Related papers: Thermal Activation of Methane by MgO$^+$: Temperat…
New experimental data are collected for methyl-cyclohexane (MCH) autoignition in a heated rapid compression machine (RCM). Three mixtures of MCH/O2/N2/Ar at equivalence ratios of $\phi$=0.5, 1.0, and 1.5 are studied and the ignition delays…
39 detailed mechanisms for combustion of hydrogen, carbon monoxide and methanol are investigated using ReactionKinetics, a Mathematica based package. The obtained results in most cases do not depend on the choice of reaction rate…
Molecular dynamics simulations are utilized to study the microwave heating of methane hydrate by the five-body rotation coordinate system with the TIP5P-Ewald model. The structure I of methane hydrate is constructed, and the ice and free…
We report the temperature, pressure and composition dependence of some basic properties of model liquid water-methanol mixtures. For this purpose the isobaric-isothermal molecular dynamics computer simulations are employed. Our principal…
The turn-over frequency of the catalytic oxidation of CO at RuO2(110) was calculated as function of temperature and partial pressures using ab initio statistical mechanics. The underlying energetics of the gas-phase molecules, dissociation,…
The development of ammonia-methane (NH3-CH4) combustion as a hydrogen-carrier energy source faces major challenges such as significant NOx emissions, hindering its practical implementation. This paper examines how ethanol (C2H6O) and…
Methane is one of the simplest stable molecules that is both abundant and widely distributed across space. It is thought to have partial origin from interstellar molecular clouds, which are near the beginning of the star formation cycle.…
Understanding the mechanisms of explosions is important for minimizing devastating hazards. Due to the complexity of real chemistry, a single-step reaction mechanism is usually used for theoretical and numerical studies. The purpose of this…
The 2.45 GHz plasma torch CO$_2\to$ CO + $\frac12$O$_2$ conversion experiment [F A D"Isa et al. Plasma Sources Sci. Technol., vol. 29 (2020) 105009] has been compared with thermo-chemical calculations. The 1.5D model of the…
Methane (CH4) pyrolysis is a promising route to co-produce hydrogen (H2) and carbon black (CB) while avoiding emissions associated with steam-methane reforming and furnace black processes. Model development of pyrolytic CB synthesis…
Phase transitions of small isolated systems are signaled by the shape of the caloric equation of state e^*(T), the relationship between the excitation energy per nucleon e^* and temperature. In this work we compare the experimentally…
Synthesizing new metal-organic frameworks (MOFs) is a challenging task, as the size, morphology, polymorph and type and number of defects present on the synthesis product may depend on many variables, including temperature, solvent,…
The use of the osmotic thermodynamic model, combined with a series of methane and carbon dioxide gas adsorption experiments at various temperatures, has allowed shedding some new light on the fascinating phase behavior of flexible…
This work aimed to mathematically model the glass transition temperature (Tg), one of the most important parameters regarding the behavior of slag, responsible for the sudden change in thermomechanical properties of non-crystalline…
To gain insight into the dynamics of the CN + C2H6 gas-phase reaction, quasi-classical trajectory (QCT) calculations were performed on a full-dimensional analytical potential energy surface. This reaction presents very high exothermicity,…
Using the ab initio computed Potential Energy Surface (PES) for the electronic interaction of the MgH$^+$ ($^1\Sigma$) ion with the He($^1$S) atom, we calculate the relevant state-changing rotationally inelastic collision cross sections…
Methanol (CH$_3$OH) is found to be abundant and widespread towards the Central Molecular Zone, the inner few hundred parsecs of our Galaxy. Its origin is, however, not fully understood. It was proposed that the high cosmic ray ionisation…
Interstellar complex organic molecules (COMs) are commonly observed during star formation, and are proposed to form through radical chemistry in icy grain mantles. Reactions between ions and neutral molecules in ices may provide an…
This work explores the role of oxygen in industrial methane oxidation. Oxygen, a well-known oxidizing agent, drives CH$_4$ conversion to CO$_2$ and H$_2$O. We report how oxygen influences oxidation on single Pd and PdO clusters supported on…
Lattice dynamics and molecular dynamics studies of the oxides UO2 and Li2O in their normal as well as superionic phase are reported. Lattice dynamics calculations have been carried out using a shell model in the quasiharmonic approximation.…