Multiscale molecular modeling of SWCNTs/epoxy resin composites mechanical behaviour

Atomistic and mesoscale simulations were conducted to estimate the effect of the diameter and weight fraction of single walled carbon nanotubes (SWCNTs) on mechanical behaviour and glass transition temperature (Tg) of SWCNTs reinforced epoxy resin composites. Atomistic periodic systems of epoxy resi...

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Vydané v:Composites. Part B, Engineering Ročník 43; číslo 8; s. 3491 - 3496
Hlavný autor: Ionita, Mariana
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: Kidlington Elsevier Ltd 01.12.2012
Elsevier
Predmet:
Applied sciences
B. Mechanical properties
B. Thermal properties
C. Computational modeling
carbon nanotubes
Composites
epoxides
Epoxy resin/SWCNTs composites
Exact sciences and technology
Forms of application and semi-finished materials
glass transition temperature
Laminates
molecular dynamics
Physicochemistry of polymers
Polymer industry, paints, wood
solubility
Technology of polymers
B. Mechanical properties
Epoxy resin/SWCNTs composites
B. Thermal properties
C. Computational modeling
Computer simulation
Molecular dynamics method
Epoxy resin
Carbon nanotubes
Mechanical properties
Polymer
Modeling
Glass transition temperature
Composite material
Young modulus
Thermal properties
Singlewalled nanotube
Atomistic model
Morphology
Molecular model
Solubility parameter
Thermodynamic properties
ISSN:1359-8368, 1879-1069
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Popis
Shrnutí:Atomistic and mesoscale simulations were conducted to estimate the effect of the diameter and weight fraction of single walled carbon nanotubes (SWCNTs) on mechanical behaviour and glass transition temperature (Tg) of SWCNTs reinforced epoxy resin composites. Atomistic periodic systems of epoxy resin and epoxy resin/SWCNTs were built with different weight ratios and were subject of an extensive multistage equilibration procedure. Molecular dynamics simulations were used to estimate glass transition temperature, Young modulus and solubility parameter of epoxy resin and epoxy resin/SWCNTs composites. Dissipative particle dynamics method and Flory–Huggins theory was employed to predict epoxy resin/SWCNTs morphologies. The results show that incorporation of SWCNTs with diameters ranging from 10 to 14Ǻ has beneficial effect on mechanical integrity and Tg. Overall, the agreement between predicted material properties and experimental data in the literature is very satisfactory.
Bibliografia:http://dx.doi.org/10.1016/j.compositesb.2011.12.008
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1359-8368
1879-1069
DOI:10.1016/j.compositesb.2011.12.008