Details
| Original language | English |
|---|---|
| Pages (from-to) | 15573-15581 |
| Number of pages | 9 |
| Journal | RSC Advances |
| Volume | 9 |
| Issue number | 27 |
| Early online date | 17 May 2019 |
| Publication status | Published - 2019 |
| Externally published | Yes |
Abstract
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.
ASJC Scopus subject areas
- Chemistry(all)
- General Chemistry
- Chemical Engineering(all)
- General Chemical Engineering
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In: RSC Advances, Vol. 9, No. 27, 2019, p. 15573-15581.
Research output: Contribution to journal › Article › Research › peer review
}
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 -