Related papers: Reactive Molecular Dynamics Simulation of a Buckyb…
Fullerene coalescence experimentally found in fullerene-embedded single-wall nanotubes under electron-beam irradiation or heat treatment is simulated by minimizing the classical action for many atom systems. The dynamical trajectory for…
This study focuses on trying to understand the flow of argon inside carbon nanotubes. The methodology of molecular dynamics and its implementation as a tool to effectively model fluid flows inside nanocomponents is established, followed by…
Nanoconfined water plays a key role in nanofluidics, electrochemistry, and catalysis, yet its reactivity remains a matter of debate. Prior studies have reported both enhanced and suppressed water self-dissociation relative to the bulk, but…
The reactions of CO$_2$ in water under extreme pressure-temperature conditions are of great importance to the carbon storage and transport below Earth's surface, which substantially affect the carbon budget in the atmosphere. We applied ab…
The behavior of nanostructures under high strain-rate conditions has been object of interest in recent years. For instance, recent experimental investigations showed that at high velocity impacts carbon nanotubes can unzip resulting into…
The objective of the present paper is to investigate the mechanical properties of carbon nanotubes. We use classical molecular dynamics simulation in order to study the effect of external compression, bending and torsion to nanotubes. We…
The effects of circular voids on the shock sensitivity of a two-dimensional model high explosive crystal are considered. We simulate a piston impact using molecular dynamics simulations with a Reactive Empirical Bond Order (REBO) model…
An experimental overview of reactions induced by the stable, but weakly-bound nuclei 6Li, 7Li and 9Be, and by the exotic, halo nuclei 6He, 8B, 11Be and 17F on medium-mass targets, such as 58Ni, 59Co or 64Zn, is presented. Existing data on…
The granular nanoporous carbon medium, made of the cylindrical coal granules of the adsorbent of SKT 3, at an influence by the high pressures from 1MPa to 3GPa has been researched. The eight consecutive stages of the materials specific…
Carbon containing molecules in cold molecular clouds show various levels of isotopic fractionation through multiple observations. To understand such effects, we have developed a new gas-grain chemical model with updated 13C fractionation…
Biomolecular condensates form by phase separation of biological polymers and have important functions in the cell $-$ functions that are inherently connected to their physical properties. A remarkable aspect of such condensates is that…
High coercivity magnets are an important resource for renewable energy, electric vehicles and memory technologies. Most hard magnetic materials incorporate rare-earths such as neodymium and samarium, but the concerns about the environmental…
The kinetics of the reactions of nitrogen dioxide, NO$_2$, with atomic oxygen and atomic carbon in their ground triplet states ($^3$P) have been studied at room temperature and below using a supersonic flow (Laval nozzle) reactor. O($^3$P)…
Kinetics of dislocations is studied by means of computer simulation during intensive plastic deformation. The dynamical effect in the form of soliton-like wave of sharply disrupted interparticle bonds is observed. Along with it, micropores…
Ni/Al reactive multilayers are promising materials for applications requiring controlled local energy release and superior mechanical performance. This study systematically investigates the impact of compositional variations, ranging from…
Molecular clouds are the cold regions of the Milky Way where stars form. They are enriched by rather complex molecules. Many of these molecules are believed to be synthesized on the icy surfaces of the interstellar submicron-sized dust…
We study effect of cavity collapse in non-ideal explosives as a means of controlling their sensitivity. The main aim is to understand the origin of localised temperature peaks (hot spots) that play a leading order role at early ignition…
The nucleation of carbon caps on small nickel clusters is studied using a tight binding model coupled to grand canonical Monte Carlo simulations. It takes place in a well defined carbon chemical potential range, when a critical…
Under many conditions, biomolecules and nanoparticles associate by means of attractive bonds, due to hydrophobic attraction. Extracting the microscopic association or dissociation rates from experimental data is complicated by the…
Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive as compared to electronic structure calculations and allow for simulations of…