Related papers: Predicting the chemical stability of monatomic cha…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…
Aims: Accretion rates in low-mass protostars can be highly variable in time. Each accretion burst is accompanied by a temporary increase in luminosity, heating up the circumstellar envelope and altering the chemical composition of the gas…
Chemical kinetics plays an important role in governing the thermal evolution in reactive flows problems. The possible interactions between chemical species increase drastically with the number of species considered in the system. Various…
We develop a one-dimensional mathematical model for the loading process of hydrogen in a metal hydride tank. The model describes the evolution of the density and pressure of the hydrogen gas, the temperature of the tank, the averaged…
We present an embedding technique for metallic systems that makes it possible to model energy dissipation into substrate phonons during surface chemical reactions from first principles. The separation of chemical and elastic contributions…
Many processes in biology, from the regulation of gene expression in bacteria to memory in the brain, involve switches constructed from networks of biochemical reactions. Crucial molecules are present in small numbers, raising questions…
Growing evidence has indicated that the global composition distribution plays an indisputable role in interpreting observational data. 3D general circulation models (GCMs) with a reliable treatment of chemistry and clouds are particularly…
We present here a theoretical method to determine the phononic contribution to the thermal conductance of nanoscale systems in the phase-coherent regime. Our approach makes use of classical molecular dynamics (MD) simulations to calculate…
Quantized conductance behavior of gold nano wires was studied under electrochemical potential control. We fabricated 1 nm long mono atomic wires in solution at room temperature. Electrochemical potential significantly affected the stability…
The fracture of carbon nanotubes is studied by atomistic simulations. The fracture behavior is found to be almost independent of the separation energy and to depend primarily on the inflection point in the interatomic potential. The rangle…
The structural evolution of laser-excited systems of gold has previously been measured through ultrafast MeV electron diffraction. However, there has been a long-standing inability of atomistic simulations to provide a consistent picture of…
We propose a new simple computational model to estimate adsorption energies of atoms and molecules to low-temperature amorphous water ice, and we present the adsorption energies of carbon (3P), nitrogen (4S), and oxygen (3P) atoms based on…
We study the coalescence of nanoscale metal clusters in an inert-gas atmosphere using constant-energy molecular dynamics. The coalescence proceeds via atomic diffusion with the release of surface energy raising the temperature. If the…
The use of pressure to obtain new materials that can be recovered under ambient conditions is a central problem in high-pressure physics. Despite decades of research, this goal has only been achieved in the laboratory for a few notable…
The electrical resistance of detonation nano-diamond powders was measured from liquid nitrogen temperature to room temperature and in relative humidity environments from around 10% to 100%. After sample exposures of several hours at 100%…
Diffusion of atoms and molecules is a key process for the chemical evolution in the star forming regions of the interstellar medium. Accurate data on the mobility of many important interstellar species is however often not available and…
We investigate theoretically the possibility for robust and fast cooling of a trapped atomic ion by transient interaction with a pre-cooled ion. The transient coupling is achieved through dynamical control of the ions' equilibrium…
Understanding the interplay between illumination and the electron distribution in metallic nanostructures is a crucial step towards developing applications such as plasmonic photo-catalysis for green fuels, nano-scale photo-detection and…
With the chemical reaction rate database UMIST95 (Millar et al. 1997) we analyze how uncertainties in rate constants of gas-phase chemical reactions influence the modelling of molecular abundances in the interstellar medium. Random…