Molecular Dynamics Modeling of Interfacial Interactions between Flattened Carbon Nanotubes and Amorphous Carbon: Implications for Ultra-Lightweight Composites
Document Type
Article
Publication Date
4-13-2022
Department
Department of Mechanical Engineering-Engineering Mechanics
Abstract
Flattened carbon nanotubes (flCNTs) naturally form in many carbon nanotube-based materials and can exhibit mechanical properties similar to round carbon nanotubes but with tighter packing and alignment. To facilitate the design, fabrication, and testing of flCNT-based composites for aerospace structures, computational modeling can be used to efficiently and accurately predict their performance as a function of processing parameters, such as reinforcement/matrix cross-linking. In this study, molecular dynamics modeling is used to predict the load transfer characteristics of the interface region between the flat region of flCNTs (i.e., bi-layer graphene) and amorphous carbon (AC) with various levels and locations of covalent bond cross-linking and AC mass density. The results of this study show that increasing the mass density of AC at the interface improves the load transfer capability of the interface. However, a much larger improvement is observed when cross-linking is added both to the flCNT-AC interface and between the flCNT sheets. With both types of cross-linking, substantial improvements in interfacial shear strength, transverse tension strength, and transverse tension toughness are predicted. The results of this study are important for optimizing the processing of flCNT/AC composites for demanding engineering applications.
Publication Title
ACS applied nano materials
Recommended Citation
Gaikwad, P.,
Kowalik, M.,
Jensen, B. D.,
van Duin, A.,
&
Odegard, G.
(2022).
Molecular Dynamics Modeling of Interfacial Interactions between Flattened Carbon Nanotubes and Amorphous Carbon: Implications for Ultra-Lightweight Composites.
ACS applied nano materials,
5(4), 5915-5924.
http://doi.org/10.1021/acsanm.2c01280
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/15966