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EUROfusion-theory and advanced simulation coordination (E-TASC): programme and the role of high performance computing
Full text linkThe paper is a written summary of an overview oral presentation given at the 1st Spanish Fusion HPC Workshop that took place on the 27th November 2020 as an online event. Given that over the next few years ITER will move to its operation phase and the European-DEMO design will be significantly advanced, the EUROfusion consortium has initiated a coordination effort in theory and advanced simulation to address some of the challenges of the fusion research in Horizon EUROPE (2021-2027), i.e. the next EU Framework Programme for Research and Technological Development. This initiative has been called E-TASC that stands for EUROfusion-Theory and Advanced Simulation Coordination. The general and guiding principles of E-TASC are summarized in the paper. In addition, an overview of the scientific results obtained in a pilot phase (2019-2020) of E-TASC are provided while highlighting the importance of the required progress in computational methods and HPC techniques. In the initial phase, five pilot theory and simulation tasks were initiated: 1. Towards a validated predictive capability of the L-H transition and pedestal physics; 2. Electron runaway in tokamak disruptions in the presence of massive material injection; 3. Fast code for the calculation of neoclassical toroidal viscosity in stellarators and tokamaks; 4. Development of a neutral gas kinetics modular code; 5. European edge and boundary code for reactor-relevant devices. In this paper we report on recent progress made by each of these projects.</p
Challenges of modeling nanostructured materials for photocatalytic water splitting
No full textUnderstanding the water splitting mechanism in photocatalysis is a rewarding goal as it will allow producing clean fuel for a sustainable life in the future. However, identifying the photocatalytic mechanisms by modeling photoactive nanoparticles requires sophisticated computational techniques based on multiscale modeling. In this review, we will survey the strengths and drawbacks of currently available theoretical methods at different length and accuracy scales. Understanding the surface-active site through Density Functional Theory (DFT) using new, more accurate exchange–correlation functionals plays a key role for surface engineering. Larger scale dynamics of the catalyst/electrolyte interface can be treated with Molecular Dynamics albeit there is a need for more generalizations of force fields. Monte Carlo and Continuum Modeling techniques are so far not the prominent path for modeling water splitting but interest is growing due to the lower computational cost and the feasibility to compare the modeling outcome directly to experimental data. The future challenges in modeling complex nano-photocatalysts involve combining different methods in a hierarchical way so that resources are spent wisely at each length scale, as well as accounting for excited states chemistry that is important for photocatalysis, a path that will bring devices closer to the theoretical limit of photocatalytic efficiency
New insights on divertor parallel flows, E x B drifts, and fluctuations from in situ, two-dimensional probe measurement in the Tokamak à Configuration Variable
No full textIn situ, two-dimensional (2D) Langmuir probe measurements across a large part of the TCV outer divertor are reported in L-mode discharges with and without divertor baffles. This provides detailed insights into time averaged profiles, particle fluxes, and fluctuation behavior in different divertor regimes. The presence of the baffles is shown to substantially increase the divertor neutral pressure for a given upstream density and to facilitate the access to detachment, an effect that increases with plasma current. The detailed, 2D probe measurements allow for a divertor particle balance, including ion flux contributions from parallel flows and E × B drifts. The poloidal flux contribution from the latter is often comparable or even larger than the former, and the divertor parallel flow direction reverses in some conditions, pointing away from the target. In most conditions, the integrated particle flux at the outer target can be predominantly ascribed to ionization along the outer divertor leg, consistent with a closed-box approximation of the divertor. The exception is a strongly detached divertor, achieved here only with baffles, where the total poloidal ion flux even decreases towards the outer target, indicative of significant plasma recombination. The most striking observation from relative density fluctuation measurements along the outer divertor leg is the transition from poloidally uniform fluctuation levels in attached conditions to fluctuations strongly peaking near the X-point when approaching detachment.<br/
Three-dimensional modelling of sputtered materials transport in diagnostic ducts of fusion devices
No full textMigration of plasma erosion products in plasma facilities is studied experimentally and numerically within the framework of modelling transport of plasma-facing materials in the diagnostic ducts of fusion devices. Material transport simulation is discussed for two cases of low and high background neutral gas pressures. Monte Carlo software KITe was used to simulate transport at a neutral gas background pressure 0.1-0.5 Pa – typical during steady-state tokamak operation and during pressure pulses caused by edge localized modes (ELMs). The simulation approach was implemented to describe experiments at the MAGNUM-PSI facility. Fluid dynamic code FLUENT is used to simulate transport during pressure surges as high as 1000 Pa, which can occur in case of severe disruptions in tokamak plasma discharges, such as vertical displacement events (VDE) or accidental events. The hydrodynamic approach was verified in simulation of target sputtering in the QSPA plasma gun facility.<br/
