Related papers: Thermal Activation of Methane by MgO$^+$: Temperat…
We present a detailed theoretical study of the rotational excitation of CH$^+$ due to reactive and nonreactive collisions involving C$^+(^2P)$, H$_2$, CH$^+$, H and free electrons. Specifically, the formation of CH$^+$ proceeds through the…
The isotope effect in the scattering of methane is studied by wavepacket simulations of oriented CH4 and CD4 molecules from a flat surface including all nine internal vibrations. At a translational energy up to 96 kJ/mol we find that the…
We have obtained effective medium theory (EMT) interatomic potential parameters suitable for studying Cu-Mg metallic glasses. We present thermodynamic and structural results from simulations of such glasses over a range of compositions. We…
The isotope effect in the melting temperature of ice Ih has been studied by free energy calculations within the path integral formulation of statistical mechanics. Free energy differences between isotopes are related to the dependence of…
The partial oxidation of methane was investigated using a self-stirred reactor under a wide range of operating conditions. The recation mechanism was determined by comparing ecperimental results with the results of simulations made using…
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…
A new database of collisional rate coefficients for transitions between the rotational states of H$_2$O collided with H$_2$ background gas is developed. The goal is to expand over the other existing databases in terms of the rotational…
The kinetics of the reactions of nitrogen dioxide, NO$_2$, with atomic oxygen and atomic carbon in their ground triplet states ($^3$P) have been studied at room temperature and below using a supersonic flow (Laval nozzle) reactor. O($^3$P)…
Methanol (CH$_{3}$OH) is a key complex organic molecule (COM) in the interstellar medium, widely used as a tracer of dense gas and hot molecular cores (HMCs). Using high-resolution ALMA observations from the ATOMS survey, we investigate the…
The effect of thermal annealing on wurtzite ZnO, terminated by two surfaces, (0 0 0 $\bar 1$) (which is oxygen-terminated) and (0 0 0 1) (which is Zn-terminated), is investigated via molecular dynamics simulation using reactive force field…
The temperature dependence of the response of a magnetic system to an applied field can be understood qualitatively by considering variations in the energy surface characterizing the system and estimated quantitatively with rate theory. In…
We explore the dependence of a wide set of properties of monohydric alcohols on temperature by using the isobaric-isothermal molecular dynamics computer simulations. Namely, methanol (MeOH), ethanol (EtOH) and 1-propanol (PrOH) alcohols are…
Melting of MgO was studied using a multicanonical ensemble method combined with a first-principles calculation. This approach has been successively performed by using a rather simple functional form for a model inter-atomic potential that…
The reaction dynamics of H$_2$COO to form linear HCOOH and dioxirane as first steps for OH-elimination is quantitatively investigated. Using a machine learned potential energy surface at the CASPT2/aug-cc-pVTZ level of theory vibrational…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
The temperature dependences of resistance, R(T), of two single-crystals La_{2}CuO_{4+\delta} samples have been studied with the aim to detect a possible change in the R(T) behavior induced by paramagnetic-antiferromagnetic (PM-AFM)…
Decomposition of methane using non-thermal plasmas is an attractive route for producing hydrogen-rich gases and valuable carbon nanomaterials. Understanding how plasma discharge modes influence methane decomposition in optimizing…
We report quantum dynamics calculations of the O + OH -> H + O2 reaction on two different representations of the electronic ground state potential energy surface (PES) using a time-independent quantum formalism based on hyperspherical…
The thermal conductivity of the methane hydrate CH4 (5.75 H2O) was measured in the interval 2-140 K using the steady-state technique. The thermal conductivity corresponding to a homogeneous substance was calculated from the measured…
Here we report the results of an experimental and theoretical study of the gas-phase reactions between O($^1$D) and H$_2$O and O($^1$D) and D$_2$O at room temperature and below. On the experimental side, the kinetics of these reactions have…