Related papers: Reactive Molecular Dynamics Simulation of a Buckyb…
Bubble chambers and droplet detectors used in dosimetry and dark matter particle search experiments use a superheated metastable liquid in which nuclear recoils trigger bubble nucleation. This process is described by the classical heat…
Molecular dynamics simulations have been performed to understand the influence of temperature on the tensile deformation and fracture behavior of $<$111$>$ BCC Fe nanowires. The simulations have been carried out at different temperatures in…
Buckminsterfullerene, C$_{60}$, has not only a beautiful truncated icosahedral (soccerball) shape, but simple H\"uckel calculations predict a three-fold degenerate lowest unoccupied molecular orbital (LUMO) which can accomodate up to six…
One monolayer of C60 on one monolayer of hexagonal boron nitride on nickel is investigated by photoemission. Between 150 and 250 K the work function decreases and the binding energy of the highest occupied molecular orbital (HOMO) increases…
Understanding the mechanisms of explosions is important for minimizing devastating hazards. Due to the complexity of real chemistry, a single-step reaction mechanism is usually used for theoretical and numerical studies. The purpose of this…
Vulcanian explosive eruption, which is a nonlinear and nonequilibrium abrupt dynamics of magma-gas mixture, is modeled by a two-component Lennard-Jones particle system. Molecular-dynamics simulation of a shock-tube experiment gives…
This study comprehensively characterizes, with suggested applications, a novel two-dimensional carbon allotrope, C$_{16}$, using Density Functional Theory and machine learning-based molecular dynamics. This nanomaterial is derived from…
Vapor pressure grows rapidly above the boiling temperature, and past the critical point liquid droplets disintegrate. Our atomistic simulations show that this sequence of events is reversed inside carbon nanotubes (CNT). Droplets…
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 present a quantization of the hydrodynamic model to describe the excitation of plasmons in a single-walled carbon nanotube by a fast point charge moving near its surface at an arbitrary angle of incidence. Using a two-dimensional…
Every time a chemical reaction occurs, an energy exchange between reactants and environment exists, which is defined as the enthalpy of the reaction. In the last decades, research has resulted in an increasing number of devices at the…
At the nano-scale, surface phenomena such as attractive VdW forces strongly dominate; explosions may well be thought impossible. We confirm nano explosions that are important for a fractal (hierarchical, scale invariant) pore structure,…
The first order phase transition of a water cluster confined in a dynamic single-walled carbon nanotube is investigated using a classical molecular dynamics (MD) method. The formation of ice-nanotube is monitored through the structure…
Iron, cobalt and nickel nanoparticles, grown in the gas phase, are known to arrange in chains and bracelet-like rings due to the long-range dipolar interaction between the ferromagnetic (or super-paramagnetic) particles. We investigate the…
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…
Nanoporous metals or nanofoams are a promising material class that is considered for sensing, actuation, and catalysis. To date, they mostly based on simple noble metals such as nanoporous gold, which exhibit peculiar stress-strain response…
Thermal bombs are a widely used method to artificially trigger explosions of core-collapse supernovae (CCSNe) to determine their nucleosynthesis or ejecta and remnant properties. Recently, their use in spherically symmetric (1D)…
The interactions of charged particles with carbon nanotubes may excite electromagnetic modes in the electron gas produced in the cylindrical graphene shell constituting the nanotube wall. This wake effect has recently been proposed as a…
Based on the analysis of the data on the behavior of electric conductivity at the detonation of condensed high explosives (HEs) with the composition CHNO and the carbon mass fraction higher than 0.1, the conclusion was made of the presence…
An extension of the model described in a previous work of Maillet, Soulard and Stoltz based on a Dissipative Particule Dynamics is presented and applied to liquid nitromethane. Large scale non-equilibrium simulations of reacting…