Physical and Chemical Processes in Gas Dynamics

Macheret, Sergey; Лосев, С. А.; Chernyi, G. G.; Потапкин, Б. В.

doi:10.2514/4.866661

Cited by 24 publications

(40 citation statements)

References 5 publications

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“…While the model described here assumes a 100% efficiency of vibrational excitation in lowering the activation energy, a more appropriate model would not assume so. The application of the α model, also known as the Macheret–Fridman model, ,− or the generalized Marrone–Treanor model (see, for example, ref ) would be more appropriate. For now, this is left for a future revision of this work.…”

Section: Theorymentioning

confidence: 99%

Heavy Particle Impact Vibrational Excitation and Dissociation Processes in CO₂

2021

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A heavy particle impact vibrational excitation and dissociation model for CO2 is presented. This state-to-state model is based on the forced harmonic oscillator (FHO) theory, which is more accurate than current state-of-the-art kinetic models of CO2 based on first-order perturbation theory. The first excited triplet state 3B2 of CO2, including its vibrational structure, is considered in our model, and a more consistent approach to CO2 dissociation is also proposed. The model is benchmarked against a few academic zero-dimensional (0D) cases and compared to decomposition time measurements in a shock tube. Our model is shown to have reasonable predictive capabilities, and the CO2 + O ↔ CO + O2 reaction is found to have a key influence on the dissociation dynamics of CO2 shocked flows, warranting further theoretical studies. We conclude this study with a discussion on the theoretical improvements that are still required for a more consistent analysis of the vibrational/dissociation dynamics of CO2.

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Section: Theorymentioning

confidence: 99%

Heavy Particle Impact Vibrational Excitation and Dissociation Processes in CO₂

2021

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“…Estimates of ternary neutralization coefficient κ(T ) were performed using the Thomson-Natanson model (see, e.g. [17]), which allows κ(T ) to be predicted with an accuracy up to a factor of 2. It was found that the…”

Section: Neutralization Of Negative Ions In Direct Charge Transfer Co...mentioning

confidence: 99%

“…These reactions under thermal conditions are considered from different points of view in numerous monographs and textbooks (see, e.g. [17,[71][72][73]). Rate constants of bimolecular reactions…”

Section: General Features Of Bimolecular Chemical Reactionsmentioning

confidence: 99%

“…However, the progress in electronic structure methods and corresponding computational programs, enhanced by the continuous exponential growth of computer resources and recent advances in massively parallel computing, allow sufficiently accurate nonempirical calculations of electronic energy, structure, multipole momentums, transition probabilities and other parameters for diatomic and, with certain limitations, polyatomic molecules both in the ground and the electronically excited states [5][6][7]. These capabilities of ab initio methods along with the capabilities offered by modern elementary process [8][9][10][11][12][13][14][15][16][17] and kinetic and gas discharge theories open up possibilities for developing a multiscale approach to the calculation of light emission efficiency and the light spectrum of chemically active nonequilibrium plasma and using this approach as an independent predictive research tool complementary to experimental techniques, in particular for screening purposes.…”

Section: Introductionmentioning

confidence: 99%

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Multiscale multiphysics nonempirical approach to calculation of light emission properties of chemically active nonequilibrium plasma: application to Ar–GaI₃system

Адамсон¹,

Astapenko²,

Chernysheva³

et al. 2007

J. Phys. D: Appl. Phys.

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Present-day computational techniques provide a possibility of evaluating properties of macrosystems using ab initio quantum chemistry and theories of elementary processes. Physical and chemical phenomena on very different timescales have to be taken into account (excitation, emission, chemical reactions, diffusion) at different levels of refining. This refining covers a very wide region of parameters starting from the structure of species up to the macro chemical mechanism of their conversion. This multilevel approach is described in detail in the paper and includes interaction and data transfer between different levels of phenomena description. In the framework of the approach, unknown properties of molecules, ions and atoms (structure, potential energy curves, transition dipole moments) are calculated based on quantum-chemical methods. The calculation results are used to evaluate rate characteristics of physical and chemical processes. The developed kinetic state-to-state scheme is then used to calculate the macro properties of the system under investigation. As an example of the multilevel approach, the emission properties of the Ar–GaI3 positive column discharge plasma were calculated using the Chemical Work Bench computational environment. The calculations yield the electron energy balance and emission efficiency as functions of plasma parameters.

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“…where q is the charge of ion, α and μ are the polarizability and dipole moment of molecule, M is the reduced mass of colliding particles, f(x) is the polarity factor describing orientation-dependent interaction, Q e I and Q e M are the electronic partition functions of the ion and molecule. The function f(x) can be expressed in a wide range of x values in the following polynomial form [25]:…”

mentioning

confidence: 99%

Influence of vibrations and rotations of diatomic molecules on their physical properties: II. Refractive index, reactivity and diffusion coefficients

Sharipov¹,

Loukhovitski²,

Starik³

2016

J. Phys. B: At. Mol. Opt. Phys.

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The influence of the excitation of vibrational and rotational states of diatomic molecules (H 2 , N 2 , O 2 , NO, OH, CO, CH, HF and HCl) on refractive index, reactivity and transport coefficients was analyzed by using ab initio calculated data on the effective state-specific dipole moment and static polarizability obtained in the preceding paper of the present series. It has been revealed that, for non-polar molecules, the excitation both of vibrational and rotational degrees of freedom increases the averaged polarizability and, as a consequence, the refractive index. Meanwhile, for polar molecules, the effect of molecule excitation is more complex: it can either increase or decrease the refractive index. It was also shown that the excitation of molecules slightly influences the rate constants of barrierless chemical reactions between neutral particles; whereas, for ion-molecule reactions, this effect can be more pronounced. Analysis of the variation of diffusion coefficients, taking into account the effect of molecule excitation both on the collision diameter and on the well depth of intermolecular potential, exhibited that, for non-polar molecules, the effect associated with the change of collision diameter prevails. However, for polar molecules, the effect of the excitation of vibrational states on the well depth of intermolecular potential can compensate or even exceed the decrease of diffusion coefficient due to the averaged collision diameter rise.

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Physical and Chemical Processes in Gas Dynamics

Cited by 24 publications

References 5 publications

Heavy Particle Impact Vibrational Excitation and Dissociation Processes in CO₂

Heavy Particle Impact Vibrational Excitation and Dissociation Processes in CO₂

Multiscale multiphysics nonempirical approach to calculation of light emission properties of chemically active nonequilibrium plasma: application to Ar–GaI₃system

Influence of vibrations and rotations of diatomic molecules on their physical properties: II. Refractive index, reactivity and diffusion coefficients

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Physical and Chemical Processes in Gas Dynamics

Cited by 24 publications

References 5 publications

Heavy Particle Impact Vibrational Excitation and Dissociation Processes in CO2

Heavy Particle Impact Vibrational Excitation and Dissociation Processes in CO2

Multiscale multiphysics nonempirical approach to calculation of light emission properties of chemically active nonequilibrium plasma: application to Ar–GaI3system

Influence of vibrations and rotations of diatomic molecules on their physical properties: II. Refractive index, reactivity and diffusion coefficients

Contact Info

Product

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Heavy Particle Impact Vibrational Excitation and Dissociation Processes in CO₂

Heavy Particle Impact Vibrational Excitation and Dissociation Processes in CO₂

Multiscale multiphysics nonempirical approach to calculation of light emission properties of chemically active nonequilibrium plasma: application to Ar–GaI₃system