[HTML][HTML] Construction of a coarse-grain quasi-classical trajectory method. I. Theory and application to N2–N2 system

RL Macdonald, RL Jaffe, DW Schwenke… - The Journal of chemical …, 2018 - pubs.aip.org
This work aims to construct a reduced order model for energy transfer and dissociation in
non-equilibrium nitrogen mixtures. The objective is twofold: to present the Coarse-Grain …

[HTML][HTML] Adaptive coarse graining method for energy transfer and dissociation kinetics of polyatomic species

A Sahai, B Lopez, CO Johnston… - The Journal of chemical …, 2017 - pubs.aip.org
A novel reduced-order method is presented for modeling reacting flows characterized by
strong non-equilibrium of the internal energy level distribution of chemical species in the …

[HTML][HTML] Construction of a coarse-grain quasi-classical trajectory method. II. Comparison against the direct molecular simulation method

RL Macdonald, MS Grover… - The Journal of …, 2018 - pubs.aip.org
This work presents the analysis of non-equilibrium energy transfer and dissociation of
nitrogen molecules (⁠ N 2 (Σ g+ 1)⁠) using two different approaches: the direct molecular …

Adaptive physics-informed neural operator for coarse-grained non-equilibrium flows

I Zanardi, S Venturi, M Panesi - Scientific reports, 2023 - nature.com
This work proposes a new machine learning (ML)-based paradigm aiming to enhance the
computational efficiency of non-equilibrium reacting flow simulations while ensuring …

Electronic-state-resolved non-equilibrium analysis of ICP discharges

S Kumar, A Munafò, SM Jo, M Panesi - AIP Conference Proceedings, 2024 - pubs.aip.org
The present work focuses on the study of non-equilibrium effects in radio frequency
inductively coupled plasmas (ICP) using state-of-the-art electronic State-to-State (StS) …

Non-equilibrium plasma kinetics of reacting CO: an improved state to state approach

LD Pietanza, G Colonna… - Plasma Sources Science …, 2017 - iopscience.iop.org
Non-equilibrium plasma kinetics of reacting CO for conditions typically met in microwave
discharges have been developed based on the coupling of excited state kinetics and the …

Kinetics versus thermodynamics on CO2 dissociation in high temperature microwave discharges

LD Pietanza, G Colonna… - Plasma Sources Science …, 2020 - iopscience.iop.org
Recent experiments by Groen et al (2019 Plasma Sources Sci. Technol. 28 075016) on CO
2 activation at high translational temperature (3500< T g< 5500 K) are analyzed with a self …

State-to-State Master Equation and Direct Molecular Simulation Study of Energy Transfer and Dissociation for the N2–N System

RL Macdonald, E Torres… - The Journal of …, 2020 - ACS Publications
We present a detailed comparison of two high-fidelity approaches for simulating non-
equilibrium chemical processes in gases: the state-to-state master equation (StS-ME) and …

Self-consistent electron energy distribution functions, vibrational distributions, electronic excited state kinetics in reacting microwave CO2 plasma: An advanced model

LD Pietanza, G Colonna, M Capitelli - Physics of Plasmas, 2020 - pubs.aip.org
An advanced model for the calculation of electron energy distribution functions (eedfs),
vibrational distributions, and electronic excited state densities of reacting CO 2 in microwave …

Self-Consistent State-to-State Kinetic Modeling of CO2 Cold Plasmas: Insights on the Role of Electronically Excited States

LD Pietanza, G Colonna, M Capitelli - Plasma Chemistry and Plasma …, 2024 - Springer
This study focuses on the role of CO2 and CO electronically excited states in the kinetics of
CO2 cold non-equilibrium plasma discharges by means of a state-to-state OD kinetic model …