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A theory of nucleus-nucleus collisions has been developed for kinetic energies substantially in excess of the binding energy. The very high pressure produced in the compound system as a result of the fusion of the two colliding nuclei is…
The molecular dynamics method, based on an empirical potential energy surface, was used to study the effect of catalyst particle size on the growth mechanism and structure of single-walled carbon nanotubes (SWNTs). The temperature for…
In layered materials, a common mode of deformation involves buckling of the layers under tensile deformation in the direction perpendicular to the layers. The instability mechanism, which operates in elastic materials from geological to…
The effects of neutron irradiation on materials are often interpreted in terms of atomic recoils, initiated by neutron impacts and producing crystal lattice defects. In addition, there is a remarkable two-step process, strongly pronounced…
The rheology and molecular structure of a model bitumen (Cooee bitumen) under shear are investigated in the non-Newtonian regime using non-equilibrium molecular dynamics simulations. The shear viscosity, normal stress differences and…
A novel algorithm has been proposed for simulating thermal decomposition of atomic clusters at such low temperatures that the corresponding lifetimes are macroscopic and, hence, standard molecular dynamics algorithms are inapplicable. The…
Regions of energy localization referred to as hotspots are known to govern shock initiation and the run-to-detonation in energetic materials. Mounting computational evidence points to accelerated chemistry in hotspots from large…
We systematically analyze total reaction cross sections of carbon isotopes with N=6--16 on a $^{12}$C target for wide range of incident energy. The intrinsic structure of the carbon isotope is described by a Slater determinant generated…
The NO cycle takes place in the deepest layer of a H-burning core or shell, when the temperature exceeds T {\simeq} 30 {\cdot} 106 K. The O depletion observed in some globular cluster giant stars, always associated with a Na enhancement,…
Recent radio astronomical observations have revealed that HC$_{5}$N, the second shortest cyanopolyyne (HC$_{2n+1}$N), is abundant around some massive young stellar objects (MYSOs), which is not predicted by classical carbon-chain chemistry.…
We present a multi-scale formalism that accounts for the formation of nano-scale bubbles/cavities owing to a burst of water molecules after the passage of high energy charged particles that leads to the formation of hot non-ionizing…
Density-functional tight-binding and classical molecular dynamics simulations are used to investigate the structural deformations and melting of planar carbon nano-clusters $C_{N}$ with N=2-55. The minimum energy configurations for…
The dynamical cluster-decay model (DCM) is developed further for the decay of hot and rotating compound nuclei (CN) formed in light heavy-ion reactions. The model is worked out in terms of only one parameter, namely the neck-length…
Carbon nanotubes can serve as one-dimensional nanoreactors for the in-tube synthesis of various nanostructures. Experimental observations have shown that chains, inner tubes, or nanoribbons can grow by the thermal decomposition of…
Using the catalytic CO oxidation at RuO2(110) as a showcase, we employ first-principles kinetic Monte Carlo simulations to illustrate the intricate effects on temperature programmed reaction spectroscopy data brought about by the mere…
We have developed a method to simulate behavior of nanoporous materials in a molecular dynamics code. The nanoporous solid is produced via a spinodal decomposition of a material brought from a supercritical fluid into the two phase…
Surface nanobubbles are stable gaseous phases in liquids that form on solid substrates. While their existence has been confirmed, there are many open questions related to their formation and dissolution processes along with their structures…
Multi-nucleon transfer in $^{86}$Kr+$^{64}$Ni at an incident energy of 25 MeV/nucleon is for the first time investigated with a microscopic dynamics model: improved quantum molecular dynamics (ImQMD) model. The measured isotope…
The precise regulation of chemical decompositions in energetic materials, whether towards rapid ignition or stable endurance, requires atomic-scale principles governing reactivity, which remain elusive yet. Herein, we resolve this challenge…
The physical mechanism of nuclear reactions at low energies caused by spatial extension of electron is considered. Nuclear reactions of this type represent intra-electronic processes, more precisely, the processes occurring inside the area…