Related papers: Quantum and classical dynamics of methane scatteri…
The problem of detonation attenuation in stoichiometric methane-oxygen and its re-establishment following its interaction with obstacles was investigated using high resolution numerical simulation. The main focus was on the role of the…
Dissociation of CO$_2$ on copper surfaces, a model system for understanding the elementary steps in catalytic conversion of CO$_2$ to methanol has been extensively studied in the past. It is thought to be reasonably well-understood from…
For the first time, an experimental determination of the single-particle mean kinetic energies for 3He along the T=2.00 K isotherm in the dense liquid and in the solid hcp and bcc phases is reported. Deep Inelastic Neutron Scattering…
Six-dimensional quantum dynamical calculations of the scattering of H_2 from a Pd(100) surface using a potential energy surface derived from density-functional theory calculations are presented. Due to the corrugation and anisotropy of the…
Motivated by recent advances in the investigation of fluctuation-driven ratchets and flows in excited granular media, we have carried out experimental and simulational studies to explore the horizontal transport of granular particles in a…
We present a scattering amplitude formalism to study the tidal heating effects of nonspinning neutron stars incorporating both worldline effective field theory and relativistic stellar perturbation theory. In neutron stars, tidal heating…
Reactions on surfaces play an important role in many technological applications. Since these processes are often rather complex, one tries to understand single steps of these complicated reactions by investigating simpler system. In…
Ideal, completely coherent quantum transport calculations had predicted that superlattice MOSFETs may offer steep subthreshold swing performance below 60mV/dec to around 39mV/dec. However, the high carrier density in the superlattice source…
Non-monotonous changes in velocity autocorrelations across the transformation from molecular to atomic fluid in hydrogen under pressure are studied by ab initio molecular dynamics simulations at the temperature 2500 K. We report diffusion…
Solid-state cooling using barocaloric materials is a promising avenue for eco-friendly, inexpensive and highly efficient cooling. To design barocaloric compounds ready for deployment, it is essential to understand their thermodynamic…
Cold molecules are important for many applications, from fundamental precision measurements, quantum information processing, quantum-controlled chemistry, to understanding the cold interstellar medium. Molecular ions are known to be cooled…
Exploring heavy vector mesons of the $ J / \psi$ and $ \Upsilon ( 1 S )$ is crucial for understanding the quark gluon plasma (QGP) formed in heavy ion collisions. The influences of rotational effect on the properties of the $ J / \psi$ and…
Peculiarities of the intermolecular rovibrational quantum dynamics of the methane-argon complex are studied using a new, ab initio potential energy surface [Y. N. Kalugina, S. E. Lokshtanov, V. N. Cherepanov, and A. A. Vigasin, J. Chem.…
Methane autothermal reforming has been studied using comprehensive, detailed microkinetic mechanisms, and a hierarchically reduced rate expression has been derived without apriori assumptions. The microkinetic mechanism is adapted from…
Rates of conversions of molecular internal energy to and from kinetic energy by means of molecular collision allows to compute collisional line shapes and transport properties of gases. Knowledge of ro-vibrational quenching rates is…
Within a 2-D scattering model, we investigate the vibrational relaxation of an idealized molecule colliding with a metal surface. Two perturbative nonadiabatic dynamics schemes are compared: $(i)$ electronic friction (EF) and $(ii)$…
Due to the improvement of computer power and the development of efficient algorithms it is now possible to combine high-dimensional quantum dynamical calculations of the dissociative adsorption of molecular beams with reliable ab-initio…
We show that two-particle interferences can be used to probe the nuclear motion in a doubly-excited hydrogen molecule. The dissociation of molecular hydrogen by electron impact involves several decay channels, associated to different…
We study the elementary processes behind one of the pioneering works on STM controlled reactions of single molecules [Stipe et al., Phys. Rev. Lett. 81, 1263 (1998)]. Using the Keldysh-Green function approach for the vibrational generation…
We investigate the fragmentation dynamics of methane dication (CH$_4^{2+}$) produced in collisions with 50-MeV C$^{6+}$ ions using the COLTRIMS technique. The method provides complete three-dimensional momentum vectors of the charged…