Details
| Original language | English |
|---|---|
| Article number | 2480 |
| Journal | Nanomaterials |
| Volume | 11 |
| Issue number | 10 |
| Early online date | 23 Sept 2021 |
| Publication status | Published - Oct 2021 |
Abstract
Thermal conductivity of polymer-based (nano)composites is typically limited by thermal resistances occurring at the interfaces between the polymer matrix and the conductive particles as well as between particles themselves. In this work, the adoption of molecular junctions between thermally conductive graphene foils is addressed, aiming at the reduction of the thermal boundary resistance and eventually lead to an efficient percolation network within the polymer nanocomposite. This system was computationally investigated at the atomistic scale, using classical Molecular Dynamics, applied the first time to the investigation of heat transfer trough molecular junctions within a realistic environment for a polymer nanocomposite. A series of Molecular Dynamics simulations were conducted to investigate the thermal transport efficiency of molecular junctions in polymer tight contact, to quantify the contribution of molecular junctions when graphene and the molecular junctions are surrounded by polydimethylsiloxane (PDMS) molecules. A strong dependence of the thermal conductance was found in PDMS/graphene model, with best performances obtained with short and conformationally rigid molecular junctions. Furthermore, the adoption of the molecular linkers was found to contribute additionally to the thermal transport provided by the surrounding polymer matrix, demonstrating the possibility of exploiting molecular junctions in composite materials.
Keywords
- Graphene, Molecular junctions, Polymer nanocomposites, Thermal boundary resistance, Thermal conductivity
ASJC Scopus subject areas
- Chemical Engineering(all)
- General Chemical Engineering
- Materials Science(all)
- General Materials Science
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In: Nanomaterials, Vol. 11, No. 10, 2480, 10.2021.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Molecular junctions enhancing thermal transport within graphene polymer nanocomposite
T2 - A molecular dynamics study
AU - Di Pierro, Alessandro
AU - Mortazavi, Bohayra
AU - Fina, Alberto
PY - 2021/10
Y1 - 2021/10
N2 - Thermal conductivity of polymer-based (nano)composites is typically limited by thermal resistances occurring at the interfaces between the polymer matrix and the conductive particles as well as between particles themselves. In this work, the adoption of molecular junctions between thermally conductive graphene foils is addressed, aiming at the reduction of the thermal boundary resistance and eventually lead to an efficient percolation network within the polymer nanocomposite. This system was computationally investigated at the atomistic scale, using classical Molecular Dynamics, applied the first time to the investigation of heat transfer trough molecular junctions within a realistic environment for a polymer nanocomposite. A series of Molecular Dynamics simulations were conducted to investigate the thermal transport efficiency of molecular junctions in polymer tight contact, to quantify the contribution of molecular junctions when graphene and the molecular junctions are surrounded by polydimethylsiloxane (PDMS) molecules. A strong dependence of the thermal conductance was found in PDMS/graphene model, with best performances obtained with short and conformationally rigid molecular junctions. Furthermore, the adoption of the molecular linkers was found to contribute additionally to the thermal transport provided by the surrounding polymer matrix, demonstrating the possibility of exploiting molecular junctions in composite materials.
AB - Thermal conductivity of polymer-based (nano)composites is typically limited by thermal resistances occurring at the interfaces between the polymer matrix and the conductive particles as well as between particles themselves. In this work, the adoption of molecular junctions between thermally conductive graphene foils is addressed, aiming at the reduction of the thermal boundary resistance and eventually lead to an efficient percolation network within the polymer nanocomposite. This system was computationally investigated at the atomistic scale, using classical Molecular Dynamics, applied the first time to the investigation of heat transfer trough molecular junctions within a realistic environment for a polymer nanocomposite. A series of Molecular Dynamics simulations were conducted to investigate the thermal transport efficiency of molecular junctions in polymer tight contact, to quantify the contribution of molecular junctions when graphene and the molecular junctions are surrounded by polydimethylsiloxane (PDMS) molecules. A strong dependence of the thermal conductance was found in PDMS/graphene model, with best performances obtained with short and conformationally rigid molecular junctions. Furthermore, the adoption of the molecular linkers was found to contribute additionally to the thermal transport provided by the surrounding polymer matrix, demonstrating the possibility of exploiting molecular junctions in composite materials.
KW - Graphene
KW - Molecular junctions
KW - Polymer nanocomposites
KW - Thermal boundary resistance
KW - Thermal conductivity
UR - http://www.scopus.com/inward/record.url?scp=85115369976&partnerID=8YFLogxK
U2 - 10.3390/nano11102480
DO - 10.3390/nano11102480
M3 - Article
AN - SCOPUS:85115369976
VL - 11
JO - Nanomaterials
JF - Nanomaterials
SN - 2079-4991
IS - 10
M1 - 2480
ER -