N2, O2, NO state-to-state vibrational kinetics in hypersonic boundary layers: The problem of rescaling rate coefficients to uniform vibrational ladders

Armenise, I.; Esposito, Fabrizio

doi:10.1016/j.chemphys.2014.11.004

Cited by 30 publications

(17 citation statements)

References 40 publications

(80 reference statements)

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“…different QCT rates reported in this review have been used [26]. In addition results for the CO 2 /CO/C/O 2 /O mixture relevant to Mars entry aerotherrmodynamics can be found in Refs.…”

Section: Atom-molecule Collisions: Applicationsmentioning

confidence: 99%

Atomic and molecular data for spacecraft re-entry plasmas

Celiberto

Armenise

Cacciatore

et al. 2016

Plasma Sources Sci. Technol.

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The modeling of atmospheric gas, interacting with the space vehicles in re-entry conditions in planetary exploration missions, requires large set of scattering data for all those elementary processes occurring in the system. A fundamental aspect of re-entry problems is represented by the strong nonequilibrium conditions met in the atmospheric plasma close to the surface of the thermal shield, where numerous interconnected relaxation processes determine the evolution of the gaseous system towards the equilibrium conditions. A central role is played by the vibrational exchanges of energy, so that collisional processes involving vibrationally excited molecules assume a particular importance. In the present paper, theoretical calculations of complete sets of vibrationally state-resolved cross sections and rate coefficients are reviewed, focusing on the relevant classes of collisional processes: resonant and non-resonant electronimpact excitation of molecules, atom-diatom and molecule-molecule collisions as well as gas-surface interaction. In particular, collisional processes involving atomic and molecular species, relevant to Earth (N 2 ,O 2 ,NO), Mars (CO 2 ,CO,N 2) and Jupiter (H 2 ,He) atmospheres are considered.

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“…different QCT rates reported in this review have been used [26]. In addition results for the CO 2 /CO/C/O 2 /O mixture relevant to Mars entry aerotherrmodynamics can be found in Refs.…”

Section: Atom-molecule Collisions: Applicationsmentioning

confidence: 99%

Atomic and molecular data for spacecraft re-entry plasmas

Celiberto

Armenise

Cacciatore

et al. 2016

Plasma Sources Sci. Technol.

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“…Thus inclusion of nonadiabatic effect in the dynamics of C+NO reaction may provide additional insights into the branching ratio of the products and the reaction paths. As the C+NO reaction is also important in combustion chemistry and NO plays a crucial role in the chemistry near the surface of a space vehicle during atmospheric re-entry, 24 studying the dynamics for this reaction at temperature relevant to the hypersonic flight regime will help to build a computational model of those situations. At this stage, the particular interest are to determine (a) accurate PESs for the 2 A , 2 A and 4 A symmetries for [CNO] based on high level ab initio calculations, (b) to use a robust method, the reproducing kernel Hilbert space (RKHS) for interpolation of the PES, and (c) to study the dynamics for a range of temperatures with a particular focus on conditions relevant to the hypersonic flight regime by including and excluding nonadiabatic effects in the dynamics.…”

Section: Introductionmentioning

confidence: 99%

The C(3P) + NO(X2Π) → O(3P) + CN(X2Σ+), N(2D)/N(4S) + CO(X1Σ+) reaction: Rates, branching ratios, and final states from 15 K to 20 000 K

