Aromatic molecular junctions between graphene sheets: a molecular dynamics screening for enhanced thermal conductance
نویسندگان
چکیده
منابع مشابه
Enhanced thermal decomposition of nitromethane on functionalized graphene sheets: ab initio molecular dynamics simulations.
The burning rate of the monopropellant nitromethane (NM) has been observed to increase by adding and dispersing small amounts of functionalized graphene sheets (FGSs) in liquid NM. Until now, no plausible mechanisms for FGSs acting as combustion catalysts have been presented. Here, we report ab initio molecular dynamics simulations showing that carbon vacancy defects within the plane of the FGS...
متن کاملTuning the thermal conductance of molecular junctions with interference effects
J. C. Klöckner,1,* J. C. Cuevas,1,2 and F. Pauly1,3 1Department of Physics, University of Konstanz, D-78457 Konstanz, Germany 2Departamento de Física Teórica de la Materia Condensada and Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid, E-28049 Madrid, Spain 3Okinawa Institute of Science and Technology Graduate University, Onna-son, Okinawa 904-0395, Japan (Received 16 A...
متن کاملThermal conductance through molecular wires
We consider phononic heat transport through molecular chains connecting two thermal reservoirs. For relatively short molecules at normal temperatures we find, using classical stochastic simulations, that heat conduction is dominated by the harmonic part of the molecular force-field. We develop a general theory for the heat conduction through harmonic chains in three-dimensions. Our approach use...
متن کاملTwist-enhanced stretchability of graphene nanoribbons: a molecular dynamics study
When a solid object is stretched, in general, it shrinks transversely. However, the abnormal ones are auxetic, which exhibit lateral expansion, or negative Poisson ratio. While graphene is a paradigm 2D material, surprisingly, graphene converts from normal to auxetic at certain strains. Here, we show via molecular dynamics simulations that the normal-auxeticity mechanical phase transition only ...
متن کاملMolecular dynamics simulations of carbon nanotube/silicon interfacial thermal conductance.
Using molecular dynamics simulations with Tersoff reactive many-body potential for Si-Si, Si-C, and C-C interactions, we have calculated the thermal conductance at the interfaces between carbon nanotube (CNT) and silicon at different applied pressures. The interfaces are formed by axially compressing and indenting capped or uncapped CNTs against 2 x 1 reconstructed Si surfaces. The results show...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: RSC Advances
سال: 2019
ISSN: 2046-2069
DOI: 10.1039/c9ra00894b