Machine learning for advancing low-temperature plasma modeling and simulation

Machine learning has had an enormous impact in many scientific disciplines. Also in the field of low-temperature plasma modeling and simulation it has attracted significant interest within the past years. Whereas its application should be carefully assessed in general, many aspects of plasma modeling and simulation have benefited substantially from recent developments within the field of machine learning and data-driven modeling. In this survey, we approach two main objectives: (a) We review the state-of-the-art focusing on approaches to low-temperature plasma modeling and simulation. By dividing our survey into plasma physics, plasma chemistry, plasma-surface interactions, and plasma process control, we aim to extensively discuss relevant examples from literature. (b) We provide a perspective of potential advances to plasma science and technology. We specifically elaborate on advances possibly enabled by adaptation from other scientific disciplines. We argue that not only the known unknowns, but also unknown unknowns may be discovered due to the inherent propensity of data-driven methods to spotlight hidden patterns in data

Particle propagation and electron transport in gases

In this review, we detail the commonality of mathematical intuitions that underlie three numerical methods used for the quantitative description of electron swarms propagating in a gas under the effect of externally applied electric and/or magnetic fields. These methods can be linked to the integral transport equation, following a common thread much better known in the theory of neutron transport than in the theory of electron transport. First, we discuss the exact solution of the electron transport problem using Monte Carlo (MC) simulations. In reality we will progress much further, showing the interpretative role that the diagrams used in quantum theory and quantum field theory can play in the development of MC. Then, we present two methods, the Monte Carlo Flux and the Propagator method, which have been developed at this moment. The first one is based on a modified MC method, while the second shows the advantage of explicitly applying the mathematical idea of propagator to the transport problem.Comment: Review paper, 46 pages, 4 figure

Electron-neutral collision cross sections for H2O: I. Complete and consistent set

This work proposes a complete and consistent set of cross sections (CSs) for electron collisions with water molecules to be published in the IST-Lisbon database on LXCat. The set is validated from the comparison between experimental and computed electron swarm parameters. The former are collected from literature while the latter are calculated using a space-homogeneous two-term Boltzmann solver, assuming isotropic scattering in inelastic collisions. Rotational CSs, based on the Born approximation, are optimised by means of the electron swarm analysis technique. Superelastic rotational and vibrational collisions are accounted for in the calculations and found to be particularly important for low-energy electrons interacting with water molecules. The set can be used with codes assuming space-homogeneous conditions, in particular common two-term Boltzmann solvers, ensuring a good agreement with experiments. Therefore, it constitutes an important tool for fast calculations and modelling of complex plasma chemistries

Energy partitioning in N2 microwave discharges: integrated Fokker-Planck approach to vibrational kinetics and comparison with experiments

This work investigates energy transfers between electrons, vibrational and translational degrees of freedom and their effect on dissociation mechanisms in a N2 microwave plasma in the pressure range between 50 and 400 mbar. A novel self-consistent 0D plasma chemistry model describing vibrational kinetics via the vibrational energy equation and the Fokker–Planck approach is developed. It is used to simulate conditions achieved experimentally, providing good agreement with measured values of vibrational and gas temperature and electron density. Above 100 mbar, energy efficiency of dissociation increases with power density, due to the significant contribution of collisions between vibrationally excited N2 and electronically excited molecules. Energy transfer to vibrations is maximum at low power density and low pressure due to reduced gas heating

Impacts of air pollution on human and ecosystem health, and implications for the National Emission Ceilings Directive. Insights from Italy

Across the 28 EU member states there were nearly half a million premature deaths in 2015 as a result of exposure to PM2.5, O3 and NO2. To set the target for air quality levels and avoid negative impacts for human and ecosystems health, the National Emission Ceilings Directive (NECD, 2016/2284/EU) sets objectives for emission reduction for SO2, NOx, NMVOCs, NH3 and PM2.5 for each Member State as percentages of reduction to be reached in 2020 and 2030 compared to the emission levels into 2005. One of the innovations of NECD is Article 9, that mentions the issue of “monitoring air pollution impacts” on ecosystems. We provide a clear picture of what is available in term of monitoring network for air pollution impacts on Italian ecosystems, summarizing what has been done to control air pollution and its effects on different ecosystems in Italy. We provide an overview of the impacts of air pollution on health of the Italian population and evaluate opportunities and implementation of Article 9 in the Italian context, as a case study beneficial for all Member States. The results showed that SO42− deposition strongly decreased in all monitoring sites in Italy over the period 1999–2017, while NO3− and NH4+ decreased more slightly. As a consequence, most of the acid-sensitive sites which underwent acidification in the 1980s partially recovered. The O3 concentration at forest sites showed a decreasing trend. Consequently, AOT40 (the metric identified to protect vegetation from ozone pollution) showed a decrease, even if values were still above the limit for forest protection (5000 ppb h−1), while PODy (flux-based metric under discussion as new European legislative standard for forest protection) showed an increase. National scale studies pointed out that PM10 and NO2 induced about 58,000 premature deaths (year 2005), due to cardiovascular and respiratory diseases. The network identified for Italy contains a good number of monitoring sites (6 for terrestrial ecosystem monitoring, 4 for water bodies monitoring and 11 for ozone impact monitoring) distributed over the territory and will produce a high number of monitored parameters for the implementation of the NECD

