Related papers: Molecular Dynamics Simulations Study on Ultrathin …
We present a comprehensive computational study of the electronic, thermal, and thermoelectric (TE) properties of gallium nitride nanowires (NWs) over a wide range of thicknesses (3--9 nm), doping densities ($10^{18}$--$10^{20}$ cm$^{-3}$),…
The charge transport properties of single superconducting tin nanowires, encapsulated by multiwalled carbon nanotubes have been investigated by multi-probe measurements. The multiwalled carbon nanotube protects the tin nanowire from…
Electromagnetic waves impinging on three-dimensional helical metallic metamaterials have been shown to exhibit chiral effects of large magnitude both theoretically and in experimental realizations. Chirality here describes different…
By using molecular dynamics simulations, we study thermal conductivity of silicon nanowires (SiNWs) with different cross sectional geometries. It is found that thermal conductivity decreases monotonically with the increase of…
The temperature dependence of mechanical properties of steel nanowires with varying carbon content was studied using molecular dynamics simulations. Four interatomic potentials were assessed, with the Modified Embedded Atom Method (MEAM)…
Conformations of a single-component bottle-brush polymer with a fully flexible backbone under poor solvent conditions are studied by molecular-dynamics simulations, using a coarse-grained bead-spring model with side chains of up to N=40…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
In order to detect the effect of the surface charge discreteness on the properties at the solid-liquid interface, molecular dynamics simulation model taking consideration of the vibration of wall atoms was used to investigate the ion and…
The structural evolution and dynamics of silver nanodrops Ag${}_{2896}$ (4.4 nm in diameter) during rapid cooling conditions has been studied by means of molecular dynamics simulations and electronic density of state calculations. The…
A series of coarse-grained models have been developed for the study of the molecular dynamics of RNA nanostructures. The models in the series have one to three beads per nucleotide and include different amounts of detailed structural…
Many applications of molecular layers deposited on metal surfaces, ranging from single-atom catalysis to on-surface magnetochemistry and biosensing, rely on the use of thermal cycles to regenerate the pristine properties of the system.…
There has been renewed interest in the use of magnetic nanoparticles to convert high frequency electromagnetic energy into heat. During the last decade, numerous examples in the field of catalysis, lightweight thermoplastic composites for…
The issue of ice accumulation at low-temperature circumstances causes multiple problems and serious damages in many civil infrastructures which substantially influence human daily life. However, despite the significant consideration in…
The vibrational density of states of silicon nanoparticles in the range from 2.3 to 10.3 nm is studied with the help of molecular-dynamics simulations. From these simulations the vibrational density of states and frequencies of bulk-like…
The magnetic properties of Co (<D>=15 nm, <L>=130nm) nanowires are reported. In oxidized wires, we measure large exchange bias fields of the order of 0.1 T below T ~ 100 K. The onset of the exchange bias, between the ferromagnetic core and…
Anisotropic core-shell model of a nano-grained polycrystal, proposed recently for nanocrystalline copper, is applied to estimate elastic effective properties for a set of crystals of cubic symmetry. Materials selected for analysis differ in…
Mechanical resonators based on a single carbon nanotube are exceptional sensors of mass and force. The force sensitivity in these ultra-light resonators is often limited by the noise in the detection of the vibrations. Here, we report on an…
The realization of semiconductor structures with stable excitons at room temperature is crucial for the development of excitonics and polaritonics. Quantum confinement has commonly been employed for enhancing excitonic effects in…
The discovery of nanostructures and the development of growth and fabrication techniques of one- and two-dimensional materials provide the possibility to probe experimentally heat transport in low-dimensional systems. Nevertheless measuring…
We review a molecular dynamics method for nucleon many-body systems called the quantum molecular dynamics (QMD) and our studies using this method. These studies address the structure and the dynamics of nuclear matter relevant to the…