Related papers: Polymer-embedded molecular junctions between graph…
Graphene is considered an ideal filler for the production of multifunctional nanocomposites; as a result, considerable efforts have been focused on the evaluation and modeling of its reinforcement characteristics. In this work, we modelled…
Recently, single crystalline carbon nitride 2D material with a C3N stoichiometry has been synthesized. In this investigation, we explored the mechanical response and thermal transport along pristine, free-standing and single-layer C3N. To…
Nanoscale solid-solid contacts define a wealth of material behaviours from the electrical and thermal conductivity in modern electronic devices to friction and losses in micro- and nanoelectromechanical systems. For modern ultra-high…
Graphene-based membranes have been investigated as promising candidates for water filtration and gas separation applications. Experimental evidences have shown that graphene oxide can be impermeable to liquids, vapors and gases, while…
First-principles molecular dynamics simulations of heat transport in systems with large-scale structural features are challenging due to their high computational cost. Here, using polycrystalline graphene as a case study, we demonstrate the…
We propose an efficient approach for simultaneous prediction of thermal and electronic transport properties in complex materials. Firstly, a highly efficient machine-learned neuroevolution potential is trained using reference data from…
A graphene nanobubble consists of a graphene sheet, an atomically flat substrate and a substance enclosed between them. Unlike conventional confinement with rigid walls and a fixed volume, the graphene nanobubble has one stretchable wall,…
Thermal transport through nanosystems is central to numerous processes in chemistry, material sciences, electrical and mechanical engineering, with classical molecular dynamics as the key simulation tool. Here we focus on thermal junctions…
We propose a theoretical approach to quantitatively determine the photothermally driven enhancement of molecular mobility of graphene-indomethacin mixtures under infrared laser irradiation. Graphene plasmons absorb incident electromagnetic…
The adhesion between a polymer melt and substrate is studied in the presence of chemically attached chains on the substrate surface. Extensive molecular dynamics simulations have been carried out to study the effect of temperature, tethered…
To identify an analytical relation between the properties of polymers and their's monomer a Metal-Molecule-Metal (MMM) junction has been presented as an interesting and widely used object of research in which the molecule is a polymer which…
Recent studies showed that the in-plane and inter-plane thermal conductivities of two-dimensional (2D) MoS2 are low, posing a significant challenge in heat management in MoS2-based electronic devices. To address this challenge, we design…
Micro/nano porous polymeric material is considered a unique industrial material due to its extremely low thermal conductivity, low density, and high surface area. Therefore, it is necessary to establish an accurate thermal conductivity…
We report a numerical investigation on the heat transfer through one dimensional arrays of metallic nanoparticles closely spaced in a host material. Our simulations show that the multipolar interactions play a crucial role in the heat…
A new concept of an electromechanical nanodynamometer based on the relative displacement of layers of bilayer graphene is proposed. In this nanodynamometer, force acting on one of the graphene layers causes the relative displacement of this…
We analyse the interaction between charges and graphene layers. The electric polarisability of graphene induces a force, that can be described by an image charge. The analysis shows that graphene can be described as an imperfect conductor…
This paper studies thermal transport in nanoporous silicon with a significant specific surface area. First, the equilibrium molecular dynamics approach was used to obtain the dependence of thermal conductivity on a specific surface area.…
Twisted bilayer graphene (tBLG) is two graphene layers placed on top of each other with a twist angle, making it has tunable thermal properties. In this paper, we report an analysis of thermal conductivity ($\kappa$), phonon density of…
Understanding the electronic and phononic transport properties of junctions consisting of a scattering region such as a nanoscale matters or molecules connected to two or more electrodes is the central basis for future nano and molecular…
Graphitic carbon nitride nanosheets are among 2D attractive materials due to presenting unusual physicochemical properties.Nevertheless, no adequate information exists about their mechanical and thermal properties. Therefore, we used…