Interfacial effects of nitrogen-doped carbon nanotubes on mechanical and thermal properties of nanocomposites: A molecular dynamics study

Title
Interfacial effects of nitrogen-doped carbon nanotubes on mechanical and thermal properties of nanocomposites: A molecular dynamics study
Authors
유재상홍현기정하나최회길오유나신의섭
Keywords
Polymer-matrix composites; Interface/interphase; Mechanical properties; Thermal properties; Computational modelling
Issue Date
2019-06
Publisher
Composites. Part B, Engineering
Citation
VOL 167-620
Abstract
In this study, the effects of nitrogen-doped carbon nanotubes (CNTs) on the interphase characteristics of epoxy matrix nanocomposites were investigated using molecular dynamics (MD) simulations. CNTs including the three different nitrogen doping groups (quaternary, pyridinic, and pyrrolic) were modeled to verify their effect on the nanocomposites. Pull-out and heat-flow simulations were performed to analyze the interphase characteristics of the nanocomposites. The influence of each doping group on the elastic moduli and thermal conductivities of the nanocomposites was analyzed by performing additional MD simulations. The trend of interphase characteristics obtained from the MD simulations was compared to that of the tensile strengths and thermal conductivities of the nanocomposites obtained from experimental studies. The results reveal that their interphase characteristics changed by the nitrogen-doped CNTs can significantly affect both mechanical and thermal properties of its nanocomposites.
URI
http://pubs.kist.re.kr/handle/201004/69185
ISSN
1359-8368
Appears in Collections:
KIST Publication > Article
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