Skip to main content Accessibility help
×
Home
Hostname: page-component-cf9d5c678-w9nzq Total loading time: 0.324 Render date: 2021-07-30T09:25:28.853Z Has data issue: true Feature Flags: { "shouldUseShareProductTool": true, "shouldUseHypothesis": true, "isUnsiloEnabled": true, "metricsAbstractViews": false, "figures": true, "newCiteModal": false, "newCitedByModal": true, "newEcommerce": true, "newUsageEvents": true }

Investigation of thermal transport properties in pillared-graphene structure using nonequilibrium molecular dynamics simulations

Published online by Cambridge University Press:  06 August 2020

Khaled Almahmoud
Affiliation:
Mechanical and Energy Engineering Department, University of North Texas, Denton, TX76207, USA
Thiruvillamalai Mahadevan
Affiliation:
Materials Science and Engineering Department, University of North Texas, Denton, TX76207, USA
Nastaran Barhemmati-Rajab
Affiliation:
Mechanical and Energy Engineering Department, University of North Texas, Denton, TX76207, USA
Jincheng Du
Affiliation:
Materials Science and Engineering Department, University of North Texas, Denton, TX76207, USA
Huseyin Bostanci
Affiliation:
Engineering Technology Department, University of North Texas, Denton, TX76207, USA
Weihuan Zhao
Affiliation:
Mechanical and Energy Engineering Department, University of North Texas, Denton, TX76207, USA
Corresponding
E-mail address:
Get access

Abstract

This research focuses toward calculating the thermal conductivity of pillared-graphene structures (PGS). PGS consists of graphene and carbon nanotubes (CNTs). These two materials have great potential to manage heat generated by nano- and microelectronic devices because of their superior thermal conductivities. However, the high anisotropy limits their performance when it comes to three-dimensional heat transfer. Nonequilibrium molecular dynamics (NEMD) simulations were conducted to study thermal transport of PGS. The simulation results suggest that the thermal conductivity along the graphene plane can reach up to 284 W/m K depending on PGS’ parameters while along the CNT direction, the thermal conductivity can reach 20 W/m K.

