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We present Monte Carlo simulations of liquid-crystalline material confined to a nanoscopic slit-pore. The simulations are carried out under isothermal conditions in a specialized isostress ensemble in which N fluid molecules are exposed to…
Silicon nanowires have attracted considerable interest due to their wide-ranging applications in nanoelectromechanical systems and nanoelectronics. Molecular dynamics simulations are powerful tools for studying the mechanical properties of…
Quantum description of mulitiparticle nano-systems is studied in a hot and dense electromagnetic medium. We use renormalization techniques of quantum field theory to show that the electromagnetic properties like electric permittivity and…
We investigate the mechanical and adsorption properties of single-walled carbon nanotubes (SWCNTs) filled with greenhouse gases through Grand Canonical Monte Carlo (GCMC) and Molecular Dynamics (MD) simulations using a recently developed…
Actively tunable nanophotonic platforms that control light-matter interactions enable reconfigurable optical systems and programmable photonic integrated circuits. Hydrostatic pressure provides a noninvasive and material-agnostic mechanism…
This paper introduces a new approach for simulating magnetic properties of nanocomposites comprising magnetic particles embedded in a non-magnetic matrix, taking into account the 3D structure of the system in which particles' positions…
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…
Developing materials that can withstand the intense environments of nuclear fusion reactors is critical in developing long-term commercial viability for energy production. Tungsten is the primary candidate as a plasma facing material due to…
We investigate the effect of pressure on the carbon dioxide (CO$_{2}$) hydrate-water interfacial free energy along its dissociation line using advanced computer simulation techniques. In previous works, we have determined the interfacial…
We have theoretically investigated electromechanical properties of freely suspended carbon nanotubes when a current is injected into the tubes using a scanning tunneling microscope. We show that a shuttle-like electromechanical instability…
Carbon nanotubes (CNTs - long tubular carbon nanostructures) belong to the best electron field emitting materials. Based on the experimentally determined electron density in the dual hot filament/DC plasma deposition system the electric…
Carbon nanoribbons (CNRs) are graphene (planar) structures with large aspect ratio. Carbon nanobelts (CNBs) are small graphene nanoribbons rolled up into spiral-like structures, i. e., carbon nanoscrolls (CNSs) with large aspect ratio. In…
A single-walled carbon nanotube presents a seamless cylindrical graphene surface and is thus an ideal adsorption substrate for investigating the physics of atoms and molecules in two dimensions and approaching the one-dimensional limit.…
Vacuum breakdowns in particle accelerators and other devices operating at high electric fields is a common problem in the operation of these devices. It has been proposed that the onset of vacuum breakdowns is associated with appearance of…
Electron properties of Carbon nanotubes in a transverse magnetic field are studied using a model of a massless Dirac particle on a cylinder. The problem possesses supersymmetry which protects low energy states and ensures stability of the…
Nanoelectromechanical systems (NEMs) hold promise for a number of scientific and technological applications. In particular, NEMs oscillators have been proposed for use in ultrasensitive mass detection, radio-frequency signal processing, and…
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…
In this work we are interested to studying the Kondo effect present in a system with a $T$-shape ligation between a single-wall carbon nanotube (SWNT) and a magnetic impurity. The system has been studied under hydrostatic pressure and it…
The long-timescale behavior of adsorbed carbon monoxide on the surface of amorphous water ice is studied under dense cloud conditions by means of off-lattice, on-the-fly, kinetic Monte Carlo simula- tions. It is found that the CO mobility…
The self-assembly mechanism of one-end-open carbon nanotubes (CNTs) suspended in an aqueous solution was studied by molecular dynamics simulations. It was shown that two one-end-open CNTs with different diameters can coaxially self-assemble…