Thermal conductivity of perfect and defective carbon nanotubes functionalized with carbene: a molecular dynamics study

References

• Bachtold A, Hadley P, Nakanishi T, et al. Logic circuits based on carbon nanotubes. Physica E. 2003;16(1):42–46.
   Google Scholar
• Aloui W, Ltaief A, Bouazizi A. Transparent and conductive multi walled carbon nanotubes flexible electrodes for optoelectronic applications. Superlattices Microstruct. 2013;64:581–589.
   Web of Science ®Google Scholar
• Sadeghi F, Ajori S, Ansari R. Continuum modeling of ion-selective membranes constructed from functionalized carbon nanotubes. Eur Phys J Plus. 2020;135(7):553.
   Web of Science ®Google Scholar
• Ajori S, Ansari R, Sadeghi F. Molecular dynamics study of gigahertz nanomechanical oscillators based on an ion inside a series of electrically charged carbon nanotubes. Eur J Mech A. 2018;69:45–54.
   Web of Science ®Google Scholar
• Zang X, Jiang Y, Sanghadasa M, et al. Chemical vapor deposition of 3D graphene/carbon nanotubes networks for hybrid supercapacitors. Sens Actuat A Phys. 2020;304:111886.
   Web of Science ®Google Scholar
• Lee SW, Campbell EE. Nanoelectromechanical devices with carbon nanotubes. Curr Appl Phys. 2013;13(8):1844–1859.
   Web of Science ®Google Scholar
• Zang X, Zhou Q, Chang J, et al. Graphene and carbon nanotube (CNT) in MEMS/NEMS applications. Microelectron Eng. 2015;132:192–206.
   Web of Science ®Google Scholar
• Zhao S, Song Z, Cui J, et al. Improving dispersion and integration of single-walled carbon nanotubes in epoxy composites by using a reactive noncovalent dispersant. J Polym Sci: Polym Chem. 2012;50(21):4548–4556.
   Web of Science ®Google Scholar
• Zhu J, Kim J, Peng H, et al. Improving the dispersion and integration of single-walled carbon nanotubes in epoxy composites through functionalization. Nano Lett. 2003;3(8):1107–1113.
   Web of Science ®Google Scholar
• Yuan JM, Fan ZF, Chen XH, et al. Preparation of polystyrene–multiwalled carbon nanotube composites with individual-dispersed nanotubes and strong interfacial adhesion. Polymer (Guildf). 2009;50(14):3285–3291.
   Web of Science ®Google Scholar
• Liu C, Zhang Q, Stellacci F, et al. Carbene-functionalized single-walled carbon nanotubes and their electrical properties. Small. 2011;7(9):1257–1263.
   PubMed Web of Science ®Google Scholar
• Ajori S, Haghighi S, Ansari R. Tensile characteristics of carbene-functionalized CNTs subjected to physisorption of polymer chains: a molecular dynamics study. J Mol Model. 2019;25(11):318.
   PubMed Web of Science ®Google Scholar
• Haghighi S, Ansari R, Ajori S. A molecular dynamics study on the interfacial properties of carbene-functionalized graphene/polymer nanocomposites. Int J Mech Mater Des. 2020;16:387–400.
   Web of Science ®Google Scholar
• Ajori S, Boroushak SH, Ansari R. Fracture analysis and tensile properties of perfect and defective carbon nanotubes functionalized with carbene using molecular dynamics simulations. J Braz Soc Mech Sci Eng. 2020;42(9):1–11.
   Web of Science ®Google Scholar
• Yu C, Shi L, Yao Z, et al. Thermal conductance and thermopower of an individual single-wall carbon nanotube. Nano Lett. 2005;5(9):1842–1846.
   PubMed Web of Science ®Google Scholar
• Fujii M, Zhang X, Xie H, et al.. Measuring the thermal conductivity of a single carbon nanotube. Phys Rev Lett. 2005;95(6):065502.
   PubMed Web of Science ®Google Scholar
• Pop E, Mann D, Wang Q, et al. Thermal conductance of an individual single-wall carbon nanotube above room temperature. Nano Lett. 2006;6(1):96–100.
   PubMed Web of Science ®Google Scholar
• Hsu IK, Kumar R, Bushmaker A, et al.. Optical measurement of thermal transport in suspended carbon nanotubes. Appl Phys Lett. 2008;92(6):063119.
   Web of Science ®Google Scholar
• Li Q, Liu C, Wang X, et al. Measuring the thermal conductivity of individual carbon nanotubes by the Raman shift method. Nanotechnology. 2009;20(14):145702.
   PubMed Web of Science ®Google Scholar
• Dresselhaus MS, Eklund PC. Phonons in carbon nanotubes. Adv Phys. 2000;49(6):705–814.
   Web of Science ®Google Scholar
• Maruyama S. A molecular dynamics simulation of heat conduction in finite length SWNTs. Phys Condens Mater. 2002;323(1–4):193–195.
   Web of Science ®Google Scholar
• Maruyama S. A molecular dynamics simulation of heat conduction of a finite length single-walled carbon nanotube. Microscale Thermophys Eng. 2003;7(1):41–50.
