Related papers: Quantum and classical dynamics of methane scatteri…
The experimental results relevant for the understanding of the microscopic dynamics in liquid metals are reviewed, with special regards to the ones achieved in the last two decades. Inelastic Neutron Scattering played a major role since the…
We investigate the scattering of hydrogen isotopes at the W(110) surface using both classical and quantum dynamics approaches to elucidate the role of quantum effects in this system. To characterize the scattering process we focus on key…
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…
Among the different dynamical processes that take place in polymers, methyl group rotation is perhaps the simplest one, since all the relevant interactions on the methyl group can be condensed in an effective mean-field one-dimensional…
Liquid atomic metallic hydrogen is the simplest, lightest, and most abundant of all liquid metals. The role of nucleon motions or ion dynamics has been somewhat ignored in relation to the dissociative insulator-metal transition. Almost all…
Soliton dynamics in spin-textured metals generate electrical currents, which produce backaction through spin torques. We modify the Landau-Lifshitz-Gilbert equation and the corresponding solitonic equations of motion to include such…
Scattering phase shifts of a meson-meson system in staggered 3-dimensional lattice QED are computed. The main task of the simulation is to obtain a discrete set of two-body energy levels. These are extracted from a 4-point time correlation…
Two-dimensional numerical simulations with Eulerian-Lagrangian method and detailed chemical mechanism are conducted to study the methane detonation propagation across a water curtain with finite thickness. The critical length of the water…
In the current study, the influence of turbulent mixing and local reaction rates on deflagration to detonation transition (DDT) was investigated using a state-of-the-art large eddy simulation (LES) strategy. Specifically, detonation…
Transition-metal phthalocyanine molecules have attracted considerable interest in the context of spintronics device development due to their amenability to diverse bonding regimes and their intrinsic magnetism. The latter is highly…
The translational-diffusion coefficient $D_T$ and the spin-rotation contribution to the $^1$H NMR relaxation time $T_{1J}$ for methane (CH$_4$) are investigated using MD (molecular dynamics) simulations, over a wide range of densities…
Near 20.48K and in the temperature range 60--70K, anomalous behavior of thermodynamic, spectral, plastic, elastic and other properties of solid methane is observed. The anomalies in the vicinity of 20.48K are due to the phase $\alpha-\beta$…
Scattering resonances play a central role in collision processes in physics and chemistry. They help building an intuitive understanding of the collision dynamics due to the spatial localization of the scattering wavefunctions. For…
Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes of the hydrogen molecule on the Mg(0001) surface. It is found that during the dissociative adsorption process with the…
Environmental molecular beam experiments are used to examine water interactions with liquid methanol films at temperatures from 170 K to 190 K. We find that water molecules with 0.32 eV incident kinetic energy are efficiently trapped by the…
We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane…
The stretching and bending vibrations of methane are studied in the framework of a symmetry-adapted algebraic model. The model is based on the realization of the one-dimensional Morse potential in terms of a $U(2)$ algebra. For the 44…
A calculation of the inelastic scattering rate of Xe atoms on Cu(111) is presented. We focus in the regimes of low and intermediate velocities, where the energy loss is mainly associated to the excitation electron-hole pairs in the…
We propose a new model suitable for a nonequilibrium molecular dynamics (MD) simulation of electrical conductors. The model consists of classical electrons and atoms. The atoms compose a lattice vibration system. The electrons are scattered…
The influence of molecular vibrations on dissociative adsorption is studied by six-dimensional quantum dynamical calculations. For the system H_2 at Pd(100), which possesses non-activated pathways, it is shown that large vibrational effects…