Multiscale multiphysics nonempirical approach to calculation of light emission properties of chemically active nonequilibrium plasma: application to Ar–GaI₃system

Abstract

Present-day computational techniques provide a possibility of evaluating properties of macrosystems using ab initio quantum chemistry and theories of elementary processes. Physical and chemical phenomena on very different timescales have to be taken into account (excitation, emission, chemical reactions, diffusion) at different levels of refining. This refining covers a very wide region of parameters starting from the structure of species up to the macro chemical mechanism of their conversion. This multilevel approach is described in detail in the paper and includes interaction and data transfer between different levels of phenomena description. In the framework of the approach, unknown properties of molecules, ions and atoms (structure, potential energy curves, transition dipole moments) are calculated based on quantum-chemical methods. The calculation results are used to evaluate rate characteristics of physical and chemical processes. The developed kinetic state-to-state scheme is then used to calculate the macro properties of the system under investigation. As an example of the multilevel approach, the emission properties of the Ar–GaI3 positive column discharge plasma were calculated using the Chemical Work Bench computational environment. The calculations yield the electron energy balance and emission efficiency as functions of plasma parameters.

Spectral Methods of Control of Impurities, Their Flows and Localization in an Equilibrium Low-Temperature Plasma of Low Pressure

“…In this case, the high concentration of negative ions affects the diffusion rate of electrons to the wall of the discharge tube. Therefore, to take into account the loss of electrons, negative and positive ions on the walls of the discharge tube, we used the [197]. The equation for the electron density has the form (46) where n e is the electron density, ν ion is the total ionization frequency, ν det,k is the frequency of the detachment of electrons from negative ions of the kind k, n n,k is the concentration of negative ions of the kind k, ν D is the frequency of ambipolar diffusion of electrons onto the walls of the discharge tube making it possible to take into account the increase in the diffusion rate at a noticeable excess of negative ions over the electron density [197].…”

Towards a unified approach in the modeling of fibrosis: A review with research perspectives

“…It is a fascinating objective considering that the scientific community looks intensely at a rigorous formalization of biological sciences by methods of the applied sciences, similarly to what happened in the past centuries to the interaction between mathematical and physical sciences. Multiscale modeling have been considered for fluids and solids [248], for polymer materials [249], for simulations of macromolecules [250], for nonequilibrium plasma [251]. The reader is also referred to the review [252].…”

Simulations and Measurement of Electron Energy and Effective Electron Temperature of Nanosecond Pulsed Argon Plasma

“…The simulation of the Ar pulsed glow discharge was performed in the framework of the Chemical Work Bench [20] computational environment using a 0D 11 Ar(1s4) + e → Ar + hw Reference [19] 12 Ar(1s2) + e → Ar + hw Reference [19] 13 Ar (+), Ar2(+) → Wall Reference [19] short-pulsed model. A self-consistent spatially averaged model is composed of balance equations for charged and neutral species averaged over the cross-section area of the tube.…”

“…. , 1s2 k k,j 8 Ar +Ar(+)+Ar → Ar2(+) + Ar k k,j 9 Ar2(+) + e ⇒ Ar + Ar(F ) k k,j10 Ar(F ) → Ar(1S5, 1S4, 1S3, 1S2) + hw Reference[19]…”