Journal Article•
Effect of covalent functionalisation on thermal transport across graphene-polymer interfaces
TL;DR: In this article, the interfacial thermal resistance for polymer composites reinforced by various covalently functionalised graphene was investigated by using molecular dynamics simulations, and the results showed that the covalent functionalization in graphene plays a significant role in reducing the graphene-paraffin interfacial temperature resistance.
Abstract: This paper is concerned with the interfacial thermal resistance for polymer composites reinforced by various covalently functionalised graphene. By using molecular dynamics simulations, the obtained results show that the covalent functionalisation in graphene plays a significant role in reducing the graphene-paraffin interfacial thermal resistance. This reduction is dependent on the coverage and type of functional groups. Among the various functional groups, butyl is found to be the most effective in reducing the interfacial thermal resistance, followed by methyl, phenyl and formyl. The other functional groups under consideration such as carboxyl, hydroxyl and amines are found to produce negligible reduction in the interfacial thermal resistance. For multilayer graphene with a layer number up to four, the interfacial thermal resistance is insensitive to the layer number. The effects of the different functional groups and the layer number on the interfacial thermal resistance are also elaborated using the vibrational density of states of the graphene and the paraffin matrix. The present findings provide useful guidelines in the application of functionalised graphene for practical thermal management.
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01 May 1993
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Abstract: Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.
29,323 citations
TL;DR: In this article, the fundamental design principles of highly thermally conductive composites were discussed and the key factors influencing the thermal conductivity of polymers, such as chain structure, crystallinity, crystal form, orientation of polymer chains, and orientation of ordered domains in both thermoplastics and thermosets were addressed.
1,359 citations
TL;DR: Special attention is given to the mechanism of thermal transport, the enhancement of thermal conductivity in polymer nanocomposites/fibers, and their potential application as thermal interface materials.
Abstract: Polymers are usually considered as thermal insulators, and their applications are limited by their low thermal conductivity. However, recent studies have shown that certain polymers have surprisingly high thermal conductivity, some of which are comparable to that in poor metals or even silicon. Here, the experimental achievements and theoretical progress of thermal transport in polymers and their nanocomposites are outlined. The open questions and challenges of existing theories are discussed. Special attention is given to the mechanism of thermal transport, the enhancement of thermal conductivity in polymer nanocomposites/fibers, and their potential application as thermal interface materials.
431 citations
TL;DR: The mechanisms of thermal conduction, the recent advances, and the influencing factors on graphene-polymer composites (GPC) are reviewed and guidance on the preparation of composites with high thermal conductivity is provided.
Abstract: With the integration and miniaturization of electronic devices, thermal management has become a crucial issue that strongly affects their performance, reliability, and lifetime. One of the current interests in polymer-based composites is thermal conductive composites that dissipate the thermal energy produced by electronic, optoelectronic, and photonic devices and systems. Ultrahigh thermal conductivity makes graphene the most promising filler for thermal conductive composites. This article reviews the mechanisms of thermal conduction, the recent advances, and the influencing factors on graphene-polymer composites (GPC). In the end, we also discuss the applications of GPC in thermal engineering. This article summarizes the research on graphene-polymer thermal conductive composites in recent years and provides guidance on the preparation of composites with high thermal conductivity.
265 citations
Cites background from "Effect of covalent functionalisatio..."
...Among the various functional groups, like methyl, phenyl, butyl, formyl, carboxyl, amines, and hydroxyl, butyl is found to be the most effective one in reducing the interfacial thermal resistance [104]....
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TL;DR: In this paper, highly anisotropic graphene/boron nitride (BN) hybrid aerogels with a long-range ordered architecture and moderate density are prepared for the first time by hydrothermally treating the suspension of graphene oxide sheets and BN nanoplatelets, air-drying the resultant hydrogels, and thermally annealing the high-temperature aerogel at 2000°C.
176 citations
References
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01 May 1993
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Abstract: Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.
29,323 citations
TL;DR: The extremely high value of the thermal conductivity suggests that graphene can outperform carbon nanotubes in heat conduction and establishes graphene as an excellent material for thermal management.
