Inclusion of Electron Interactions by Rate Equations in Chemical Models
Campbell, Laurence, Muccignat, Dale L., and Brunger, Michael J. (2022) Inclusion of Electron Interactions by Rate Equations in Chemical Models. Atoms, 10. 62.
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Abstract
The concept of treating subranges of the electron energy spectrum as species in chemical models is investigated. This is intended to facilitate simple modification of chemical models by incorporating the electron interactions as additional rate equations. It is anticipated that this embedding of fine details of the energy dependence of the electron interactions into rate equations will yield an improvement in computational efficiency compared to other methods. It will be applicable in situations where the electron density is low enough that the electron interactions with chemical species are significant compared to electron–electron interactions. A target application is the simulation of electron processes in the D-region of the Earth’s atmosphere, but it is anticipated that the method would be useful in other areas, including enhancement of Monte Carlo simulation of electron–liquid interactions and simulations of chemical reactions and radical generation induced by electrons and positrons in biomolecular systems. The aim here is to investigate the accuracy and practicality of the method. In particular, energy must be conserved, while the number of subranges should be small to reduce computation time and their distribution should be logarithmic in order to represent processes over a wide range of electron energies. The method is applied here to the interaction by inelastic and superelastic collisions of electrons with a gas of molecules with only one excited vibrational level. While this is unphysical, it allows the method to be validated by checking for accuracy, energy conservation, maintenance of equilibrium and evolution of a Maxwellian electron spectrum.
| Item ID: | 76510 |
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| Item Type: | Article (Research - C1) |
| ISSN: | 2218-2004 |
| Keywords: | chemical model, electron energy distribution, electron scattering, rate equations, simulation |
| Copyright Information: | © 2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
| Date Deposited: | 24 Mar 2023 07:04 |
| FoR Codes: | 51 PHYSICAL SCIENCES > 5102 Atomic, molecular and optical physics > 510201 Atomic and molecular physics @ 100% |
| SEO Codes: | 28 EXPANDING KNOWLEDGE > 2801 Expanding knowledge > 280120 Expanding knowledge in the physical sciences @ 100% |
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