Jeseněk, A and Luque, A and Lehtinen, N (2025), "Partial ionisation cross sections for the binary-encounter Bethe model", Plasma Sources Science and Technology, 34(8), 85015. IOP Publishing.
Abstract: The original binary-encounter Bethe model of Kim and Eugene Rudd (1994 Phys. Rev. A 50 3954–67) has proven to be an accurate analytical representation of total impact ionisation cross sections of electrons colliding with atoms and molecules. It is based on a decomposition into partial ionisation cross sections from electrons in bound orbitals. Despite the model’s accuracy for total ionisation, its individual partial cross sections for ionisation rely on thresholds calculated theoretically which systematically overestimate the experimental orbital binding energies. Here, we examine the BEB model’s performance when based on experimental ionisation thresholds. The resulting partial cross sections of the various final (excited) ionic states produced could help to prefigure subsequent optical radiations and non-radiative transitions in models of plasma physics.
BibTeX:
@article{Jesenek2025,
  author    = {Jeseněk, Anthony and Luque, Alejandro and Lehtinen, Nikolai},
  journal   = {Plasma Sources Science and Technology},
  title     = {Partial ionisation cross sections for the binary-encounter Bethe model},
  year      = {2025},
  month     = {aug},
  number    = {8},
  pages     = {085015},
  volume    = {34},
  doi       = {10.1088/1361-6595/adfc09},
  publisher = {IOP Publishing},
}
Schmalzried A (2023), "Electron thermal runaway in atmospheric electrified gases: a microscopic approach". Thesis at: Instituto de Astrofísica de Andalucía.
Abstract:

[EN] In recent years, electric discharges have been found to be prolific sources of high-energy radiation [Abbasi et al., Dwyer et al., Enoto et al.]. In particular, terrestrial gamma ray flashes are observed in correlation to lightning activity [Østgaard et al.] and bursts of X-rays are measured in experiments with laboratory sparks [Kochkin et al.]. The gamma/X-ray photons are produced from Bremsstrahlung (braking radiation) of fast electrons scattering from atomic nuclei present in the vicinity of the discharge. The fast electrons may themselves either be spawned by cosmic radiation or accelerated in very intense and localised electric fields in the discharge.

The latter mechanism (acceleration) is the one studied in this thesis and denominated as “thermal electron runaway”. In the current state of knowledge, it poses many challenges to our understanding of discharges. For instance, the fluence of X-rays (number of photons traversing a unit area) surpasses the one predicted by current models of thermal runaway in discharges. Concretely, the probability of accelerating a thermal electron to high energies, where it radiates through bremsstrahlung, is found to be too low at typical electric fields encountered at the head of streamers (self-sustained ionisation waves). Conversely, the plausibility of very high electric fields which enable thermal runaway is uncertain.

From the modelling perspective, the abundance of thermal runaway electrons has been found to depend strongly on the model chosen to represent electron scattering with molecules [Chanrion et al., Diniz et al., Moss et al.]. In particular, in a comparative study, we showed that various models of elastic scattering give significantly different distributions of high-energy electrons. Hence, we identify two necessities precluding a sound study of thermal runaway:

  1. Find a physical environment, composed of the electric field and the state of air, that fosters the conditions which enable thermal runaway. Then, in this environment, be able to model events of extreme rarity, down to arbitrarily low probabilities.
  2. Possess a highly reliable and accurate modelling of electron-molecule collisions, consistent throughout a broad energy range: from zero to several MeV.

The first necessity is answered by the first part of the thesis where we investigate the abundance of high-energy electrons obtained in Monte Carlo simulations under various conditions of the electric field, the air composition and temperature. In a second article, we adapted the Monte Carlo importance sampling methodology into a “compaction” algorithm which enhances the statistics of high-energy electrons to an arbitrarily low probability of occurrence, however, at the cost of deteriorating the resolution of low-energy electrons.

The second necessity is addressed in the second part of the thesis, where an almost complete set of electron-molecule cross sections has been assembled independently from the databases that are currently in use. The assembly combined an exhaustive gathering (up to 2022) of experimental cross sections, accurate quantum mechanical calculations and simple analytical representations. The modelling of elastic scattering is based on our third article for calculating differential cross sections of electrons scattering elastically from diatomic molecules.

Furthermore, this thesis also contains a third part which supplements the first two parts with a thorough documentation of the process for constructing the new cross section database. It provides an overview of techniques for fitting experimental data and comparisons of various electron-molecule cross section databases currently in use.

So far, most of the literature has focussed on plausible mechanisms which lead to formation of intense electric fields in ionisation fronts. In this thesis, we turned toward a less frequented perspective by considering the change in chemical composition of air due to the discharge activity preceding thermal runaway. Contrary to the wont applied to dissertations in the sciences, this thesis is an original work which does not include text extracted from the publications written during the doctoral program. It is therefore not to be regarded as a reformulation of the content of these articles, but as the prime continuation thereof.

With the wherewithal that we developed – the compaction algorithm and the new set of cross sections – we have probed preliminarily the phenomenon of electron thermal runaway in hitherto understudied territories; low electric fields and varying gaseous compositions. As an open conclusion, we fancy that preconditioning of the gaseous medium by streamer coronas is relevant to unveil some of the mysteries shrouding our current understanding of thermal runaway.

