Effect of chemical functionalization on thermal transport of carbon nanotube composites

Shenogin, Sergei; Bodapati, Arun; Xue, Liping; Ozisik, Rahmi; Keblinski, Pawel

doi:10.1063/1.1794370

Cited by 267 publications

(177 citation statements)

References 15 publications

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“…Atomistic structures with variations in CNT functionalization are first prepared using standard molecular dynamics (MD) techniques. A methodology [4][5][6] is applied to calculate the interfacial thermal resistance, R K , in these structures. These R K values are then used with analytical modeling in order to consider the effect of chemical functionalization of SWCNTs on the thermal properties of the resulting nanocomposite.…”

Section: Methodsmentioning

confidence: 99%

“…2-5, a value of 0.2 W/mK is used for K m . Two values are used for K c : 6000 W/mK and 3000 W/mK [2,5].…”

Section: Analytical Modeling Of the Thermal Conductivitymentioning

confidence: 99%

“…Following the last MD run of the atomistic structures at 300 K described in Section 2.1, a methodology [4][5][6] was applied to obtain the interfacial thermal resistance, R K . The interfacial thermal resistance calculation involved the instantaneous heating of the SWCNT atoms to a temperature of 500 K. Following this instantaneous heating, the simulation was run at constant energy, as thermal energy was transferred from the SWCNT to the surrounding polymer matrix.…”

Section: Simulation Of the Heat Transfermentioning

confidence: 99%

“…At the nano-scale, it is assumed that there are a variety of intrinsic material structures which may be influential in establishing the properties of these nanocomposite systems. Previous theoretical work [4][5][6] has suggested that the modesty of these TC increases could be attributed primarily to the presence of a large interfacial thermal (Kapitza) resistance between the CNT and the surrounding polymer matrix. It is assumed that this interfacial resistance can be directly influenced by the degree of functionalization at the interface of the CNT and the polymer matrix.…”

Section: Introductionmentioning

confidence: 99%

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Modeling of interfacial modification effects on thermal conductivity of carbon nanotube composites

Clancy¹,

Gates²

2006

Polymer

205

126

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ABSTRACT:The effect of functionalization of carbon nanotubes on the thermal conductivity of nanocomposites has been studied using a multi-scale modeling approach. These results predict that grafting linear hydrocarbon chains to the surface of a single wall carbon nanotube with covalent chemical bonds should result in a significant increase in the thermal conductivity of these nanocomposites. This is due to the decrease in the interfacial thermal (Kapitza) resistance between the single wall carbon nanotube and the surrounding polymer matrix upon chemical functionalization. The nanocomposites studied here consist of single wall carbon nanotubes in a bulk poly(ethylene vinyl acetate) matrix. The nanotubes are functionalized by end-grafting linear hydrocarbon chains of varying length to the surface of the nanotube. The effect which this functionalization has on the interfacial thermal resistance is studied by molecular dynamics simulation. Interfacial thermal resistance values are calculated for a range of chemical grafting densities and with several chain lengths. These results are subsequently used in an analytical model to predict the resulting effect on the bulk thermal conductivity of the nanocomposite.

show abstract

Section: Methodsmentioning

confidence: 99%

“…2-5, a value of 0.2 W/mK is used for K m . Two values are used for K c : 6000 W/mK and 3000 W/mK [2,5].…”

Section: Analytical Modeling Of the Thermal Conductivitymentioning

confidence: 99%

Section: Simulation Of the Heat Transfermentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Modeling of interfacial modification effects on thermal conductivity of carbon nanotube composites

Clancy¹,

Gates²

2006

Polymer

205

126

View full text Add to dashboard Cite

show abstract

“…This phenomenon was explained by increasing the transmission coefficient of the phonons [263,278]. Modification of the end groups of the polymer chains [261] and surface modification of the fillers (either with [237,[280][281][282][283][284] or applying specific coatings [285][286][287]) are common methods for improving the adhesion at the interfaces with subsequent thermal conductivity enhancement. However, it should be considered that the functionalization of the filler may create defects and decrease the intrinsic thermal conductivity of them [288].…”

Section: Thermal Conductivitymentioning

confidence: 99%

A review on the role of interface in mechanical, thermal, and electrical properties of polymer composites

Kashfipour

Mehra

Zhu

2018

Adv Compos Hybrid Mater

147

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Composite materials and especially polymer composites are widely used in daily life and different industries due to their vastly different properties and design flexibility. It is known that the properties of the composites are strongly related to the properties of its constituents. However, it has been reported in many studies, experimentally and by simulations, that the characteristics of the composites do not follow the rule of mixing. It means that in addition to properties of the constituents, there are other parameters affecting the final physicochemical properties of composites. The interfacial interactions between fillers and host is one of the factors which can strongly affect the properties of the composite. In this review, we summarized the type of interactions between the constituents, their improvement techniques, interaction measurement methods, and the effects of interfacial interactions on thermal, mechanical, and electrical properties of composites.

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Carbon Nanotubes and Nanocomposites for Electrical and Thermal Applications

Wang

Veca

et al. 2005

Encyclopedia of Inorganic Chemistry

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The extraordinary electrical and thermal properties of individual carbon nanotubes have prompted predictions on their potentials for ultimately forming polymeric nanocomposites. A significant barrier for the predicted nanocomposites is the severe bundling and insolubility of carbon nanotubes. Chemical modification and functionalization have been demonstrated as being effective in the debundling and solubilization of carbon nanotubes for their homogeneous dispersion into polymer matrices for desired high‐quality nanocomposites. More elegant is the approach to use polymers that are structurally identical or maximally similar to the matrix polymers in the nanotube functionalization to ensure full compatibility of the functionalized nanotubes with the corresponding polymer matrix. Several representative examples are presented, along with discussion on the benefits and issues concerning the polymeric nanocomposites thus obtained. For superior electrical properties, there is experimental evidence suggesting that the nanotube dispersion in the polymer matrix plays an important role. More promising is the use of separated metallic carbon nanotubes for a much enhanced performance in conductive nanocomposites and in related applications, such as transparent conductive films. For highly thermal conductive polymeric nanocomposites, on the other hand, the feasibility of using carbon nanotubes to achieve the desired performance has yet to be convincingly demonstrated experimentally. Nevertheless, the available results do suggest significant effects of the nanotube dispersion and alignment on thermal conductivities of the nanocomposites.

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Effect of chemical functionalization on thermal transport of carbon nanotube composites

Cited by 267 publications

References 15 publications

Modeling of interfacial modification effects on thermal conductivity of carbon nanotube composites

Modeling of interfacial modification effects on thermal conductivity of carbon nanotube composites

A review on the role of interface in mechanical, thermal, and electrical properties of polymer composites

Carbon Nanotubes and Nanocomposites for Electrical and Thermal Applications

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