Type
Research Letters
Copyright
Copyright © Materials Research Society, 2020

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

Varshney, V., Patnaik, S.S., Roy, A.K., Froudakis, G., and Framer, B.L.: Modeling of thermal transport in pillared-graphene architectures. ACS Nano 4, 11531161 (2010).CrossRefGoogle ScholarPubMed
Zhu, Y., Li, L., Zhang, C., Casillas, G., Sun, Z., Yan, Z., Ruan, G., Pang, Z., Raji, A.O., Kittrell, C., Hauge, R.H., and Rour, J.M.: A seamless three-dimensional carbon nanotube graphene hybrid material. Nat. Commun. 3, 1225 (2012).CrossRefGoogle ScholarPubMed
Ferain, I., Colinge, C.A., and Colinge, J.: Multigate transistors as the future of classical metal-oxide-semiconductor field-effect transistors. Nat. Commun. 479, 310316 (2011).CrossRefGoogle ScholarPubMed
Balandin, A.A.: Thermal properties of graphene and nanostructured carbon materials. Nat. Mater. 10, 569581 (2011).CrossRefGoogle ScholarPubMed
Loh, G.C., Teo, E.H.T., and Tay, B.K.: Interpillar phononics in pillared-graphene hybrid nanostructure. J. Appl. Phys. 110, 083502 (2011).CrossRefGoogle Scholar
Pop, E., Varshney, V., and Roy, A.K.: Thermal properties of graphene: fundamentals and applications. MRS Commun. 37, 12731281 (2012).Google Scholar
Balandin, A.A., Ghosh, S., Bao, W., Calizo, I., Teweldebrhan, D., Miao, F., and Lau, C.N.: Superior thermal conductivity of single-layer graphene. Nano Lett. 8, 902907 (2008).CrossRefGoogle ScholarPubMed
Cai, W., Moore, A.L., Zhu, Y., Li, X., Chen, S., Shi, L., and Ruoff, R.S.: Thermal transport in suspended and supported monolayer graphene grown by chemical vapor deposition. Nano Lett. 10, 16451651 (2010).CrossRefGoogle ScholarPubMed
Berber, S., Kwon, Y., and Tomanek, D.: Unusually high thermal conductivity of carbon nanotubes. Phys. Rev. Lett. 20, 46134616 (2000).CrossRefGoogle Scholar
Xu, L., Wei, N., Zheng, Y., Fan, Z., Wang, H., and Zheng, J.: Graphene-nanotube 3D networks: intriguing thermal and mechanical properties. J. Mater. Chem. 22, 14351444 (2011).CrossRefGoogle Scholar
Nie, J., Li, M., Choi, W., Dai, L., and Xia, Z.: Growth of junctions in 3D carbon nanotube-graphene nanostructures: a quantum mechanical molecular dynamic study. Carbon 67, 627634 (2013).CrossRefGoogle Scholar
Gonzalez, M.A.: Force fields and molecular dynamics simulations. EDP Sci. 12, 169200 (2011).Google Scholar
Tersoff, J.: Empirical interatomic potential for carbon, with applications to amorphous carbon. Phys. Rev. Lett. 25, 28792882 (1988).CrossRefGoogle Scholar
Wang, C.H., Fang, T., and Sun, W.: Mechanical properties of pillared-graphene nanostructure using molecular dynamics simulations. J. Phys. D Appl. Phys. 47, 405302 (2014).CrossRefGoogle Scholar
Ikeshoji, T. and Hafskjold, B.: Non-equilibrium molecular dynamics calculation of heat conduction in liquid and through liquid-gas interface. Mol. Phys. 81, 251261 (1994).CrossRefGoogle Scholar
Wirnsberger, P., Frenkel, D., and Dellago, C.: An enhanced version of the heat exchange algorithm with excellent energy conservation properties. J. Chem. Phys. 143, 124104 (2015).CrossRefGoogle ScholarPubMed
Müller-Plathe, F. and Bordat, P.: A simple non-equilibrium molecular dynamics method for calculating the thermal conductivity. J. Chem. Phys. 106, 310326 (1997).CrossRefGoogle Scholar
Bree, J.: Non-equilibrium thermodynamics of heterogeneous systems and history dependent materials. Appl. Sci. Res. 47, 6596 (1990).CrossRefGoogle Scholar
Materials and Processes Simulations Platform. Version 4.2, Scienomics SARL, Paris, France.Google Scholar
Shahsavari, R. and Sakhavand, N.: Junction configuration-induced mechanisms govern elastic and inelastic deformations in hybrid carbon nanomaterials. Carbon 95, 699709 (2015).CrossRefGoogle Scholar
Dimitrakasis, G.K., Tylianakis, E., and Froudakis, G.E.: Pillared graphene: a new 3-D network nanostructure for enhanced hydrogen storage. Nano Lett. 10, 31663170 (2008).CrossRefGoogle Scholar
Hoover, W.G. and Hoover, C.G.: Nonequilibrium molecular dynamics. Nucl. Phys. A 194, 450461 (1993).Google Scholar
Maruyama, S.: A molecular dynamics simulation of heat conduction in finite length SWCNTs. Microscale Thermophys. Eng. 7, 4150 (2010).CrossRefGoogle Scholar
Broido, D.A. and Mingo, N.: Length dependence of carbon nanotube thermal conductivity and the problem of long waves. Nano Lett. 7, 12211225 (2005).Google Scholar
Supplementary material: File

Almahmoud et al. supplementary material

Figures S1-S4 and Tables S1-S3

Download Almahmoud et al. supplementary material(File)
File 541 KB

Send article to Kindle

To send this article to your Kindle, first ensure no-reply@cambridge.org is added to your Approved Personal Document E-mail List under your Personal Document Settings on the Manage Your Content and Devices page of your Amazon account. Then enter the ‘name’ part of your Kindle email address below. Find out more about sending to your Kindle. Find out more about sending to your Kindle.

Note you can select to send to either the @free.kindle.com or @kindle.com variations. ‘@free.kindle.com’ emails are free but can only be sent to your device when it is connected to wi-fi. ‘@kindle.com’ emails can be delivered even when you are not connected to wi-fi, but note that service fees apply.

Find out more about the Kindle Personal Document Service.

Investigation of thermal transport properties in pillared-graphene structure using nonequilibrium molecular dynamics simulations
Available formats
×

Send article to Dropbox

To send this article to your Dropbox account, please select one or more formats and confirm that you agree to abide by our usage policies. If this is the first time you use this feature, you will be asked to authorise Cambridge Core to connect with your <service> account. Find out more about sending content to Dropbox.

Investigation of thermal transport properties in pillared-graphene structure using nonequilibrium molecular dynamics simulations
Available formats
×

Send article to Google Drive

To send this article to your Google Drive account, please select one or more formats and confirm that you agree to abide by our usage policies. If this is the first time you use this feature, you will be asked to authorise Cambridge Core to connect with your <service> account. Find out more about sending content to Google Drive.

Investigation of thermal transport properties in pillared-graphene structure using nonequilibrium molecular dynamics simulations
Available formats
×
×

Reply to: Submit a response

Please enter your response.

Your details

Please enter a valid email address.

Conflicting interests

Do you have any conflicting interests? *