BibTeX:
@phdthesis{Schmalzried2023,
  author = {A. Schmalzried},
  title = {Electron thermal runaway in atmospheric electrified gases: a microscopic approach},
  school = {Instituto de Astrofísica de Andalucía},
  year = {2023},
  url = {http://hdl.handle.net/10261/338079}
}
Schmalzried A, Luque A and Lehtinen N (2022), "Combined molecular and atomic potentials for elastic cross sections of electrons scattering off diatomic molecules at intermediate energies", Phys. Rev. A., September, 2022. Vol. 106, pp. 032813. American Physical Society.
Abstract: A simple model is proposed to compute electron-diatomic molecule elastic differential cross sections at intermediate energies within the framework of an analytical local optical potential. In a spherical harmonic expansion of the molecular potential we treat the isotropic term with the partial-wave decomposition and apply the independent atom model (IAM) on all higher orders. This model is seen to properly converge to the IAM at high energies, while bringing significant improvement at lower energies. We compare the results with a well-tested program called ELSEPA, tailored for high-energy electron-atom scattering and address its further extension to molecules with the method proposed. The simplicity of the calculations and the encouraging agreement in shape with experimental data could promote attractiveness among plasma physics simulations in need of coherent and well-resolved differential cross sections.
BibTeX:
@article{Schmalzried2022,
  author = {Schmalzried, A. and Luque, A. and Lehtinen, N.},
  title = {Combined molecular and atomic potentials for elastic cross sections of electrons scattering off diatomic molecules at intermediate energies},
  journal = {Phys. Rev. A},
  publisher = {American Physical Society},
  year = {2022},
  volume = {106},
  pages = {032813},
  url = {https://link.aps.org/doi/10.1103/PhysRevA.106.032813},
  doi = {10.1103/PhysRevA.106.032813}
}
Schmalzried A, Luque A and Lehtinen N (2022), "Enhancing higher-energy spectral resolution for electron particle simulations in air", Comput Phys Commun. Vol. 277, pp. 108366.
Abstract: In the presence of an electric field, electrons would theoretically accelerate asymptotically to relativistic energies. However, regular collisions with air molecules limit the increase in electron energy. The stochastic nature of collisions leaves a theoretical probability that an electron elude inelastic collisions thereby accumulating an atypically high energy. Such an electron, under specific criteria, could be called a “thermal” or “cold runaway”. Depending on the electric field, the runaway probability might be too low to be computationally observed without resorting to Monte Carlo importance sampling. This article provides a method for fixing the spectral energy resolution of electrons through the combined methodology of Russian roulette and probabilistic splitting in order to render the study of runaway mechanism amenable to electron swarm simulations in various plasma physics applications.
Program summary
Program title: particle-energy-compaction.py
CPC Library link to program files: https://doi.org/10.17632/k2y2r73t69.1
Developer's repository link: https://osf.io/c6wyh
Licensing provisions: CC By 4.0
Programming language: Python 3
Nature of problem: Currently, electron thermal runaway simulations in electric discharges cannot properly resolve the electron energy-spectrum tail. Most codes apply a super-particle restriction algorithm without efficiently or systematically allocating more space for scarcer electrons located at higher-energies. This results in a poor estimation of the thermal runaway rates at electric fields below the critical runaway threshold. Solution method: We provide a methodology based on the Monte-Carlo variance reduction techniques of Russian roulette and splitting, to allocate particles in different energy domains according to a given target super-particle energy density function. The algorithm converts an input set of super-particle energies and weights into another set that matches the desired spectral resolution. To avoid a sudden surge of super-particles in a low-populated spectral region, the algorithm takes also as input a minimum super-particle weight threshold relative to the physical number of particles in the simulation. Additional comments including restrictions and unusual features: A good knowledge of the problem is required in order to design the target spectrum function. An inappropriate selection of the target spectrum can result in a decrease of spectral resolution or also a severe deterioration of the swarm properties due to large stochastic fluctuations. It is recommended that the users first devise the target spectrum based on the physical spectrum obtained from their simulations, and start designing from there.
BibTeX:
@article{Schmalzried2021,
  author = {Anthony Schmalzried and Alejandro Luque and Nikolai Lehtinen},
  title = {Enhancing higher-energy spectral resolution for electron particle simulations in air},
  journal = {Comput Phys Commun},
  year = {2022},
  volume = {277},
  pages = {108366},
  url = {https://www.sciencedirect.com/science/article/pii/S0010465522000856},
  doi = {10.1016/j.cpc.2022.108366}
}
Schmalzried A and Luque A (2020), "Influence of Elastic Scattering on Electron Swarm Distribution in Electrified Gases", J. Geophys. Res.: Atmos.. Vol. 125(10), pp. e2019JD031564.
Abstract: The propagation of energetic electrons through air is one key component in the generation of high-energy atmospheric phenomena such as lightning-generated X-ray bursts, terrestrial gamma ray flashes (TGFs), and gamma ray glows. We show here that models for this propagation can be considerably affected by the parameterization of the differential cross section of elastic scattering of electrons on the molecular components of air. We assess existing parameterizations and propose a more accurate one that builds upon the most up-to-date measurements. Then we conclude that by overweighting the forward scattering probability, previous works may have overestimated the production of runaway electrons under high electric fields close to the thermal runaway threshold.
BibTeX:
@article{Schmalzried2020,
  author = {Schmalzried, A. and Luque, A.},
  title = {Influence of Elastic Scattering on Electron Swarm Distribution in Electrified Gases},
  journal = {J. Geophys. Res.: Atmos.},
  year = {2020},
  volume = {125},
  number = {10},
  pages = {e2019JD031564},
  url = {https://agupubs.onlinelibrary.wiley.com/doi/abs/10.1029/2019JD031564},
  doi = {10.1029/2019JD031564}
}