Quasiclassical trajectory calculations of vibrationally specific dissociation cross-sections and rate constants for the reaction O+O2(v)→3O

Esposito, Fabrizio; Capitelli, M.

doi:10.1016/s0009-2614(02)01329-5

Cited by 73 publications

(63 citation statements)

References 12 publications

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“…At each time step of the trajectory, a second integration is performed using a smaller step in order to check the accuracy of the integration (as discussed in Ref. [31] in this way a good balance of accuracy and computational effort is achieved, due to the possibility of efficiently adapting the timestep on the run). In order to carry out the analysis, the center of mass translational energy was binned in 1000 intervals of 10 meV in the interval of values ranging from 1 meV to 10 eV so as to cover temperature intervals ranging from 300 to 10000 K. A uniform density of 5000 trajectories per Å of impact parameter and per eV of translational energy has been used in the calculations leading to a total number of integrated trajectories higher than 400 millions for each chemical system.…”

Section: Atom-diatom Systemsmentioning

confidence: 99%

Molecular Physics of Elementary Processes Relevant to Hypersonics: Atom-Molecule, Molecule-Molecule and Atoms-Surface Processes

Laganá¹,

Lombardi²,

Pirani³

et al. 2014

TOPPJ

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Abstract:In the present chapter some prototype gas and gas-surface processes occurring within the hypersonic flow layer surrounding spacecrafts at planetary entry are discussed. The discussion is based on microscopic dynamical calculations of the detailed cross sections and rate coefficients performed using classical mechanics treatments for atoms, molecules and surfaces. Such treatment allows the evaluation of the efficiency of thermal processes (both at equilibrium and non equilibrium distributions) based on state-to-state and state specific calculations properly averaged over the population of the initial states. The dependence of the efficiency of the considered processes on the initial partitioning of energy among the various degrees of freedom is discussed.

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Section: Atom-diatom Systemsmentioning

confidence: 99%

Molecular Physics of Elementary Processes Relevant to Hypersonics: Atom-Molecule, Molecule-Molecule and Atoms-Surface Processes

Laganá¹,

Lombardi²,

Pirani³

et al. 2014

TOPPJ

Self Cite

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“…On the other side, these complicated trajectories are treated accurately, with a fine time step, and anyway each trajectory is checked, contrarily to the common use of one check in ten, which has only a statistical sense but do not avoid inclusion of wrong trajectories into the results. In this case of large sets of cross section calculations it is necessary to guarantee accuracy of each trajectory, because some low probability results depend critically on very few integrations [12].…”

Section: Cross Section Calculationsmentioning

confidence: 99%

“…As a result, two years of cpu has been dedicated to oxygen, while about one cpu year has been spent respectively for hydrogen and nitrogen, with a much higher trajectory density. Two different degeneracy factors have been applied to oxygen rate coefficients, one for vibrational energy exchange, temperature dependent [26], and another for dissociation, which is variable as a function of the initial rovibrational energy and has been proposed in [12]. Interpolation of large sets of cross sections is, generally speaking, difficult for the presence of rapidly varying trends as a function of translational energy.…”

Section: Cross Section Calculationsmentioning

confidence: 99%

“…Simplified models for state-to-state rates have been recently compared with QCT calculations, showing a lacking of qualitative agreement [27,28]. The most reliable results are global thermal rate coefficients, and various good comparisons have been published elsewhere [6][7][8][9][10][11][12][13][14][15][16]. For the hydrogen collision process there is a complete database of computational origin available from Martin and Mandy, obtained with QCT method on LSTH PES.…”

Section: Comparisons With Literaturementioning

confidence: 99%

“…A, A', A" are atoms of only one species (hydrogen [6][7] or nitrogen [8][9][10][11] or oxygen [12][13][14], a general review in [15][16]). Cross sections have been obtained in a homogeneous way with only one dynamical method, the quasiclassical one (QCT), which is a good compromise between global accuracy and computational resources required.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Atom—Diatom Collision Processes: Rovibrationally Detailed Cross Sections For Models

Esposito¹

2011

AIP Conference Proceedings

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Abstract. Atom-diatomic molecule collision processes are of particular importance in nonequilibrium numerical models in which rovibrational energy exchange and state-selected dissociation are taken into account by means of rate coefficients. If also translational nonequilibrium is considered, availability of large sets of cross sections is needed. To cope with this issue extended quasiclassical calculations have been performed to obtain translational energy dependent detailed data for hydrogen, nitrogen and oxygen, with particular attention devoted to computational optimization. Problems related to huge memory requirements of large cross section sets when used in numerical models can be effectively solved with an interpolation method proposed by the author, which seems to reach an optimal compromise between accuracy and amount of data storage required. Comparisons with literature are, when available, globally good. An important issue about the exclusion of rotational distribution in both vibrational energy exchange and dissociation rate coefficients is stressed. Rotational distribution can significantly change dynamical results, with obvious consequences in their applications to models, independently of its explicit or implicit consideration into models. Concerning collision induced dissociation/recombination dynamics, a strong rotational dependence is shown using two different mechanisms in the case of hydrogen.

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Molecular Dynamics for State‐to‐State Kinetics of Non‐Equilibrium Molecular Plasmas: State of Art and Perspectives

Capitelli

Celiberto

Esposito

et al. 2009

Plasma Processes & Polymers

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The theoretical prediction of molecular plasma features in non‐equilibrium conditions relys on the knowledge of the microscopic collisional dynamics. The state‐to‐state kinetic approach in fact requires complete sets of cross‐sections for the main reaction channels, including their dependence on the internal degrees of freedom. In this paper, the main three classes (electron–molecule, atom–molecule, and gas–surface interaction) of elementary processes have been considered, reviewing old and recent results for hydrogen, oxygen, and nitrogen molecular plasmas. Within each class selected processes have been discussed, summarizing the evidences of theoretical investigation and validating different methods by comparison with available experiments. Future achievements are outlined moving to polyatomic systems, of great interest in many technological plasma‐chemical systems.

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Quasiclassical trajectory calculations of vibrationally specific dissociation cross-sections and rate constants for the reaction O+O2(v)→3O

Cited by 73 publications

References 12 publications

Molecular Physics of Elementary Processes Relevant to Hypersonics: Atom-Molecule, Molecule-Molecule and Atoms-Surface Processes

Molecular Physics of Elementary Processes Relevant to Hypersonics: Atom-Molecule, Molecule-Molecule and Atoms-Surface Processes

Atom—Diatom Collision Processes: Rovibrationally Detailed Cross Sections For Models

Molecular Dynamics for State‐to‐State Kinetics of Non‐Equilibrium Molecular Plasmas: State of Art and Perspectives

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