Reactive force field simulation on thermal conductivities of carbon nanotubes and graphene

Diao, Chenghao; Dong, Yuan; Lin, Jian

doi:10.1016/j.ijheatmasstransfer.2017.05.036

Cited by 44 publications

(21 citation statements)

References 63 publications

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“…An equilibrium carbon bond length (144.5 pm) of CNT obtained after relaxation of the structure was used to build the models. It is consistent with the value obtained from our previous work [35]. A unit cell of CNT with (10, 0) chirality was generated by TubeGen 3.4 [36].…”

Section: Simulation Details and Model Setupsupporting

confidence: 87%

“…The peaks of RDF reflect the average bond lengths and the FWHM of corresponding peaks reflect the fluctuation amplitude of bonds, which are related to the stiffness of bonds and local temperature. [35,40] 3. Results…”

Section: Study Of Vibrational Properties and Evolution Of Structuresmentioning

confidence: 99%

“…carbon nitride polymers [35,40]. The parameterized ReaxFF potential is able to describe the interactions between carbon and various elements such as H, N, O, S, and Au [41].…”

Section: Study Of Interfacial Thermal Conductance Through Mbsmentioning

confidence: 99%

“…For example, based on the Matthiessen law for diffusive-ballistic transport [45,46], the effective MFP of CNT, λeff, can be expressed as , where λ0 is the intrinsic MFP and L is the length of CNT. Our previous MD work showed the intrinsic MFP of CNT is 442 nm based on the current potential we adopted [35]. The resultant effective MFPs for 10 nm, 50 nm and 100 nm CNT are 9.78 nm, 44.9 nm, 81.5 nm, respectively.…”

Section: Study Of Interfacial Thermal Conductance Through Mbsmentioning

confidence: 99%

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Molecular Bridge Thermal Diode Enabled by Vibrational Mismatch

et al. 2019

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We elucidate a significant thermal rectification effect in molecule bridges (MBs) that covalently bond gold and carbon nanotubes (CNTs) by non-equilibrium molecular dynamics (MD) simulations. Remarkably, we find asymmetric heat flux across these MBs, resulting in significant thermal rectification. Thermal rectification ratios are found to decrease with the number of the MBs and increase with the lengths of CNTs, reaching a value of as high as 3.75. In addition, the calculations show that the thermal conductances vary with orientation of the crystal planes of Au, the number of molecular bridges, and the length of the CNTs. They are in a range of 40-250 MW m-2 K-1 , agreeing well with the reported experimental results. Detailed analysis suggests that the thermal rectification can be attributed to the mismatch of vibrational modes between neighboring sulfur and carbon atoms in the MBs. This discovery could provide theoretical guidance in designing molecular thermal diodes, paving new routes to potential applications in nanoscale heat manipulation, waste energy harvest, chip cooling, and molecular phononics.

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Section: Simulation Details and Model Setupsupporting

confidence: 87%

Section: Study Of Vibrational Properties and Evolution Of Structuresmentioning

confidence: 99%

“…carbon nitride polymers [35,40]. The parameterized ReaxFF potential is able to describe the interactions between carbon and various elements such as H, N, O, S, and Au [41].…”

Section: Study Of Interfacial Thermal Conductance Through Mbsmentioning

confidence: 99%

Section: Study Of Interfacial Thermal Conductance Through Mbsmentioning

confidence: 99%

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Molecular Bridge Thermal Diode Enabled by Vibrational Mismatch

et al. 2019

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“…The 2 nd generation of the AIREBO (Adaptive Intermolecular Reactive Empirical Bond Order) 26 force field was employed due to its thermal transport capability as described from a wide literature on carbon and graphene family structures [27][28][29] and hydrocarbons 30 .…”

Section: Theory and Computational Methods / MD Modelingmentioning

confidence: 99%

Molecular junctions for thermal transport between graphene nanoribbons: Covalent bonding vs. interdigitated chains

Pierro

Saracco

Fina

2018

Computational Materials Science

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Proper design and manufacturing thermal bridges based on molecular junctions at the contact between graphene platelets or other thermally conductive nanoparticles would provide a fascinating way to produce efficient heat transport networks for the exploitation in heat management applications. In this work, using Non Equilibrium Molecular Dynamics, we calculated thermal conductance of alkyl chains used as molecular junctions between two graphene nanoribbons, both as covalently bound and Van der Waals interdigitated chains. Effect of chain length, grafting density, temperature and chain interdigitation were systematically studied. A clear reduction of conductivity was found with increasing chain length and decreasing grafting density, while lower conductivity was observed for Van der Waals interdigitated chains compared to covalently bound ones. The importance of molecular junctions in enhancing thermal conductance at graphene nanoribbons contacts was further evidenced by calculating the conductance equivalence between a single chain and an overlapping of un-functionalized graphene sheets. As an example, one single pentyl covalently bound chain was found to have a conductance equivalent to the overlapping of an area corresponding to about 152 carbon atoms. These results contribute to the understanding of thermal phenomena occurring within networks of thermally conductive nanoparticles, including graphene nanopapers and graphene-based polymer nanocomposites, which are or high interest for the heat management application in electronics and generally in low-temperature heat exchange and recovery.

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Carbon‐based Flame Retardants for Polymers: A Bottom‐up Review

Yeoh,

De Cachinho Cordeiro,

Wang

et al. 2024

Advanced Materials

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This state‐of‐the‐art review is geared towards elucidating the molecular understanding of the carbon‐based flame‐retardant mechanisms for polymers via holistic characterisation combining detailed analytical assessments and computational material science. The use of carbon‐based flame retardants, which include graphite, graphene, carbon nanotubes (CNTs), carbon dots (CDs) and fullerenes, in their pure and functionalised forms are initially reviewed to evaluate their flame retardancy performance and to determine their elevation of the flammability resistance on various types of polymers. The early transition metal carbides such as MXenes, regarded as next generation carbon‐based flame retardants, are discussed with respect to their superior flame retardancy and multifunctional applications. At the core of this review is the utilisation of cutting‐edge molecular dynamics (MD) simulations which sets a precedence of an alternative bottom‐up approach to fill the knowledge gap through insights into the thermal resisting process of the carbon‐based flame retardants, such as the formation of carbonaceous char and intermediate chemical reactions offered by the unique carbon bonding arrangements and microscopic in‐situ architectures. Combining MD simulations with detailed experimental assessments and characterisation, a more targeted development as well as a systematic material synthesis framework can be realised for the future development of advanced flame‐retardant polymers.This article is protected by copyright. All rights reserved

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Reactive force field simulation on thermal conductivities of carbon nanotubes and graphene

Cited by 44 publications

References 63 publications

Molecular Bridge Thermal Diode Enabled by Vibrational Mismatch

Molecular Bridge Thermal Diode Enabled by Vibrational Mismatch

Molecular junctions for thermal transport between graphene nanoribbons: Covalent bonding vs. interdigitated chains

Carbon‐based Flame Retardants for Polymers: A Bottom‐up Review

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