Related papers: Validation of non-equilibrium kinetics in CO2-N2 p…
This work explores the effect of O2 addition on CO2 dissociation and on the vibrational kinetics of CO2 and CO under various non-equilibrium plasma conditions. A self-consistent model, previously validated for pure CO2 discharges, is…
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…
CO$_2$ dissociation stimulated by vibrational excitation in non-equilibrium discharges has drawn lots of attention. Ns-discharges are known for their highly non-equilibrium conditions. It is therefore of interest to investigate the CO$_2$…
Vibrational-excitation cross sections of ground electronic state of carbon dioxide molecule by electron-impact through the CO2-(2\Pi) shape resonance is considered in the separation of the normal modes approximation. Resonance curves and…
The rate, selectivity and efficiency of plasma-based conversion processes is strongly affected by nonequilibrium phenomena. High concentrations of vibrationally excited molecules are such a plasma-induced effect. It is frequently assumed…
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…
A full set of vibrationally-resolved cross sections for electron impact excitation of NO(X2{\Pi}, v) molecules is calculated from ab initio molecular dynamics, in the framework of the local-complex-potential approach. Electron-vibration…
The physics of vibrational kinetics in nitrogen-containing plasma produced by collisions with electrons is studied on the basis of recently derived cross sections and rate coefficients for the resonant vibrational-excitation by…
This paper provides a comparison between the vibrational-specific state-to-state (StS) model for nitrogen plasma elaborated in Part I of this work and conventional two-temperature (2-T) models for simulating inductively coupled plasma (ICP)…
This study employs a quasi-1.5D multi-temperature model to investigate the mechanisms governing NOx production and energy costs in microwave plasma reactors operating at 80 mbar, focusing on the interplay of vibrational, chemical and…
State-by-state cross sections for dissociative electron attachment and electron-impact dissociation for molecular oxygen are computed using ab initio resonance curves calculated with the R-matrix method. When O2 is in its vibrational ground…
This work presents a vibrational and electronic state-to-state model for nitrogen plasma implemented within a multi-physics modular computational framework to study non-equilibrium effects in inductively coupled plasma (ICP) discharges.…
This paper pioneers the direct numerical simulation (DNS) and physical analysis in supersonic three-temperature carbon dioxide (CO2) turbulent channel flow. CO2 is a linear and symmetric triatomic molecular, with the thermal non-equilibrium…
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 zero-dimensional (volume-averaged) and a pseudo-one-dimensional (plug-flow) model are developed to investigate atmospheric-pressure plasma jet devices operated with He, He/O$_2$, He/N$_2$ and He/N$_2$/O$_2$ mixtures. The models are…
Carbon monoxide (CO) and nitrous oxide (N2O) both undergo profound structural and chemical transformations when compressed. While their individual high-P/T phase diagrams have been mapped in considerable detail, comparatively little…
Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…
The title reaction is studied using a quasi-classical trajectory method for collision energies between 0.1 meV and 10 eV, considering the vibrational excitation of H$_2^+$ reactant. A new potential energy surface is developed based on a…
The experimental study of the CO$_2$ phase diagram is hampered by strong kinetic effects leading to wide regions of metastability and to large uncertainties in the location of phase boundaries. Here we determine the CO$_2$ phase boundaries…
The effects of nanosecond pulsed non-equilibrium plasma discharges on ignition characteristics and low-temperature chemistry or LTC of DME/O2/Ar mixtures are numerically investigated in a plane-to-plane geometry at a reduced pressure of 76…