Investigation of principal reactive pathways in CO2 plasmas by numerical techniques

A resource-efficient Europe is the flagship initiative of the Europe 2020 strategy, with the CO2 emissions control as its backbone activity. Within this framework, the main idea of this study is to investigate a novel approach that aims to convert biogas into chemicals and fuels. Central in the approach, is the use of a plasma to store energy in chemical bonds. This thesis presents a study on principal pathways in a CO2 plasma and a first application of numerical reduction techniques to reduce the chemistry

Particle Propagation and Electron Transport in Gases

In this review, we detail the commonality of mathematical intuitions that underlie three numerical methods used for the quantitative description of electron swarms propagating in a gas under the effect of externally applied electric and/or magnetic fields. These methods can be linked to the integral transport equation, following a common thread much better known in the theory of neutron transport than in the theory of electron transport. First, we discuss the exact solution of the electron transport problem using Monte Carlo (MC) simulations. In reality we will go even further, showing the interpretative role that the diagrams used in quantum theory and quantum field theory can play in the development of MC. Then, we present two methods, the Monte Carlo Flux and the Propagator method, which have been developed at this moment. The first one is based on a modified MC method, while the second shows the advantage of explicitly applying the mathematical idea of propagator to the transport problem

Plasma Modeling and Prebiotic Chemistry: A Review of the State-of-the-Art and Perspectives

We review the recent progress in the modeling of plasmas or ionized gases, with compositions compatible with that of primordial atmospheres. The plasma kinetics involves elementary processes by which free electrons ultimately activate weakly reactive molecules, such as carbon dioxide or methane, thereby potentially starting prebiotic reaction chains. These processes include electron–molecule reactions and energy exchanges between molecules. They are basic processes, for example, in the famous Miller-Urey experiment, and become relevant in any prebiotic scenario where the primordial atmosphere is significantly ionized by electrical activity, photoionization or meteor phenomena. The kinetics of plasma displays remarkable complexity due to the non-equilibrium features of the energy distributions involved. In particular, we argue that two concepts developed by the plasma modeling community, the electron velocity distribution function and the vibrational distribution function, may unlock much new information and provide insight into prebiotic processes initiated by electron–molecule collisions

A Modified Fokker-Planck Approach for a Complete Description of Vibrational Kinetics in a N2 Plasma Chemistry Model

The Fokker-Planck (FP) approach for the description of vibrational kinetics is extended in order to include multiquanta transitions and time dependent solutions. Due to the importance of vibrational ladder climbing for the optimization of plasma-assisted nitrogen fixation, nitrogen is used as a test case with a comprehensive set of elementary processes affecting the vibrational distribution function (VDF). The inclusion of the vibrational energy equation is shown to be the best way to model transient conditions in a plasma reactor using the FP approach. Results are benchmarked against results from the widely employed state-to-state (STS) approach for a wide parameters range. STS and FP solutions agree within ∼10% for the lowest vibrational levels, while time dependent VDFs are in agreement with the STS solution within a ∼ 5% error. Using the FP approach offers the possibility to parametrize drift and diffusion coefficients in energy space as a function of vibrational and gas temperature, providing intuitive and immediate insights into energy transport within the vibrational manifold

A Modified Fokker-Planck Approach for a Complete Description of Vibrational Kinetics in a N2 Plasma Chemistry Model

The Fokker-Planck (FP) approach for the description of vibrational kinetics is extended in order to include multiquanta transitions and time dependent solutions. Due to the importance of vibrational ladder climbing for the optimization of plasma-assisted nitrogen fixation, nitrogen is used as a test case with a comprehensive set of elementary processes affecting the vibrational distribution function (VDF). The inclusion of the vibrational energy equation is shown to be the best way to model transient conditions in a plasma reactor using the FP approach. Results are benchmarked against results from the widely employed state-to-state (STS) approach for a wide parameters range. STS and FP solutions agree within ∼10% for the lowest vibrational levels, while time dependent VDFs are in agreement with the STS solution within a ∼ 5% error. Using the FP approach offers the possibility to parametrize drift and diffusion coefficients in energy space as a function of vibrational and gas temperature, providing intuitive and immediate insights into energy transport within the vibrational manifold