Related papers: Rotation and dissociation dynamics of a single O2 …
We report calculations of the dissociative adsorption of H_2 at Pd (100) covered with 1/4 monolayer of sulfur using quantum dynamics as well as molecular dynamics and taking all six degrees of freedom of the two H atoms fully into account.…
The dissociation of hydrogen molecules on the \gamma-U(100) surface is systematically studied with the density functional theory method. Through potential energy surface calculations, we find that hydrogen molecules can dissociate without…
Turbulent suspensions of heavy particles in incompressible flows have gained much attention in recent years. A large amount of work focused on the impact that the inertia and the dissipative dynamics of the particles have on their dynamical…
Particle resuspension is a ubiquitous phenomenon with pivotal relevance in numerous natural and industrial contexts. In this study, we present findings on the resuspension of individual micro-sized particles, captured through high-speed…
The orientational dynamics of weakly inertial axisymmetric particles in a steady flow is investigated. We derive an asymptotic equation of motion for the unit axial vector along the particle symmetry axis, valid for small Stokes number St,…
Only a few weakly-bound complexes containing the O2 molecule have been characterized by high resolution spectroscopy, no doubt due to the complications added by the oxygen molecule's unpaired electron spin. Here we report an extensive…
We present detailed angle-dependent single crystal electron paramagnetic resonance (EPR) data for field rotations in the hard plane of the S=10 single molecule magnet Mn12-acetate. A clear four-fold variation in the resonance positions may…
Exponential and power law temperature dependences are widely used to fit experimental data of magnetic relaxation time in single molecular magnets. We derived a theory to show how these rules arise from the underling relaxation mechanisms…
We perform molecular-dynamics simulations of a molecular system in supercooled states for different values of inertia parameters to provide evidence that the long-time dynamics depends only on the equilibrium structure. This observation is…
Here we study a driven lattice gas model for microtubule depolymerizing molecular motors, where traffic jams of motors induce stochastic switching between microtubule growth and shrinkage. We term this phenomenon \enquote{traffic dynamic…
The oxygen and silicon dynamics in silica is compared via computer simulations. In agreement with experimental data and previous simulations a decoupling of oxygen and silicon dynamics is observed upon cooling. The origin of this decoupling…
Basic problems for the construction of a scenario for the Life are discussed. To study the problems in terms of dynamical systems theory, a scheme of intra-inter dynamics is presented. It consists of internal dynamics of a unit, interaction…
We excite diatomic oxygen and nitrogen to high rotational states with an optical centrifuge and study their dynamics in external magnetic field. Ion imaging is employed to directly visualize, and follow in time, the rotation plane of…
We performed high-dimensional quantum dynamical calculations of the dissociative adsorption and associative desorption of hydrogen on Cu(111). The potential energy surface (PES) is obtained from density functional theory calculations. Two…
Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects causing the breakdown of the…
We explore theoretically the complex dynamics and emergent behaviors of spinning spheres immersed in viscous fluid. The particles are coupled to each-other via the fluid in which they are suspended: each particle disturbs the surrounding…
We present a first principles molecular dynamics approach that is based on time-reversible ex- tended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field…
We show the existence of internal stochastic resonance in a microscopic stochastic model for the oscillating CO oxidation on single crystal surfaces. This stochastic resonance arises directly from the elementary reaction steps of the system…
Small heavy particles in a fluid flow respond to the flow on a time-scale proportional to their inertia, or Stokes number St. Their behaviour is thought to be gradually modified as St increases. We show, in the steady spatially-periodic…
Structural, dynamical, bonding, and electronic properties of water molecules around a soluted methane molecule are studied from first principles. The results are compatible with experiments and qualitatively support the conclusions of…