Related papers: Deep learning framework for carbon nanotubes: mech…
Carbon nanomembranes (CNMs) are nanometer-thin disordered carbon materials that are suitable for a range of applications, from energy generation and storage, through to water filtration. The structure-property relationships of these…
We use computational screening to systematically investigate the use of transition metal doped carbon nanotubes for chemical gas sensing. For a set of relevant target molecules (CO, NH3, H2S) and the main components of air (N2, O2, H2O), we…
The thermal conductivity of nanometric objects or nanostructured materials can be determined using non equilibrium molecular dynamics (NEMD) simulations. The technique is simple in its principle, and resembles a numerical guarded hot plate…
We have investigated the thermal rectification phenomenon in a single-wall mass graded carbon nanotube by molecular dynamics simulation. Second generation Brenner potential has been used to model the inter atomic carbon interaction. Fixed…
We have observed the transversal vibration mode of suspended carbon nanotubes at millikelvin temperatures by measuring the single-electron tunneling current. The suspended nanotubes are actuated contact-free by the radio frequency electric…
Coiled Carbon Nanotubes (CCNTs) are increasingly set to become a vital factor in the new generation of nanodevices and energy-absorbing materials due to their outstanding properties. In the following work, the multi-objective optimization…
Recording atomic-resolution transmission electron microscopy (TEM) images is becoming increasingly routine. A new bottleneck is then analyzing this information, which often involves time-consuming manual structural identification. We have…
Water confined in nanoscale cavities plays a crucial role in everyday phenomena in geology and biology, as well as technological applications at the water-energy nexus. However, even understanding the basic properties of nano-confined water…
We report on three new types of nanoelectromechanical systems based on carbon nanotubes: an electromechanical nanothermometer, a nanorelay and a nanomotor. The nanothermometer can be used for accurate temperature measurements in spatially…
The thermal conductivity of covalent organic frameworks (COFs), an emerging class of nanoporous polymeric materials, is crucial for many applications, yet the link between their structure and thermal properties remains poorly understood.…
The intrinsic mechanical strength of single-walled carbon nanotubes (SWNTs) within the diameter range of 0.3-0.8 nm has been studied based on ab initio density functional theory calculations. In contrast to predicting "smaller is stronger…
We develop the machine learning capability to predict a time sequence of in-situ transmission electron microscopy (TEM) video frames based on the combined long-short-term-memory (LSTM) algorithm and the features de-entanglement method. We…
We use non-equilibrium molecular dynamics simulations to study the adverse role of defects including isotopic impurities on the thermal conductivity of carbon nanotubes, graphene and graphene nanoribbons. We find that even in structurally…
The superconducting properties of carbon nanotube ropes are studied using a new computational framework that incorporates the renormalization of intratube interactions and the effect of intertube Coulomb screening. This method allows to…
We present a general framework to explore thermally activated failures in quasi one dimensional systems. We apply it to the collapse of carbon nanotubes, the formation of bottlenecks in nanowires, both of which limit conductance, and the…
This study presents a simulation approach for three-dimensional nanotube networks using cubic and tetragonal unit cells to enhance modeling efficiency. A random-walk algorithm was developed to generate these networks, which were analyzed in…
The heat flux autocorrelation functions of carbon nanotubes (CNTs) with different radius and lengths is calculated using equilibrium molecular dynamics. The thermal conductance of CNTs is also calculated using the Green-Kubo relation from…
By developing a two-dimensional (2D) full quantum simulation, the attributes of carbon nanotube field-effect transistors (CNTFETs) in different temperatures have been comprehensively investigated. Simulations have been performed by…
Nonchiral single wall carbon nanotubes with an "armchair" wrapping are theoretically predicted to be conducting, and high purity samples consisting predominantly of these tubes exhibit metallic behavior with an intrinsic resistivity which…
Modelling heat transfer of carbon nanotubes is important for the thermal management of nanotube-based composites and nanoelectronic device. By using a finite element method for three-dimensional anisotropic heat transfer, we have simulated…