Related papers: Quantum and classical dynamics of methane scatteri…
We report on the observation of coherent molecular vibrations launched by the breaking of a molecular bond. The methyl radical, which is produced by $267\,\mathrm{nm}$ photodissociation of methyl iodide, is excited to high levels in its…
Understanding transition metal atoms' intercalation and diffusion behavior in two-dimensional (2D) materials is essential for advancing their potential in spintronics and other emerging technologies. In this study, we used density…
Recently, methanol was identified as a sensitive target system to probe variations of the proton-to-electron mass ratio $\mu$ [Jansen \emph{et al.} Phys. Rev. Lett. \textbf{106}, 100801 (2011)]. The high sensitivity of methanol originates…
Aiming towards materials design for methane activation, we study temperature ($T$), pressure ($p$) dependence of the composition, structure, and stability of metal oxide clusters in a reactive atmosphere using a prototypical model catalyst…
We present the quantum master equation describing the coherent and incoherent dynamics of a rapidly rotating molecule in presence of a thermal background gas. The master equation relates the rate of rotational alignment decay and…
${}^3$He beam spin-echo experiments have been used to study surface morphology, molecular and atomic surface diffusion, phonon dispersions, phason dispersions and phase transitions of ionic liquids. However, the interactions between…
We reveal the hydrogen isotope effect of three chemical reactions, i.e, the reflection, the absorption and the penetration ratios, by classical molecular dynamics simulation with a modified Brenner's reactive empirical bond order (REBO)…
The charge transfer reaction Ar+ + N2 --> Ar + N2+ has been investigated in a crossed beam experiment in combination with three-dimensional velocity map imaging. Angular differential state-to-state cross sections were determined as a…
Nonadiabatic effects that arise from the concerted motion of electrons and atoms at comparable energy and time scales are omnipresent in thermal and light-driven chemistry at metal surfaces. Excited (hot) electrons can measurably affect…
We consider the stationary state of a fluid comprised of inelastic hard spheres or disks under the influence of a random, momentum-conserving external force. Starting from the microscopic description of the dynamics, we derive a nonlinear…
The differential cross sections for low-energy muonic hydrogen atom scattering from hydrogenic molecules are directly expressed by the corresponding amplitudes for muonic atom scattering from hydrogen-isotope nuclei. The energy and angular…
In this study, the thermochemical state during turbulent flame-wall interaction of a stoichiometric methane-air flame is investigated using a fully resolved simulation with detailed chemistry. The turbulent side-wall quenching flame shows…
Kinetic Monte-Carlo simulation is applied to study the partial oxidation of methane over a nickel catalyst. Based on the Langmuir-Hinshelwood mechanism, the kinetic behavior of this reaction is analyzed and the results are compared with…
One of the most important parameters in a collision is the 'miss distance' or impact parameter, which in quantum mechanics is described by quantized partial waves. Usually, the collision outcome is the result of unavoidable averaging over…
Ab initio molecular dynamics calculations of deuterium desorbing from Si(100) have been performed in order to monitor the energy redistribution among the various D$_2$ and silicon degrees of freedom during the desorption process. The…
In this study, a radial analytical model for methane hydrate dissociation upon thermal stimulation in porous media considering the effect of wellbore structure has been developed. The analytical approach is based on a similarity solution…
The attenuation and quenching of H$_2$/O$_2$ detonations transmitted across a column of cylinders were studied experimentally and analytically at sub-atmospheric pressures. Two distinct transmission regimes were observed: successful…
This study deals with the understanding of hydrogen atom scattering from graphene, a process critical for exploring C-H bond formation and energy transfer during the atom surface collision. In our previous work (J.Chem.Phys \textbf{159},…
Electronic friction and the ensuing nonadiabatic energy loss play an important role in chemical reaction dynamics at metal surfaces. Using molecular dynamics with electronic friction evaluated on-the-fly from Density Functional Theory, we…
Cross sections have been computed for rotational transitions of H2, induced by collisions with H atoms, using a recent H - H2 potential calculated by Mielke et al. [1]. These results are compared with those obtained with earlier potentials.…