TY - JOUR

T1 - Aromatic molecular junctions between graphene sheets

T2 - A molecular dynamics screening for enhanced thermal conductance

AU - Di Pierro, Alessandro

AU - Bernal, Maria Mar

AU - Martinez, Diego

AU - Mortazavi, Bohayra

AU - Saracco, Guido

AU - Fina, Alberto

N1 - Funding information: This work has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme grant agreement 639495— INTHERM—ERC-2014-STG. B. M. acknowledges the ?nancial support by ERC for COMBAT project (Grant number 615132).

PY - 2019

Y1 - 2019

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85065962271&partnerID=8YFLogxK

U2 - 10.1039/c9ra00894b

DO - 10.1039/c9ra00894b

M3 - Article

AN - SCOPUS:85065962271

VL - 9

SP - 15573

EP - 15581

JO - RSC Advances

JF - RSC Advances

SN - 2046-2069

IS - 27

ER -