Influence of Chemisorption on the Thermal Conductivity of Single-Wall Carbon Nanotubes

Padgett, Clifford W.; Brenner, Donald W.

doi:10.1021/nl049645d

Cited by 212 publications

(162 citation statements)

References 14 publications

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“…4͑a͒ and 4͑b͒ are consistent with the MD simulation results of Shiomi and Maruyama, who, also using the REBO potential, found that k z for a 1000-nm-long, 0.41 nm-diameter CNTs is higher than that for a 0.68-nm-diameter CNTs with the same length. 23 Our predicted fully diffusive thermal conductivity of 355 W/m-K for the 1.36-nm-diameter CNT is consistent with the MD simulation predictions of Padgett and Brenner, 26 who modeled the same CNT using the REBO potential and predicted a fully diffusive thermal conductivity of 350 W/m-K. We note that the thermal conductivities of graphitic materials predicted using the REBO potential are lower than those measured from experiments, which range from 2,000 to 10,000 W/m-K. 3,4,25,48 This behavior is in contrast to the Tersoff potential, 49 which tends to overestimate the thermal conductivity of graphitic materials. 5 Our predictions from anharmonic lattice dynamics calculations indicate that a fully quantum mechanical treatment of the phonon transport in our CNTs at a temperature of 298 K changes the magnitude of the fully diffusive thermal conductivity by less than 5%.…”

Section: Empty Cnt Thermal Conductivitysupporting

confidence: 82%

“…1, we define the cross-sectional area of the CNTs to be A c = db, where b͑=0.34 nm͒ is the van der Waals thickness of the CNT surface and d is the CNT diameter. 23,25,26 We fix one layer of carbon atoms at the ends of the CNT to prevent atoms from sublimating. For graphene, we define the cross-sectional area to be A c = wb, where w is the width of the sheet ͑see Fig.…”

Section: Simulation Setupmentioning

confidence: 99%

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Thermal conductivity and phonon transport in empty and water-filled carbon nanotubes

2010

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The thermal conductivities of empty and water-filled single-walled carbon nanotubes ͑CNTs͒ with diameters between 0.83 and 1.36 nm and lengths ranging from 200 to 1400 nm are predicted using molecular dynamics simulation. Using a direct application of the Fourier law, we explore the transition to fully diffusive phonon transport with increasing CNT length. For empty CNTs, we find that the CNT length required to obtain fully diffusive phonon transport decreases from 1090 nm for the 0.83-nm-diameter CNT to 510 nm for the 1.36-nm-diameter CNT. The magnitude of the fully diffusive thermal conductivity also decreases monotonically with increasing CNT diameter. We find that the fully diffusive thermal conductivity of water-filled CNTs is 20%-35% lower than that of empty CNTs. By examining the empty and water-filled CNT density of states, we attribute the thermal conductivity reductions to an increase in low-frequency acoustic phonon scattering due to interactions with the water molecules.

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Section: Empty Cnt Thermal Conductivitysupporting

confidence: 82%

Section: Simulation Setupmentioning

confidence: 99%

Thermal conductivity and phonon transport in empty and water-filled carbon nanotubes

2010

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“…5a. Estimates for the thermal conductivity of CNTs vary considerably [2,[14][15][16][17]. The effect of functionalization may decrease the thermal conductivity [17].…”

Section: Analytical Modeling Resultsmentioning

confidence: 99%

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

Clancy¹,

Gates²

2006

Polymer

206

127

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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.

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“…Indeed, recent years have witnessed increasing interesting in thermal conductivity of nanotubes 8,9,10,11,12,13,14,15,16,17,18,19 , the questions raised here are still open.…”

mentioning

confidence: 99%

Thermal conductivity of nanotubes revisited: Effects of chirality, isotope impurity, tube length, and temperature

Zhang

2005

The Journal of Chemical Physics

302

211

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We study the dependence of thermal conductivity of single walled nanotubes (SWNT) on chirality, isotope impurity, tube length and temperature by nonequilibrium molecular dynamics method with accurate potentials. It is found that, contrary to electronic conductivity, the thermal conductivity is insensitive to the chirality. The isotope impurity, however, can reduce the thermal conductivity up to 60% and change the temperature dependence behavior. We also found that the tube length dependence of thermal conductivity is different for nanotubes of different radius at different temperatures.PACS numbers: 65.80+n, 66.70.+f, 44.10.+i Carbon nanotube is one of exciting nano-scale materials discovered in the last decade. It reveals many excellent mechanical, thermal and electronic properties 1 . Depends on its chirality 2,3 , the nanotube can be either metallic or semiconducting. For example, for zigzag (9,0) and (10,0) tubes, their radius are almost the same, but (9,0) tube behaves metallic and (10,0) tube semiconducting. At room temperature, the electronic resistivity is about 10 −4 − 10 −3 Ωcm for the metallic nanotubes, while the resistivity is about 10Ωcm for semiconducting tubes 4 . The 10% difference in radius induces the change of electronic conductivity in four orders of magnitude. One may ask, whether thermal conductivity is also very sensitive to the chirality like its electronic counterpart?On the other hand, the isotope impurity reduces thermal conductivity of most materials, such as germanium and diamond 5,6 . It is surprising that 1% 13 C in diamond leads to a reduction of thermal conductivity up to 30% 7 . Is there same effect in carbon nanotubes?Moreover, in electronic conductance, SWNT reveals many 1D characters 1 . However in thermal conduction, it is still not clear whether the conduction behavior is like that one of 1D lattice or a quasi 1D (1D lattice with transverse motions) or that one in a 2D lattice.These questions and many other relevant properties of nanotubes are very important and should be understood before the nanotubes are put into any practical application. Indeed, recent years have witnessed increasing interesting in thermal conductivity of nanotubes 8,9,10,11,12,13,14,15,16,17,18,19 , the questions raised here are still open.In this paper, we study the effects of the chirality, isotope impurity, tube length and temperature on SWNTs' thermal conductivity by using the nonequilibrium molecular dynamics (MD) method with bond order potential. This approach is valid as it shows that at finite temperature, phonon has a dominating contribution to thermal conduction than electron does 20,21 . We should pointed out that the thermal conductivity calculated in this paper is exclusively from lattice vibration. Of course, for the metallic nanotubes, the electrons may give some but limited contributions 20,21 , but this is not the main concern in our paper.The Hamiltonian of the carbon SWNT is:where] is the Tersoff empirical bond order potential. V R (r ij ), and V A (r ij ) are the repulsive and ...

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Influence of Chemisorption on the Thermal Conductivity of Single-Wall Carbon Nanotubes

Cited by 212 publications

References 14 publications

Thermal conductivity and phonon transport in empty and water-filled carbon nanotubes

Thermal conductivity and phonon transport in empty and water-filled carbon nanotubes

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

Thermal conductivity of nanotubes revisited: Effects of chirality, isotope impurity, tube length, and temperature

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