   Web of Science ®Google Scholar
• Padgett CW, Brenner DW. Influence of chemisorption on the thermal conductivity of single-wall carbon nanotubes. Nano Lett. 2004;4(6):1051–1053.
   Web of Science ®Google Scholar
• Moreland JF. The disparate thermal conductivity of carbon nanotubes and diamond nanowires studied by atomistic simulation. Microsc Thermophys Eng. 2004;8(1):61–69.
   Web of Science ®Google Scholar
• Ajori S, Haghighi S, Ansari R. A molecular dynamics study on the thermal conductivity of endohedrally functionalized single-walled carbon nanotubes with gold nanowires. Eur Phys J. 2018;72(2):1–9.
   Web of Science ®Google Scholar
• Pashmforoush F, Ajori S. The adsorption characteristics and thermo-mechanical properties of BxCyNz heteronanotubes under physical adsorption of Ni(II)-tetramethyldibenzotetraaza[14]annulene (NiTMTAA): Insight from molecular dynamics approach. Comput Mater Sci. 2020;176:109554.
   Web of Science ®Google Scholar
• Zhang G, Li B. Thermal conductivity of nanotubes revisited: effects of chirality, isotope impurity, tube length, and temperature. J Chem Phys. 2005;123(11):114714.
   PubMed Web of Science ®Google Scholar
• Donadio D, Galli G. Thermal conductivity of isolated and interacting carbon nanotubes: comparing results from molecular dynamics and the Boltzmann transport equation. Phys Rev Lett. 2007;99(25):255502.
   PubMed Web of Science ®Google Scholar
• Pashmforoush F, Ajori S, Azimi HR. Interfacial characteristics and thermo-mechanical properties of calcium carbonate/polystyrene nanocomposite. Mater Chem Phys. 2020;247:122871.
   Web of Science ®Google Scholar
• Lukes JR, Zhong H. Thermal conductivity of individual single-wall carbon nanotubes; 2007.
   Google Scholar
• Rui-Qin P, Zi-Jian X, Zhi-Yuan Z. Length dependence of thermal conductivity of single-walled carbon nanotubes. Chin Phys Lett. 2007;24(5):1321.
   Web of Science ®Google Scholar
• Alaghemandi M, Algaer E, Böhm MC, et al. The thermal conductivity and thermal rectification of carbon nanotubes studied using reverse non-equilibrium molecular dynamics simulations. Nanotechnology. 2009;20(11):115704.
   PubMed Web of Science ®Google Scholar
• Cao A, Qu J. Size dependent thermal conductivity of single-walled carbon nanotubes. J Appl Phys. 2012;112(1):013503.
   Web of Science ®Google Scholar
• Sääskilahti K, Oksanen J, Volz S, et al. Frequency-dependent phonon mean free path in carbon nanotubes from nonequilibrium molecular dynamics. Phys Rev B. 2015;91(11):115426.
   Web of Science ®Google Scholar
• Chang IL, Li CS, Wang GS, et al. Does equilibrium or nonequilibrium molecular dynamics correctly simulate thermal transport properties of carbon nanotubes? Phys Rev Mater. 2020;4(3):036001.
   Web of Science ®Google Scholar
• Dai-Li F, Yan-Hui F, Yang C, et al. Effects of doping, Stone–Wales and vacancy defects on thermal conductivity of single-wall carbon nanotubes. Chin Phys B. 2013;22(1):016501.
   Web of Science ®Google Scholar
• Boroushak SH, Ansari R, Ajori S. Molecular dynamics simulations of the thermal conductivity of cross-linked functionalized single- and double-walled carbon nanotubes with polyethylene chains. Diam Relat Mater. 2018;86:173–178.
   Web of Science ®Google Scholar
• Müller-Plathe F. A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity. J Chem Phys. 1997;106(14):6082–6085.
   Web of Science ®Google Scholar
• Stuart SJ, Tutein AB, Harrison JA. A reactive potential for hydrocarbons with intermolecular interactions. J Chem Phys. 2000;112(14):6472–6486.
   Web of Science ®Google Scholar
• Brenner DW, Shenderova OA, Harrison JA, et al. A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons. J Phys Condens Matt. 2002;14(4):783–802.
   Web of Science ®Google Scholar
• Plimpton S. Fast parallel algorithms for short-range molecular dynamics. J Comput Phys. 1995;117(1):1–19.
   Web of Science ®Google Scholar
• Zhang CL, Shen HS. Predicting the elastic properties of double-walled carbon nanotubes by molecular dynamics simulation. J Phys Appl Phys. 2008;41(5):055404.
   Web of Science ®Google Scholar
• Allen MP, Tildesley DJ. Computer simulation of liquids. Oxford: Oxford University Press; 2017.
   Google Scholar
• Hoover WG. Canonical dynamics: equilibrium phase-space distributions. Phys Rev A. 1985;31(3):1695–1697.
   PubMed Web of Science ®Google Scholar