Related papers: Deep learning framework for carbon nanotubes: mech…
We present a novel interpretable machine learning model to accurately predict complex rippling deformations of Multi-Walled Carbon Nanotubes(MWCNTs) made of millions of atoms. Atomistic-physics-based models are accurate but computationally…
The fracture of carbon nanotubes is studied by atomistic simulations. The fracture behavior is found to be almost independent of the separation energy and to depend primarily on the inflection point in the interatomic potential. The rangle…
We investigate the thermal conductivity of four types of deformed carbon nanotubes by using the nonequilibrium molecular dynamics method. It is reported that various deformations have different influence on the thermal properties of carbon…
We report the first study on the thermal behaviour of the stiffness of individual carbon nanotubes, which is achieved by measuring the resonance frequency of their fundamental mechanical bending modes. We observe a reduction of the Young's…
Controlling the chirality and yield of carbon nanotubes is essential for their diverse applications from macroscopic composites to nanoelectronics. Floating-catalyst chemical vapor deposition is widely employed as a scalable synthesis…
Thomson scattering (TS) diagnostics provide reliable, minimally perturbative measurements of fundamental plasma parameters, such as electron density ($n_e$) and electron temperature ($T_e$). Deep neural networks can provide accurate…
Thermal conductivities are routinely calculated in molecular dynamics simulations by keeping the boundaries at different temperatures and measuring the slope of the temperature profile in the bulk of the material, explicitly using Fourier's…
Dimensions and molecular structure play pivotal roles in the principle of heat conduction. The dimensional characteristics of solution within nanoscale systems depend on the degrees of confinement. However, the influence of such variations…
Investigating thermal transport in van der Waals heterostructure is of scientific interest and practical importance for their applications in a broad range. In this work, thermal conductivity of one-dimensional heterostructure consisting of…
The high aspect ratio of carbon nanotubes makes them prone to bending. To know how bending affects the tubes is therefore crucial for tube identification and for electrical component design. Very few studies, however, have investigated…
In this thesis, I explored the use of several machine learning techniques, including neural networks, simulation-based inference, and generative flow networks, on predicting CNTFETs performance, probing the conductivity properties of CNT…
A nanoscopic simulation for an acceleration sensor is aimed based on the piezoresistive effect of carbon nanotubes (CNTs). Therefore, a compact model is built from density functional theory (DFT), compared with results of molecular dynamics…
Amorphous carbon nanotubes (a-CNT) with up to four walls and sizes ranging from 200 to 3200 atoms have been simulated, starting from initial random configurations and using the Gaussian Approximation Potential [Phys. Rev. B 95, 094203…
Extensive molecular dynamics simulations of water permeation and ion selectivity of the single-walled carbon nanotubes with the radial deformation are presented . The simulated results indicate that there is a close relationship between the…
Nickel carbon nanotube composites with varying amounts of carbon nanotubes are deformed by high pressure torsion at different deformation temperatures to high strains, where no further refinement of the Nickel matrix microstructure is…
Deformations of single-wall carbon nanotubes are investigated within the tight-binding model with deformation-dependent hopping energies. We show that the nanotubes tend to twist and shrink spontaneously at zero temperature. The explicit…
Low-temperature thermal conductivity and thermopower of multiwalled carbon nanotubes considered within a bundle of nanotubes are calculated taking into account multiple scattering of electrons on the atoms of impurities (like single carbon…
Carbon nanotubes can serve as one-dimensional nanoreactors for the in-tube synthesis of various nanostructures. Experimental observations have shown that chains, inner tubes, or nanoribbons can grow by the thermal decomposition of…
A powerful technique is introduced for simulating mechanical and electromechanical properties of one-dimensional nanostructures under arbitrary combinations of bending, twisting, and stretching. The technique is based on a novel control of…
In this paper, we investigate, by molecular dynamics simulations, the mechanical properties of a new carbon nanostructure, termed graphene nanochain, constructed by sewing up pristine or twisted graphene nanoribbons (GNRs) and interlocking…