Related papers: Modified Marrone-Treanor model: parameterization a…
We present a modified Marrone-Treanor model for dissociation with rate parameters derived exclusively from quasiclassical trajectory calculations on ab initio potential energy surfaces. Analysis of the trajectory dataset for reactant O2 and…
This study aims to reveal the important role and the respective rate rules of H atom abstractions by NO2 for better understanding NOX hydrocarbon interactions. To this end, H atom abstractions from C2 to C5 alkanes and alkenes 15 species by…
This work presents a detailed investigation of the energy transfer and dissociation mechanisms in $\text{N}_2(\text{X}^1\Sigma_g^+)$+$\text{O}({}^3\text{P})$ and $\text{NO}(\text{X}^2\Pi)$+$\text{N}({}^4\text{S})$ systems using…
The reaction N(4S) + NO -> O(3P) + N2 plays a pivotal role in the conversion of atomic to molecular nitrogen in dense interstellar clouds and in the atmosphere. Here we report a joint experimental and computational investigation of the N +…
Molecular dynamics calculations of inelastic collisions of atomic oxygen with molecular nitrogen are known to show orders of magnitude discrepancies with experimental results in the range from room temperature to many thousands of degrees…
An adequate understanding of NOx interacting chemistry is a prerequisite for a smoother transition to carbon lean and carbon free fuels such as ammonia and hydrogen. In this regard, this study presents a comprehensive study on the H atom…
We have used a combination of density functional theory (DFT) and kinetic Monte Carlo (KMC) simulations to calculate the reaction rates for the selective oxidation of ammonia on RuO2(110). We find that the overall energy barrier for NH3 + O…
We present the first experimental determination of room-temperature N2 pressure broadening, speed dependent broadening, and pressure shift coefficients of the three lowest rotational lines of HCN. The experimental results served to assess…
A time-dependent multi-temperature quenching model at atmospheric pressure, incorporating chemical and vibrational kinetics, is introduced. The model provides insights into the pathways of NOx formation and destruction in the downstream…
This work constructs a rovibrational state-to-state model for the $\text{O}_2$+$\text{O}_2$ system leveraging high-fidelity potential energy surfaces and quasi-classical trajectory calculations. The model is used to investigate internal…
A Bayesian multiple change-point model is proposed to analyse violations of air quality standards by pollutants such as nitrogen oxides (NO2 and NO) and carbon monoxide (CO). The model is built on the assumption that the occurrence of…
Ammonia is a promising zero-carbon fuel for industrial and transport applications, but its combustion is hindered by flame instabilities, incomplete oxidation, and the formation of nitrogen oxides. Accurate and detailed kinetic models are…
We study thermodynamics of nuclear matter in a two-flavored parity doublet model within the mean field approximation. Parameters of the model are chosen to reproduce correctly the properties of the nuclear ground state. The model predicts…
We present in this paper the main structural features and enthalpy details for the energy profiles of the title reactions, both for the exothermic (forward) path to NH$_{3}$ formation and for the endothermic (reverse) reaction to…
Recent neutrino-nucleus cross-section measurements of observables characterising kinematic imbalance from the T2K, MicroBooNE and MINERvA experiments are used to benchmark predictions from widely used neutrino interaction event generators.…
The theory of nonlinear response for Markov processes obeying a master equation is formulated in terms of time-dependent perturbation theory for the Green's functions and general expressions for the response functions up to third order in…
Numerical simulations of reactive hypersonic flow under thermodynamic and chemical non-equilibrium conditions are presented for the Mars Pathfinder capsule. An 8-species chemical model is employed to simulate Mars' atmosphere. Park's…
This work aims to study the energy transfer and recombination processes in N$_{2}$$\left(^{1}\sum^{+}_{g}\right)$+N$\left(^{4}S_{u}\right)$ and O$_{2}$$\left(^{3}\sum^{+}_{g}\right)$+O$\left(^{3}P_{2}\right)$ chemical systems when the…
A dynamical model based on effective Lagrangians is proposed to describe the bremsstrahlung reaction $ \pi N \to \pi N \gamma$ at low energies. The $\Delta(1232)$ degrees of freedom are incorporated in a way consistent with both,…
Non-equilibrium vibrational dissociation of CO$_2$ at low translational-rotational temperatures $T$ is investigated computationally for conditions of microwave induced plasmas. Semi-analytic treatment of vibrational relaxation in CO$_2$ in…