Aromatic molecular junctions between graphene sheets: a molecular dynamics screening for enhanced thermal conductance.

Autor:	Di Pierro A; Dipartimento di Scienza Applicata e Tecnologia, Politecnico di Torino Alessandria Campus, Viale Teresa Michel 5 15121 Alessandria Italy alberto.fina@polito.it +39 0131 229 316., Bernal MM; Dipartimento di Scienza Applicata e Tecnologia, Politecnico di Torino Alessandria Campus, Viale Teresa Michel 5 15121 Alessandria Italy alberto.fina@polito.it +39 0131 229 316., Martinez D; Dipartimento di Scienza Applicata e Tecnologia, Politecnico di Torino Alessandria Campus, Viale Teresa Michel 5 15121 Alessandria Italy alberto.fina@polito.it +39 0131 229 316., Mortazavi B; Institute of Structural Mechanics, Bauhaus-Universität Weimar Marienstraße 15 D-99423 Weimar Germany., Saracco G; Dipartimento di Scienza Applicata e Tecnologia, Politecnico di Torino Alessandria Campus, Viale Teresa Michel 5 15121 Alessandria Italy alberto.fina@polito.it +39 0131 229 316., Fina A; Dipartimento di Scienza Applicata e Tecnologia, Politecnico di Torino Alessandria Campus, Viale Teresa Michel 5 15121 Alessandria Italy alberto.fina@polito.it +39 0131 229 316.
Jazyk:	angličtina
Zdroj:	RSC advances [RSC Adv] 2019 May 17; Vol. 9 (27), pp. 15573-15581. Date of Electronic Publication: 2019 May 17 (Print Publication: 2019).
DOI:	10.1039/c9ra00894b
Abstrakt:	The proper design and synthesis of molecular junctions for the purpose of establishing percolative networks of conductive nanoparticles represent an opportunity to develop more efficient thermally-conductive nanocomposites, with several potential applications in heat management. In this work, theoretical classical molecular dynamics simulations were conducted to design and evaluate thermal conductance of various molecules serving as thermal bridges between graphene nanosheets. A wide range of molecular junctions was studied, with a focus on the chemical structures that are viable to synthesize at laboratory scale. Thermal conductances were correlated with the length and mechanical stiffness of the chemical junctions. The simulated tensile deformation of the molecular junction revealed that the mechanical response is very sensitive to small differences in the chemical structure. The analysis of the vibrational density of states provided insights into the interfacial vibrational properties. A knowledge-driven design of the molecular junction structures is proposed, aiming at controlling interfacial thermal transport in nanomaterials. This approach may allow for the design of more efficient heat management in nanodevices, including flexible heat spreaders, bulk heat exchangers and heat storage devices. Competing Interests: There are no conflicts to declare. (This journal is © The Royal Society of Chemistry.)
Databáze:	MEDLINE
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