Related papers: Full Quantum dynamics study for H atom scattering …
When hadrons scatter at high energies, strong color fields, whose dynamics is described by quantum chromodynamics (QCD), are generated at the interaction point. If one represents these fields in terms of partons (quarks and gluons), the…
We present results of wavepacket simulations of scattering of an oriented methane molecule from a flat surface including all nine internal vibrations. At a translational energy up to 96 kJ/mol we find that the scattering is almost…
To describe the grazing scattering of keV atoms at surface, a new quantum binary collision model have been proposed where the dynamical properties of the surface atoms are considered via the wave-function of the local Debye harmonic…
Clathrate hydrates hold considerable promise as safe and economical materials for hydrogen storage. Here we present a quantum mechanical study of H$_2$ and D$_2$ diffusion through a hexagonal face shared by two large cages of clathrate…
In this work, we investigate dispersion interactions in a selection of atomic, molecular, and molecule-surface systems, comparing high-level correlated methods with empirically-corrected density functional theory (DFT). We assess the…
The desorption of excited rubidium (Rb) atoms off the surface of helium (He) nanodroplets is studied in detail using femtosecond time-resolved photoion and photoelectron imaging spectroscopy in combination with quantum wave packet…
Experiments [1] have shown that auto-kirigami structures can grow on the surface of graphene because the graphene-graphene adhesion energy is greater than the graphene-substrate interaction. In this work molecular dynamics (MD) simulations…
In this work, we demonstrate a new system for the examination of gas interactions with surfaces via Atom Probe Tomography. This system provides the capability to examine the surface and subsurface interactions of gases with a wide range of…
Aims. This work presents a new hydrodynamical algorithm to study astrophysical detonations. A prime motivation of this development is the description of a carbon detonation in conditions relevant to superbursts, which are thought to result…
Driven by the growing demand in the energy, medical, and industrial sectors, we investigate a hydrogen isotope separation technique that offers both a high separation factor and economic feasibility. Our findings reveal that filtering…
Quantum simulation is a prominent application of quantum computers. While there is extensive previous work on simulating finite-dimensional systems, less is known about quantum algorithms for real-space dynamics. We conduct a systematic…
We employ molecular dynamic simulations to study the reduction process of graphene-oxide (GO) in a chemically active environment enriched with hydrogen. We examine the concentration and pressure of hydrogen gas as a function of temperature…
By molecular dynamics simulation, the chemical vapor deposition of amorphous carbon onto graphite and diamond surfaces was studied. In particular, we investigated the effect of source H/C ratio, which is the ratio of the number of hydrogen…
Multichannel quantum defect theory (MQDT) has been widely applied to resonant and non-resonant scattering in a variety of atomic collision processes. In recent years, the method has been applied to cold collisions with considerable success,…
Quantum stochastic differential equations have been used to describe the dynamics of an atom interacting with the electromagnetic field via absorption/emission processes. Here, by using the full quantum stochastic Schroedinger equation…
We present an efficient method for rigorous quantum calculations of cross sections for atom-molecule reactive scattering in the presence of a dc electric field. The wavefunction of the reaction complex is expanded in an overcomplete set of…
Quantum Molecular Dynamics (QMD) calculations of central collisions between heavy nuclei are used to study fragment production and the creation of collective flow. It is shown that the final phase space distributions are compatible with the…
Quantum phenomena are relevant to the transport of light atoms and molecules through nanoporous two-dimensional (2D) membranes. Indeed, confinement provided by (sub-)nanometer pores enhances quantum effects such as tunneling and zero point…
We have performed ab-initio molecular dynamics simulations to elucidate the mechanism of the phase transition at high pressure from hexagonal graphite (HG) to hexagonal diamond (HD) or to cubic diamond (CD). The transition from HG to HD is…
The interaction between graphene and copper (111) surface have been investigated using the molecular dynamics simulations. We have shown that it is possible to fit Lennard-Jones potential leading to the correct values of the binding energy…