Abstract: We report the measurement of the thermal conductivity of a suspended single-layer graphene. The room temperature values of the thermal conductivity in the range ∼(4.84 ± 0.44) × 103 to (5.30 ± 0.48) × 103 W/mK were extracted for a single-layer graphene from the dependence of the Raman G peak frequency on the excitation laser power and independently measured G peak temperature coefficient. The extremely high value of the thermal conductivity suggests that graphene can outperform carbon nanotubes in heat conduction. The superb thermal conduction property of graphene is beneficial for the proposed electronic applications and establishes graphene as an excellent material for thermal management.
11,878 citations
TL;DR: Approaches, Derivatives and Applications Vasilios Georgakilas,† Michal Otyepka,‡ Athanasios B. Bourlinos,† Vimlesh Chandra, Namdong Kim, K. Kim,§,⊥ Radek Zboril,*,‡ and Kwang S. Kim.
Abstract: Approaches, Derivatives and Applications Vasilios Georgakilas,† Michal Otyepka,‡ Athanasios B. Bourlinos,‡ Vimlesh Chandra, Namdong Kim, K. Christian Kemp, Pavel Hobza,‡,§,⊥ Radek Zboril,*,‡ and Kwang S. Kim* †Institute of Materials Science, NCSR “Demokritos”, Ag. Paraskevi Attikis, 15310 Athens, Greece ‡Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Faculty of Science, Palacky University Olomouc, 17. listopadu 12, 771 46 Olomouc, Czech Republic Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo naḿ. 2, 166 10 Prague 6, Czech Republic
3,460 citations
TL;DR: Brenner as mentioned in this paper presented a second generation potential energy function for solid carbon and hydrocarbon molecules that is based on an empirical bond order formalism, allowing for covalent bond breaking and forming with associated changes in atomic hybridization within a classical potential, producing a powerful method for modelling complex chemistry in large many-atom systems.
Abstract: A second-generation potential energy function for solid carbon and hydrocarbon molecules that is based on an empirical bond order formalism is presented. This potential allows for covalent bond breaking and forming with associated changes in atomic hybridization within a classical potential, producing a powerful method for modelling complex chemistry in large many-atom systems. This revised potential contains improved analytic functions and an extended database relative to an earlier version (Brenner D W 1990 Phys. Rev. B 42 9458). These lead to a significantly better description of bond energies, lengths, and force constants for hydrocarbon molecules, as well as elastic properties, interstitial defect energies, and surface energies for diamond.
3,359 citations
TL;DR: In this article, the thermal boundary resistance at interfaces between helium and solids (Kapitza resistance) and thermal boundary resistances at interfaces interfaces between two solids are discussed for temperatures above 0.1 K. The apparent qualitative differences in the behavior of the boundary resistance in these two types of interfaces can be understood within the context of two limiting models of boundary resistance, the acoustic mismatch model, which assumes no scattering, and the diffuse mismatch model that all phonons incident on the interface will scatter.
Abstract: The thermal boundary resistance present at interfaces between helium and solids (Kapitza resistance) and the thermal boundary resistance at interfaces between two solids are discussed for temperatures above 0.1 K. The apparent qualitative differences in the behavior of the boundary resistance at these two types of interfaces can be understood within the context of two limiting models of the boundary resistance, the acoustic mismatch model, which assumes no scattering, and the diffuse mismatch model, which assumes that all phonons incident on the interface will scatter. If the acoustic impedances of the two media in contact are very different, as is the case for helium (liquid or solid) in contact with a solid, then phonon scattering at the interface will reduce the boundary resistance. In the limiting case of diffuse mismatch, this reduction is typically over 2 orders of magnitude. Phonons are very sensitive to surface defects, and therefore the Kapitza resistance is very sensitive to the condition of the interface. For typical solid-solid interfaces, at which the acoustic impedances are less different, the influence of diffuse scattering is relatively small; even for the two limiting cases of acoustic mismatch and diffuse mismatch the predicted boundary resistances differ by very little (\ensuremath{\lesssim} 30%). Consequently, the experimentally determined values are expected to be rather insensitive to the condition of the interface, in agreement with recent observations. Subsurface (bulk) disorder and imperfect physical contact between the solids play far more important roles and led to the irreproducibilities observed in the early measurements of the solid-solid thermal boundary resistance.
2,485 citations