Koner

Bemish

Meuwly

2018

The Journal of Chemical Physics

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The C + NO collision system is of interest in the area of high-temperature combustion and atmospheric chemistry. In this work, full dimensional potential energy surfaces for the A',A″, and A″ electronic states of the [CNO] system have been constructed following a reproducing kernel Hilbert space approach. For this purpose, more than 50 000 energies are calculated at the MRCI+Q/aug-cc-pVTZ level of theory. The dynamical simulations for the C(P) + NO(XΠ) → O(P) + CN(XΣ), N(D)/N(S) + CO(XΣ) reactive collisions are carried out on the newly generated surfaces using the quasiclassical trajectory (QCT) calculation method to obtain reaction probabilities, rate coefficients, and the distribution of product states. Preliminary quantum calculations are also carried out on the surfaces to obtain the reaction probabilities and compared with QCT results. The effect of nonadiabatic transitions on the dynamics for this title reaction is explored within the Landau-Zener framework. QCT simulations have been performed to simulate molecular beam experiment for the title reaction at 0.06 and 0.23 eV of relative collision energies. Results obtained from theoretical calculations are in good agreement with the available experimental as well as theoretical data reported in the literature. Finally, the reaction is studied at temperatures that are not practically achievable in the laboratory environment to provide insight into the reaction dynamics at temperatures relevant to hypersonic flight.

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“…Nitric oxide (NO) plays a major role in the chemistry near the surface of vehicles during atmospheric re-entry in the hypersonic regime where it connects the dominate atomic N and O populations. 1 Therefore, reactions of nitric oxide with N and O must be considered.…”

Section: Introductionmentioning

confidence: 99%

“…1A" Theoretical studies of the scattering on the adiabatic electronic states have been carried out on the 3 A ′ and 3 A ′′ surfaces. [21][22][23][24][25] An earlier PES, which has been considered to be the most accurate one until recently, 1 was based on a many-body expansion derived from a grid of ab initio energies computed at the CASPT2 level using a cc-pVTZ basis set. 23 Very recently, new PESs for the two lowest triplet states were determined at the multi reference configuration interaction (MRCI+Q) level of theory using the maug-cc-pVTZ basis set 26 and showed remarkable differences with the earlier PES.…”

Section: Introductionmentioning

confidence: 99%

Reactive collisions for NO(²Π) + N(⁴S) at temperatures relevant to the hypersonic flight regime

Denis-Alpizar

Bemish

Meuwly

2017

Phys. Chem. Chem. Phys.

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The NO(XΠ) + N(S) reaction which occurs entirely in the triplet manifold of NO is investigated using quasiclassical trajectories and quantum simulations. Fully-dimensional potential energy surfaces for the A' andA'' states are computed at the MRCI+Q level of theory and are represented using a reproducing kernel Hilbert space. The N-exchange and N-formation channels are followed by using the multi-state adiabatic reactive molecular dynamics method. Up to 5000 K these reactions occur predominantly on the NO A'' surface. However, for higher temperatures the contributions of theA' and A'' states are comparable and the final state distributions are far from thermal equilibrium. From the trajectory simulations a new set of thermal rate coefficients of up to 20 000 K is determined. Comparison of the quasiclassical trajectory and quantum simulations shows that a classical description is a good approximation as determined from the final state analysis.

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N2, O2, NO state-to-state vibrational kinetics in hypersonic boundary layers: The problem of rescaling rate coefficients to uniform vibrational ladders

Cited by 30 publications

References 40 publications

Atomic and molecular data for spacecraft re-entry plasmas

Atomic and molecular data for spacecraft re-entry plasmas

The C(3P) + NO(X2Π) → O(3P) + CN(X2Σ+), N(2D)/N(4S) + CO(X1Σ+) reaction: Rates, branching ratios, and final states from 15 K to 20 000 K

Reactive collisions for NO(²Π) + N(⁴S) at temperatures relevant to the hypersonic flight regime

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N2, O2, NO state-to-state vibrational kinetics in hypersonic boundary layers: The problem of rescaling rate coefficients to uniform vibrational ladders

Cited by 30 publications

References 40 publications

Atomic and molecular data for spacecraft re-entry plasmas

Atomic and molecular data for spacecraft re-entry plasmas

The C(3P) + NO(X2Π) → O(3P) + CN(X2Σ+), N(2D)/N(4S) + CO(X1Σ+) reaction: Rates, branching ratios, and final states from 15 K to 20 000 K

Reactive collisions for NO(2Π) + N(4S) at temperatures relevant to the hypersonic flight regime

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Reactive collisions for NO(²Π) + N(⁴S) at temperatures relevant to the hypersonic flight regime