Related papers: Multiscale simulations of three-dimensional nanotu…
Hydrogen fuel cells are a key technology in the transition toward carbon-neutral energy systems, offering clean power with water as the only byproduct. Microfluidic fuel cells, which operate at the microliter scale, are an emerging variant…
Rigorous computer simulations of propagating electromagnetic fields have become an important tool for optical metrology and design of nanostructured optical components. A vectorial finite element method (FEM) is a good choice for an…
We report wide-range optical investigations on transparent conducting networks made from separated (semiconducting, metallic) and reference (mixed) single-walled carbon nanotubes, complemented by transport measurements. Comparing the…
Aerosol injectors applied in single-particle diffractive imaging experiments demonstrated their potential in efficiently delivering nanoparticles with high density. Continuous optimization of injector design is crucial for achieving…
A pristine suspended carbon nanotube is a near ideal environment to host long-lived quantum states. For this reason, they have been used as the core element of qubits and to explore numerous condensed matter physics phenomena. One of the…
Optimized growth of Single Wall Carbon Nanotubes requires a full knowledge of the actual state of the catalyst nanoparticle and its interface with the tube. Using Tight Binding based atomistic computer simulations, we calculate carbon…
This paper presents a method to simulate the thermal behavior of 3D systems using a graph neural network. The method discussed achieves a significant speed-up with respect to a traditional finite-element simulation. The graph neural network…
In a recent Letter, Nakamura et al. [Phys. Rev. Lett. 82, 1538 (1999)] described first principles calculations for a breaking Na nanocontact. Their system consists of a periodic one-dimensional array of supercells, each of which contains 39…
Random networks of carbon nanotubes and metallic nanowires have shown to be very useful in the production of transparent, conducting films. The electronic transport on the film depends considerably on the network properties, and on the…
We develop an rf circuit model for single walled carbon nanotubes for both dc and capacitively contacted geometries. By modeling the nanotube as a nano-transmission line with distributed kinetic and magnetic inductance as well as…
We evaluate the thermal conductivity of a model nanofluid at various volume fractions of nanoparticles with equilibrium (EMD) and non-equilibrium (NEMD) molecular dynamics simulations. The Green-Kubo formalism is used for the EMD…
The energy efficiency and power of a three-terminal thermoelectric nanodevice are studied by considering elastic tunneling through a single quantum dot. Facilitated by the three-terminal geometry, the nanodevice is able to generate…
In this work we investigated the encapsulation of C$_20$ and C$_30$ fullerenes into semiconducting carbon nanotubes to study the possibility of bandgap engineering in such systems. Classical molecular dynamics simulations coupled to…
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…
Using molecular dynamics simulations, we investigate systematically the water permeation properties across the single-walled carbon nanotube (SWCNT) in the presence of the terahertz electric field (TEF). With the TEF normal to the nanotube,…
We report on the investigation of an approach for modelling light transmission through systems consisting of several jointed optical fibres, in which the analytical modelling of the waveguides was replaced by Finite Element Modelling (FEM)…
We discuss the problem of the optimal design of a micro-tubular fuel cell applying an inverse homogenization technique. Fuel cells are extremely clean and efficient electrochemical power generation devices, made up of a…
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…
Computational modeling of titanium dioxide nanoparticles of realistic size is extremely relevant for the direct comparison with experiments but it is also a rather demanding task. We have recently worked on a multistep/scale procedure to…
In this letter, we demonstrate a strong dependence of the electrostatic deformation of doubly-clamped single-walled carbon nanotubes on both the field strength and the tube length, using molecular simulations. Metallic nanotubes are found…