A general description of the mathematical and numerical formulations used in modern numerical reactive transport codes relevant for subsurface environmental simulations is presented. The formulations are followed by short descriptions of commonly used and available subsurface simulators that consider continuum representations of flow, transport, and reactions in porous media. These formulations are applicable to most of the subsurface environmental benchmark problems included in this special issue. The list of codes described briefly here includes PHREEQC, HPx, PHT3D, OpenGeoSys (OGS), HYTEC, ORCHESTRA, TOUGHREACT, eSTOMP, HYDROGEOCHEM, CrunchFlow, MIN3P, and PFLOTRAN. The descriptions include a C. I. Steefel ( ) · B. Arora · S. Molins · N. Spycher

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Detachment, an important mechanism for reducing target heat deposition, is achieved through reductions in power, particle and momentum; which are induced through plasma–atom and plasma–molecule interactions. Experimental research in how those reactions precisely contribute to detachment is limited. Both plasma–atom as well as plasma–molecule interactions can result in excited hydrogen atoms which emit atomic line emission. In this work, we investigate a new Balmer Spectroscopy technique for Plasma–Molecule Interaction—BaSPMI. This first disentangles the Balmer line emission from the various plasma–atom and plasma–molecule interactions and secondly quantifies their contributions to particle (ionisation and recombination) and power balance (radiative power losses). Its performance is verified using synthetic diagnostic techniques of both attached and detached TCV and MAST-U SOLPS-ITER simulations. We find that H 2 plasma chemistry involving H 2 + and/or H − can substantially elevate the Hα emission during detachment, which we show is an important precursor for Molecular Activated Recombination. An example illustration analysis of the full BaSPMI technique shows that the hydrogenic line series, even Lyα as well as the medium-n Balmer lines, can be significantly influenced by plasma–molecule interactions by tens ofpercent. That has important implications for using atomic hydrogen spectroscopy for diagnosing divertor plasmas.

This paper shows experimental results from the TCV tokamak that indicate plasma-molecule interactions involving D + 2 and possibly D − play an important role as sinks of energy (through hydrogenic radiation as well as dissociation) and particles during divertor detachment if low target temperatures (< 3 eV) are achieved. Both molecular activated recombination (MAR) and ion source reduction due to a power limitation effect are shown to be important in reducing the ion target flux during a core density ramp. In contrast, the electron-ion recombination (EIR) ion sink is too small to play an important role in reducing the ion target flux. MAR or EIR do not occur during N 2 seeding induced detachment as the target temperatures are not sufficiently low.The impact of D + 2 is shown to be underestimated in present (vibrationally unresolved) SOLPS-ITER simulations, which could result from an underestimatedThe converged SOLPS-ITER simulations are post-processed with alternative reaction rates, resulting in considerable contributions of D + 2 to particle and power losses as well as dissociation below the D 2 dissociation area. Those findings are in quantitative agreement with the experimental results.

This paper shows experimental results from the TCV tokamak that indicate plasma-molecule interactions involving D + 2 and possibly D − play an important role as sinks of energy (through hydrogenic radiation as well as dissociation) and particles during divertor detachment if low target temperatures (< 3 eV) are achieved. Both molecular activated recombination (MAR) and ion source reduction due to a power limitation effect are shown to be important in reducing the ion target flux during a density ramp. In contrast, the electron-ion recombination (EIR) ion sink is too small to play an important role in reducing the ion target flux. MAR or EIR do not occur during N 2 seeding induced detachment as the target temperatures are not sufficiently low.The impact of D + 2 is shown to be underestimated in present (vibrationally unresolved) SOLPS-ITER simulations, which could result from an underestimated D 2 + D + → D + 2 + D rate. The converged SOLPS-ITER simulations are post-processed with alternative reaction rates, resulting in considerable contributions of D + 2 to particle and power losses as well as dissociation below the D 2 dissociation area. Those findings are in quantitative agreement with the experimental results.