Temperature-dependent thermal transport of single molecular junctions from semiclassical Langevin molecular dynamics

G Li, BZ Hu, N Yang, JT Lü - Physical Review B, 2021 - APS
Thermal conductance of single molecular junctions at room temperature has been
measured recently using picowatt-resolution scanning probes. However, fully understanding …

[HTML][HTML] Thermal properties of graphene-based polymer composite materials: A molecular dynamics study

J Chen, B Liu, X Gao - Results in Physics, 2020 - Elsevier
Interfaces between graphene play a crucial yet poorly understood role in the transport of
heat in graphene-based composite materials. The primary focus of this study was on …

Thermal bridging of graphene nanosheets via covalent molecular junctions: A non-equilibrium Green's functions–density functional tight-binding study

D Martinez Gutierrez, A Di Pierro, A Pecchia… - Nano Research, 2019 - Springer
Despite the uniquely high thermal conductivity of graphene is well known, the exploitation of
graphene into thermally conductive nanomaterials and devices is limited by the inefficiency …

Enhancing mechanism of interfacial metal element on the thermal transport across Cu-graphene interfaces revealed by molecular dynamics simulations

X Wang, X Wang, Z Wang, Y Guo, Y Wang - Materials Today …, 2020 - Elsevier
Enhancing the interfacial thermal conductance (ITC) between graphene fillers and a metal
matrix is critical for the practical application of metal matrix composites as thermal …

Thermal Conductivity of the Graphene/Polydimethylsiloxane Composite by Manipulating the Network Structure

Y Gao, Z Hu, W Zhang, Y Lu, J Li, L Liu, X Liu, X Zhao… - Langmuir, 2024 - ACS Publications
In this work, a nonequilibrium molecular dynamics simulation is utilized to explore the effect
of network structure of graphene (GE) on the thermal conductivity of the GE …

Two-Dimensional Hetero-to Homochiral Phase Transition from Dynamic Adsorption of Barbituric Acid Derivatives

F Silly, C Dong, F Maurel, X Sun - Nanomaterials, 2023 - mdpi.com
Barbituric acid derivative (TDPT) is an achiral molecule, and its adsorption on a surface
results in two opposite enantiomerically oriented motifs, namely TDPT-Sp and Rp. Two types …

Thermal conductivity and interfacial thermal conductivity of complex graphene nanoribbons without and with polyethylene molecules

HL Shi, MR Song, J Yang, QZ Han, YH Ren… - International Journal of …, 2021 - Elsevier
We investigate the thermal conductivity (TC) and interfacial TC (ITC) of complex graphene
nanoribbons (GNRs) with homojunctions formed by two monolayer GNR regions (MRs) and …

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

A Di Pierro, MM Bernal, D Martinez, B Mortazavi… - RSC …, 2019 - pubs.rsc.org
The proper design and synthesis of molecular junctions for the purpose of establishing
percolative networks of conductive nanoparticles represent an opportunity to develop more …

Effect of overlapping junctions on the heat transfer between 2D layered composite materials

MS Alborzi, A Rajabpour - International Communications in Heat and Mass …, 2019 - Elsevier
Lateral combination of two-dimensional (2D) layered materials can be employed to design
new composite structures with distinctive electronic, optical and thermal properties that may …

Molecular Junctions Enhancing Thermal Transport within Graphene Polymer Nanocomposite: A Molecular Dynamics Study

A Di Pierro, B Mortazavi, A Fina - Nanomaterials, 2021 - mdpi.com
Thermal conductivity of polymer-based (nano) composites is typically limited by thermal
resistances occurring at the interfaces between the polymer matrix and the conductive …