Project "Plasma-Surface-Interaction (Data and Tools) COupled Modelling" (PSI.COM) addresses the coupled modelling of the plasma-surface chemistry in N2-H2 mixtures, comprising several exciting endeavours: bridging the gap between volume and surface reactivity in plasma simulations; exploring the full potential of high-quality controlled measurements in an interplay with self-consistent time-dependent kinetic simulations; embracing screening/reduction of chemistry schemes as key-component of modelling; and publishing validated data in web-based platforms.
Understanding the main kinetic paths leading to the synthesis of NH3 in N2-H2 plasmas has topical interest for the large-scale production of fertilizers at low cost and the mitigation of NH3 generation in fusion machines. And tackling this subject opens other research avenues:
- identifying the main species and the most relevant volume/surface mechanisms controlling the non-equilibrium behaviour of N2-H2 plasmas;
- quantifying the contribution of these mechanisms to the uncertainty in modelling results;
- exploring the influence of pulsed excitations in the gas/plasma chemistry and energy exchanges;
- optimizing the plasma-assisted production of ammonia;
- proposing an ontology to (re)define a database for plasma-surface chemistry.
These challenging issues will be addressed in PSI.COM, leveraging on complementary expertise in modelling and diagnostics of low-temperature plasmas (LTP) from group N-PRiME (N-Plasmas Reactive: Modelling and Engineering, IPFN) and our collaborators from LPP (Laboratoire de Physique des Plasmas, EP).
The project leverages on the complementary expertise of the team members in the various strands of the research programme, organized around 3 main tasks:
(i) the development and consolidation of the LisbOn KInetics (LoKI) tool suite for the modelling of LTPs, aiming the final release of a full time-dependent algorithm in LoKI, a set of automated LoKI-tools for sensitivity analysis, and a LoKI-B web-version;
(ii) the plasma-surface interaction coupled modelling of low-pressure glow discharges in N2-H2, to identify principal pathways in the plasma chemistry and the catalytic production of ammonia, delivering a validated and reduced N2-H2 kinetic scheme, via an intensive cross-comparison between state-of-the-art model (volume&surface) simulations and experiments;
(iii) the proposal of solutions for data storage and parsing in LTPs modelling, contributing to the evolution of the existing LXCat for electron scattering, the development of the future CHEMCat for plasma chemistry mechanisms, and the implementation of a high-performance data storage library in LoKI.