On the Characterization of Membrane Transport Phenomena and Ion Exchange Capacity for Non-Aqueous Redox Flow Batteries
No full textFluid, kinetic and hybrid approaches for neutral and trace ion edge transport modelling in fusion devices
No full textNeutral gas physics and neutral interactions with the plasma are key aspects of edge plasma and divertor physics in a fusion reactor including the detachment phenomenon often seen as key to dealing with the power exhaust challenges. A full physics description of the neutral gas dynamics requires a 6D kinetic approach, potentially time dependent, where the details of the wall geometry play a substantial role, to the extent that, e.g., the subdivertor region has to be included. The Monte Carlo (MC) approach used for about 30 years in EIRENE [1], is well suited to solve these types of complex problems. Indeed, the MC approach allows simulating the 6D kinetic equation without having to store the velocity distribution on a 6D grid, at the cost of introducing statistical noise. MC also provides very good flexibility in terms of geometry and atomic and molecular (A&M) processes. However, it becomes computationally extremely demanding in high-collisional regions (HCR) as anticipated in ITER and DEMO. Parallelization on particles helps reducing the simulation wall clock time, but to provide speed-up in situations where single trajectories potentially involve a very large number of A&M events, it is important to derive a hierarchy of models in terms of accuracy and to clearly identify for what type of physics issues they provide reliable answers. It was demonstrated that advanced fluid neutral (AFN) models are very accurate in HCRs, and at least an order of magnitude faster than fully kinetic simulations. Based on these fluid models, three hybrid fluid-kinetic approaches are introduced: a spatially hybrid technique (SpH), a micro-Macro hybrid method (mMH), and an asymptotic-preserving MC (APMC) scheme, to combine the efficiency of a fluid model with the accuracy of a kinetic description. In addition, atomic and molecular ions involved in the edge plasma chemistry can also be treated kinetically within the MC solver, opening the way for further hybridisation by enabling kinetic impurity ion transport calculations. This paper aims to give an overview of methods mentioned and suggests the most prospective combinations to be developed.<br/
Scenario modelling for the Divertor Tokamak Test facility
No full textThe scenario integrated modelling is a top priority work during the design of a new tokamak, as the Divertor Tokamak Test facility (DTT) under construction at the ENEA Research Center in Frascati. The first simulations of the main baseline scenarios contributed to the optimization of the DTT project, particularly with regard to the machine size and heating systems, besides serving as reference for diagnostics design. In this paper we report the first simulations of the full power baseline scenario in the final configuration of the machine and heating mix
Reduction of pulsed particle load with dynamic pressure induced by transient recycled neutral flux
No full textFrom pulsed plasma experiments focusing on neutral pressure dependence, the impacts of a transition from a low to a high recycling target on the particle load were investigated and discussed in the linear plasma device, Magnum-PSI. Time traces of the target ion flux were mitigated in high neutral pressure cases because of a plasma-neutral interaction. On the other hand, in low neutral-pressure cases, the target ion flux indicated partial suppression in the last part of the pulse. The Langmuir probe, located 200 mm upstream from the target plate, did not exhibit such a suppression. Pulse suppression can be expected from the localized interaction between recycled neutral flux and pulsed plasma in front of the target. The mean-free paths of recycled neutral particles regarding the charge exchange with pulse ions and elastic scattering with background neutral particles were compared. Modeling using a fluid code coupled with a neutral transport code was performed, and it was concluded that dynamic pressure induced by the transient recycled neutral flux caused sufficient momentum loss to stagnate the pulsed plasma toward the target plate.<br/
Methanol Oxidation at Platinum Coated Black Titania Nanotubes and Titanium Felt Electrodes
No full textOptimized Pt-based methanol oxidation reaction (MOR) anodes are essential for commercial direct methanol fuel cells (DMFCs) and methanol electrolyzers for hydrogen production. High surface area Ti supports are known to increase Pt catalytic activity and utilization. Pt has been deposited on black titania nanotubes (bTNTs), Ti felts and, for comparison, Ti foils by a galvanic deposition process, whereby Pt(IV) from a chloroplatinate solution is spontaneously reduced to metallic Pt (at 65 ◦C) onto chemically reduced (by CaH2) TNTs (resulting in bTNTs), chemically etched (HCl + NaF) Ti felts and grinded Ti foils. All Pt/Ti-based electrodes prepared by this method showed enhanced intrinsic catalytic activity towards MOR when compared to Pt and other Pt/Ti-based catalysts. The very high/high mass specific activity of Pt/bTNTs (ca 700 mA mgPt−1 at the voltammetric peak of 5 mV s−1 in 0.5 M MeOH) and of Pt/Ti-felt (ca 60 mA mgPt−1, accordingly) make these electrodes good candidates for MOR anodes and/or reactive Gas Diffusion Layer Electrodes (GDLEs) in DMFCs and/or methanol electrolysis cells