Articolo in rivista, 2021, ENG, 10.1039/d1cp01976g

Reconciling experimental and theoretical vibrational deactivation in low-energy O + N2 collisions

Hong Q.; Bartolomei M.; Esposito F.; Coletti C.; Sun Q.; Pirani F.

State Key Laboratory of High Temperature Gas Dynamics, Institute of Mechanics, Chinese Academy of Sciences, Beijing, China; School of Engineering Science, University of Chinese Academy of Sciences, Beijing, China; Instituto de Fisica Fundamental-CSIC, Madrid, Spain; Consiglio Nazionale delle Ricerche, Istituto per la Scienza e Tecnologia dei Plasmi (ISTP), Sede di Bari, Italy; Dipartimento di Farmacia, Universita` G. d'Annunzio Chieti-Pescara, Chieti, Italy; Dipartimento di Chimica, Biologia e Biotecnologie, Universita` di Perugia, Italy.

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 Kelvin. In this work, we have achieved an unprecedented quantitative agreement with experiments even at low temperature, by including a non-adiabatic treatment involving vibronic states on newly developed potential energy surfaces. This result paves the way for the calculation of accurate and detailed databases of vibrational energy exchange rates for this collisional system. This is bound to have an impact on air plasma simulations under a wide range of conditions and on the development of Very Low Earth Orbit (VLEO) satellites, operating in the low thermosphere, objects of great technological interest due to their potential at a competitive cost.

PCCP. Physical chemistry chemical physics (Print) 23 (29), pp. 15475–15479

Keywords

electric propulsion, cross-sections, rate constants, atomic oxygen, open-shell, relaxation, collisions, dynamics, N2, surfaces

CNR authors

Esposito Fabrizio

CNR institutes

ISTP – Istituto per la Scienza e Tecnologia dei Plasmi