A Multiscale Investigation on the Thermal Transport in Polydimethylsiloxane Nanocomposites: Graphene vs. Borophene
Graphene and borophene are highly attractive two-dimensional materials with outstanding physical properties. In this study we employed combined atomistic continuum multi-scale modeling to explore the effective thermal conductivity of polymer nanocomposites made of polydimethylsiloxane (PDMS) polymer...
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MDPI AG
2021-05-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/11/5/1252 |
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| author | Alessandro Di Pierro Bohayra Mortazavi Hamidreza Noori Timon Rabczuk Alberto Fina |
| author_facet | Alessandro Di Pierro Bohayra Mortazavi Hamidreza Noori Timon Rabczuk Alberto Fina |
| author_sort | Alessandro Di Pierro |
| collection | DOAJ |
| description | Graphene and borophene are highly attractive two-dimensional materials with outstanding physical properties. In this study we employed combined atomistic continuum multi-scale modeling to explore the effective thermal conductivity of polymer nanocomposites made of polydimethylsiloxane (PDMS) polymer as the matrix and graphene and borophene as nanofillers. PDMS is a versatile polymer due to its chemical inertia, flexibility and a wide range of properties that can be tuned during synthesis. We first conducted classical Molecular Dynamics (MD) simulations to calculate the thermal conductance at the interfaces between graphene and PDMS and between borophene and PDMS. Acquired results confirm that the interfacial thermal conductance between nanosheets and polymer increases from the single-layer to multilayered nanosheets and finally converges, in the case of graphene, to about 30 MWm<sup>−2</sup> K<sup>−1</sup> and, for borophene, up to 33 MWm<sup>−2</sup> K<sup>−1</sup>. The data provided by the atomistic simulations were then used in the Finite Element Method (FEM) simulations to evaluate the effective thermal conductivity of polymer nanocomposites at the continuum level. We explored the effects of nanofiller type, volume content, geometry aspect ratio and thickness on the nanocomposite effective thermal conductivity. As a very interesting finding, we found that borophene nanosheets, despite having almost two orders of magnitude lower thermal conductivity than graphene, can yield very close enhancement in the effective thermal conductivity in comparison with graphene, particularly for low volume content and small aspect ratios and thicknesses. We conclude that, for the polymer-based nanocomposites, significant improvement in the thermal conductivity can be reached by improving the bonding between the fillers and polymer, or in other words, by enhancing the thermal conductance at the interface. By taking into account the high electrical conductivity of borophene, our results suggest borophene nanosheets as promising nanofillers to simultaneously enhance the polymers’ thermal and electrical conductivity. |
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| language | English |
| last_indexed | 2024-03-10T11:33:55Z |
| publishDate | 2021-05-01 |
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| series | Nanomaterials |
| spelling | doaj.art-a309ef0f8b2a4768b7cbb622ef647d742023-11-21T19:04:25ZengMDPI AGNanomaterials2079-49912021-05-01115125210.3390/nano11051252A Multiscale Investigation on the Thermal Transport in Polydimethylsiloxane Nanocomposites: Graphene vs. BoropheneAlessandro Di Pierro0Bohayra Mortazavi1Hamidreza Noori2Timon Rabczuk3Alberto Fina4Dipartimento di Scienza Applicata e Tecnologia, Politecnico di Torino, Alessandria Campus, Viale Teresa Michel 5, 15121 Alessandria, ItalyDepartment of Mathematics and Physics, Leibniz Universität Hannover, Appelstraße 11, 30167 Hannover, GermanyInstitute of Structural Mechanics, Bauhaus-Universität Weimar, Marienstr. 15, 99423 Weimar, GermanyInstitute of Structural Mechanics, Bauhaus-Universität Weimar, Marienstr. 15, 99423 Weimar, GermanyDipartimento di Scienza Applicata e Tecnologia, Politecnico di Torino, Alessandria Campus, Viale Teresa Michel 5, 15121 Alessandria, ItalyGraphene and borophene are highly attractive two-dimensional materials with outstanding physical properties. In this study we employed combined atomistic continuum multi-scale modeling to explore the effective thermal conductivity of polymer nanocomposites made of polydimethylsiloxane (PDMS) polymer as the matrix and graphene and borophene as nanofillers. PDMS is a versatile polymer due to its chemical inertia, flexibility and a wide range of properties that can be tuned during synthesis. We first conducted classical Molecular Dynamics (MD) simulations to calculate the thermal conductance at the interfaces between graphene and PDMS and between borophene and PDMS. Acquired results confirm that the interfacial thermal conductance between nanosheets and polymer increases from the single-layer to multilayered nanosheets and finally converges, in the case of graphene, to about 30 MWm<sup>−2</sup> K<sup>−1</sup> and, for borophene, up to 33 MWm<sup>−2</sup> K<sup>−1</sup>. The data provided by the atomistic simulations were then used in the Finite Element Method (FEM) simulations to evaluate the effective thermal conductivity of polymer nanocomposites at the continuum level. We explored the effects of nanofiller type, volume content, geometry aspect ratio and thickness on the nanocomposite effective thermal conductivity. As a very interesting finding, we found that borophene nanosheets, despite having almost two orders of magnitude lower thermal conductivity than graphene, can yield very close enhancement in the effective thermal conductivity in comparison with graphene, particularly for low volume content and small aspect ratios and thicknesses. We conclude that, for the polymer-based nanocomposites, significant improvement in the thermal conductivity can be reached by improving the bonding between the fillers and polymer, or in other words, by enhancing the thermal conductance at the interface. By taking into account the high electrical conductivity of borophene, our results suggest borophene nanosheets as promising nanofillers to simultaneously enhance the polymers’ thermal and electrical conductivity.https://www.mdpi.com/2079-4991/11/5/1252borophenegraphenepolydimethylsiloxaneinterfacial thermal conductancethermal conductivitynanocomposites |
| spellingShingle | Alessandro Di Pierro Bohayra Mortazavi Hamidreza Noori Timon Rabczuk Alberto Fina A Multiscale Investigation on the Thermal Transport in Polydimethylsiloxane Nanocomposites: Graphene vs. Borophene Nanomaterials borophene graphene polydimethylsiloxane interfacial thermal conductance thermal conductivity nanocomposites |
| title | A Multiscale Investigation on the Thermal Transport in Polydimethylsiloxane Nanocomposites: Graphene vs. Borophene |
| title_full | A Multiscale Investigation on the Thermal Transport in Polydimethylsiloxane Nanocomposites: Graphene vs. Borophene |
| title_fullStr | A Multiscale Investigation on the Thermal Transport in Polydimethylsiloxane Nanocomposites: Graphene vs. Borophene |
| title_full_unstemmed | A Multiscale Investigation on the Thermal Transport in Polydimethylsiloxane Nanocomposites: Graphene vs. Borophene |
| title_short | A Multiscale Investigation on the Thermal Transport in Polydimethylsiloxane Nanocomposites: Graphene vs. Borophene |
| title_sort | multiscale investigation on the thermal transport in polydimethylsiloxane nanocomposites graphene vs borophene |
| topic | borophene graphene polydimethylsiloxane interfacial thermal conductance thermal conductivity nanocomposites |
| url | https://www.mdpi.com/2079-4991/11/5/1252 |
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