Related papers: Rotation and dissociation dynamics of a single O2 …
The spatio-temporal dynamics of separation bubbles induced to form in a fully-developed turbulent boundary layer (with Reynolds number based on momentum thickness of the boundary layer of 490) over a flat plate are studied via direct…
Since its development, Stokesian Dynamics has been a leading approach for the dynamic simulation of suspensions of particles at arbitrary concentrations with full hydrodynamic interactions. Although originally developed for the simulation…
We report on scanning tunneling microscopy (STM) topographs of individual metal phthalocyanines (MPc) on a thin salt (NaCl) film on a gold substrate, at tunneling energies within the molecule's electronic transport gap. Theoretical models…
The results of DFT GGA calculations on oxygen molecules adsorbed upon the (001) surface of uranium mononitride (UN) are presented and discussed. We demonstrate that O2 molecules oriented parallel to the substrate can dissociate either (i)…
Torque is ubiquitous in many molecular systems, including collisions, chemical reactions, vibrations, electronic excitations and especially rotor molecules. We present a straightforward theoretical method based on forces acting on atoms and…
An approach to correlated dynamics of quantum nuclei and electrons both in dynamical interaction with external environments is presented. This stochastic quantum molecular dynamics rests on a theorem that establishes a one-to-one…
Inelastic tunneling through magnetically anisotropic molecules is studied theoretically in the presence of a strong magnetic field. Since the molecular orientation is not well controlled in tunneling experiments, we consider arbitrary…
We use state- and time-resolved coherent Raman spectroscopy to study the rotational dynamics of oxygen molecules in ultra-high rotational states. While it is possible to reach rotational quantum numbers up to $N \approx 50$ by increasing…
Simulations can help unravel the complicated ways in which molecular structure determines function. Here, we use molecular simulations to show how slight alterations of a molecular motor's structure can cause the motor's typical dynamical…
We study here the curious particle dynamics resulting from electro-osmotic flow around a microchannel junction corner whose dielectric walls are weakly polarizable. The hydrodynamic velocity field is obtained via superposition of a linear…
We continue our study of chaotic mixing and transport of passive particles in a simple model of a meandering jet flow [Prants, et al, Chaos {\bf 16}, 033117 (2006)]. In the present paper we study and explain phenomenologically a connection…
In models of Pt 111 and Pt 100 surfaces in water, motions of molecules in the first hydration layer are spatially and temporally correlated. To interpret these collective motions, we apply quantitative measures of dynamic heterogeneity that…
By numerical integration, we study the relaxation dynamics of degenerate harmonic oscillator modes dispersively coupled to particle positions. Depending on whether the effective inertial potential induced by the oscillators keep the…
We consider the ordered and disordered dynamics for monolayers of rolling self-interacting particles with an offset center of mass and a non-isotropic inertia tensor. The rolling constraint is considered as a simplified model of a very…
Particles whose shapes couple translation to rotation display a rich array of behaviors as they sediment at low Reynolds number. We introduce a unifying perspective in which the possible dynamical regimes and bifurcations between them can…
Inertial particles are often observed to be trapped, temporarily or permanently, by recirculation cells which are ubiquitous in natural or industrial flows. In the limit of small particle inertia, determining the conditions of trapping is a…
A practical method for finding free energy barriers for transitions in high-dimensional classical and quantum systems is presented and used to calculate the dissociative sticking probability of H2 on a metal surface within transition state…
The cloud of cold atoms obtained from a magneto-optical trap is known to exhibit two types of instabilities in the regime of high atomic densities: stochastic instabilities and deterministic instabilities. In the present paper, the…
Theory of granular dissipative gas is discussed based on Boltzmann's equation and in view of recent experimental results in micro-gravity during few CNES and ESA campaigns [9,11]. It is recalled that the Boltzmann's distribution is a steady…
Field evaporation in atom probe tomography (APT) includes known processes related to surface migration of atoms, such as the so-called roll-up mechanism. They lead to trajectory aberrations and artefacts on the detector. These processes are…