical properties of nanocomposites are significantly influenced by interfacial interactions between nanoparticles and matrix. In this work, the elastic interphase properties of boehmite nanoparticle/epoxy composites are investigated using molecular dynamics simulations. The distinctive feature of this study is the characterization of the interphase properties thanks to the concept of atomic strain, which allows to capture the stiffness gradient at the interphase. The simulation results suggest that the size of the interphase region may not only be determined by the variation of the mass density, but also by an alteration of the polymer network structure close to the particle. A significant increase of the interphase stiffness is observed for a strong chemical bonding between boehmite and epoxy, while purely physical interactions lead to a slight reduction of the interphase stiffness compared to the bulk epoxy stiffness. Finite element analyses of representative volume elements of the nanocomposite show that the homogenized elastic properties are considerably influenced by the elastic interphase properties. The proposed simulation framework not only estimates elastic interphase properties of layered structures, but can be extended for studying the elastic properties of arbitrarily shaped contiguous subsections of molecular models.
Keywords
- Computational modeling, Interphase properties, Layered structures, Mechanical properties, Particle-reinforcement
ASJC Scopus subject areas
- Materials Science(all)
- Ceramics and Composites
- Engineering(all)
- Mechanics of Materials
- Engineering(all)
- Mechanical Engineering
- Engineering(all)
- Industrial and Manufacturing Engineering
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In: Composites Part B: Engineering, Vol. 176, 107211, 01.11.2019.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Elastic interphase properties of nanoparticle/epoxy nanocomposites
T2 - A molecular dynamics study
AU - Fankhänel, Johannes
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 Universität Hannover, Germany , the Lower Saxony Ministry of Science and Culture (MWK), Germany and the DFG, Germany.
PY - 2019/11/1
Y1 - 2019/11/1
N2 - The mechanical properties of nanocomposites are significantly influenced by interfacial interactions between nanoparticles and matrix. In this work, the elastic interphase properties of boehmite nanoparticle/epoxy composites are investigated using molecular dynamics simulations. The distinctive feature of this study is the characterization of the interphase properties thanks to the concept of atomic strain, which allows to capture the stiffness gradient at the interphase. The simulation results suggest that the size of the interphase region may not only be determined by the variation of the mass density, but also by an alteration of the polymer network structure close to the particle. A significant increase of the interphase stiffness is observed for a strong chemical bonding between boehmite and epoxy, while purely physical interactions lead to a slight reduction of the interphase stiffness compared to the bulk epoxy stiffness. Finite element analyses of representative volume elements of the nanocomposite show that the homogenized elastic properties are considerably influenced by the elastic interphase properties. The proposed simulation framework not only estimates elastic interphase properties of layered structures, but can be extended for studying the elastic properties of arbitrarily shaped contiguous subsections of molecular models.
AB - The mechanical properties of nanocomposites are significantly influenced by interfacial interactions between nanoparticles and matrix. In this work, the elastic interphase properties of boehmite nanoparticle/epoxy composites are investigated using molecular dynamics simulations. The distinctive feature of this study is the characterization of the interphase properties thanks to the concept of atomic strain, which allows to capture the stiffness gradient at the interphase. The simulation results suggest that the size of the interphase region may not only be determined by the variation of the mass density, but also by an alteration of the polymer network structure close to the particle. A significant increase of the interphase stiffness is observed for a strong chemical bonding between boehmite and epoxy, while purely physical interactions lead to a slight reduction of the interphase stiffness compared to the bulk epoxy stiffness. Finite element analyses of representative volume elements of the nanocomposite show that the homogenized elastic properties are considerably influenced by the elastic interphase properties. The proposed simulation framework not only estimates elastic interphase properties of layered structures, but can be extended for studying the elastic properties of arbitrarily shaped contiguous subsections of molecular models.
KW - Computational modeling
KW - Interphase properties
KW - Layered structures
KW - Mechanical properties
KW - Particle-reinforcement
UR - http://www.scopus.com/inward/record.url?scp=85069670703&partnerID=8YFLogxK
U2 - 10.1016/j.compositesb.2019.107211
DO - 10.1016/j.compositesb.2019.107211
M3 - Article
AN - SCOPUS:85069670703
VL - 176
JO - Composites Part B: Engineering
JF - Composites Part B: Engineering
SN - 1359-8368
M1 - 107211
ER -