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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 883 records · Page 49

Mobility assessment of the BCC and carbide phases in the C-Nb, C-U and Nb-U systems

Uranium carbides with refractory metal additions are considered for Gen IV nuclear reactors and nuclear thermal propulsion as fuels for their high-temperature and corrosion resistant properties. Understanding kinetic effects that dictate microstructural evolution during fabrication and operating conditions is essential to advance technological development of these fuels. This work presents the development of an atomic mobility database for C-Nb-U systems based off available experimental data supported with ab-initio methods. The mobility assessments and uncertainty quantification (using Markov chain Monte Carlo) were conducted in the Kawin software. Carbon diffusion is considered dominant, as metal diffusion is much slower, with niobium diffusion being even slower and rate limiting than uranium metal. We provide a comprehensive and self-consistent thermo-kinetic database that is validated by diffusion couple simulations through Kawin. In conclusion, this enables prediction of microstructural and phase evolution critical for the development and lifetime assessment of next generation nuclear fuels.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

On the thermal coarsening and transformation of nanoscale oxide inclusions in 316L stainless steel manufactured by laser powder bed fusion and its influence on impact toughness

The thermal evolution of nanoscale oxide inclusions in 316L stainless steel (SS) manufactured by laser powder bed fusion additive manufacturing (AM) was explored. The size, chemical composition, morphology, and distribution of the oxides were characterized as the function of heat treatment conditions. The study revealed the mechanistic driving force of the rapid oxide coarsening during recrystallization. Ostwald ripening governs oxide coarsening. The active grain boundary-oxide interaction at the early stage of recrystallization accelerated oxide coarsening via enhanced solute diffusion along grain boundaries. Pipe diffusion along dislocation cellular boundaries has a negligible contribution to oxide coarsening. At high temperatures (T> 1065 °C), although lattice diffusion primarily controlled the oxide growth, the contribution from the grain-boundary diffusion was necessary. The transformation from MnSiO 3 to CrMn 2 O 4 took place in the un-recrystallized grains but was not observed when recrystallization started. The interaction of grain boundary and oxides during recrystallization resulted in a high fraction of oxides accumulated at grain boundaries. While oxide coarsening does not significantly alter the toughness value, grain-boundary oxides promote microvoid formation and intergranular fracture under Charpy impact in the recrystallized AM 316L SS.

36 MATERIALS SCIENCE↗

Copper Outdiffusion from Copper-Plated Solar Cell Contacts during Damp Heat Exposure

Plated copper (Cu) contacts for silicon (Si) solar cells are an attractive alternative material to conventional screenprinted silver, but there are unresolved questions on the long-term integrity of plated contact structures. Here, in this work, we perform characterization on plated Cu contacts from encapsulated cells that were degraded during extended exposure to damp heat (DH) stress. First, using energy-dispersive X-ray spectroscopy, we find evidence of Cu outdiffusion upward through capping layers made of both tin and silver applied with light-induced plating, resulting in a layer of Cu on the outer contact surface. We hypothesize that if Cu is mobile in the module, it may eventually find some route by which to enter the Si cells where it can degrade performance. Subsequently, in several types of Cu-plated, DH-degraded cells, secondary ion mass spectrometry detects elevated levels of Cu at the Si surface and in the Si cell bulk, which suggests that Cu can indeed migrate from contacts into Si over the course of DH stress.

14 SOLAR ENERGY↗

Solution-phase p-type doping of highly enriched semiconducting single-walled carbon nanotubes for thermoelectric thin films

Single-walled carbon nanotubes (SWCNTs) are attractive materials for next-generation energy-harvesting technologies, including thermoelectric generators, due to their tunable opto-electronic properties and high charge carrier mobilities. Controlling the Fermi level within these unique 1D nanomaterials is often afforded by charge transfer interactions between SWCNTs and electron or hole accepting species. Conventional methods to dope SWCNT networks typically involve the diffusion of molecular redox dopant species into solid-state thin films, but solution-phase doping could potentially provide routes and/or benefits for charge carrier transport, scalability, and stability. Here, we develop a methodology for solution-phase doping of polymer-wrapped, highly enriched semiconducting SWCNTs using a p-type charge transfer dopant, F4TCNQ. This allows doped SWCNT inks to be cast into thin films without the need for additional post-deposition doping treatments. We demonstrate that the introduction of the dopant at varying stages of the SWCNT dispersion process impacts the ultimate thermoelectric performance and observe that the dopant alters the polymer selectivity for semiconducting vs metallic SWCNTs. In contrast to dense semiconducting polymer films, where solution-phase doping typically leads to disrupted morphologies and poorer TE performance than solid-state doping, thin films of solution-doped s-SWCNTs perform similarly to their solid-state doped counterparts. Interestingly, our results also suggest that solution-phase F4TCNQ doping leads to fully ionized and dimerized F4TCNQ anions in solid-state films that are not observed in films doped with F4TCNQ after deposition. Our results provide a framework for the application of solution-phase doping to a broad array of high-performance SWCNT-based thermoelectric materials and devices that may require high-throughput deposition techniques.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

An Investigation of the Ionic Conductivity and Species Crossover of Lithiated Nafion 117 in Nonaqueous Electrolytes

Nonaqueous redox flow batteries are a fast-growing area of research and development motivated by the need to develop lowcost energy storage systems. The identification of a highly conductive, yet selective membrane, is of paramount importance to enabling such a technology. We report the swelling behavior, ionic conductivity, and species crossover of lithiated Nafion 117 membranes immersed in three nonaqueous electrolytes (PC, PC : EC, and DMSO). Our results show that solvent volume fraction within the membrane has the greatest effect on both conductivity and crossover. An approximate linear relationship between diffusive crossover of neutral redox species (ferrocene) and the ionic conductivity of membrane was observed. As a secondary effect, the charge on redox species modifies crossover rates in accordance with Donnan exclusion. The selectivity of membrane is derived mathematically and compared to experimental results reported here. The relatively low selectivity for lithiated Nafion 117 in nonaqueous conditions suggests that new membranes are required for competitive nonaqueous redox flow batteries to be realized. Potential design rules are suggested for the future membrane engineering work.

25 ENERGY STORAGE↗

Prediction and Analysis of Utah FORGE Injection Activities using a Coupled Thermo-hydro-mechanical and Earthquake (THM+E) Modeling Workflow

A coupled thermo-hydro-mechanical (THM) numerical workflow that is capable of modeling seismic slip is critical for the successful development of enhanced geothermal systems (EGS). By integrating key physical processes, this workflow enables accurate simulation of temperature and pressure diffusions, stress changes, and induced seismicity. As a result, it serves as a vital tool for predicting induced seismicity and optimizing reservoir stimulation strategies. The Utah FORGE (Frontier Observatory for Research in Geothermal Energy) project, located near Milford, Utah, is a U.S. Department of Energy initiative aimed at advancing EGS technology. In April 2024, eight new stimulation stages (Stages 3R-10) were conducted in well 16A (injection well) subsequent to the first series of stimulation (Stages 1-3) performed in April, 2022. To monitor the induced seismicity, geophones were deployed in wells 58-32, 56-32, and 78B-32, while fiber optic cables were also installed in wells 16B, 78-32, and 78B-32 to collect microseismic data and detect frac hits Preliminary analyses of microseismic catalogs and fiber optic data suggest that the stimulated fractures in Stages 3R–6 closely align with that generated during Stage 3, indicating that the new stimulations were likely reactivating the previously stimulated fracture. To better understand the underlying process, a comprehensive modeling approach that can accurately capture thermal, hydrological, mechanical, and seismic responses is essential. In this work, we propose and utilize a coupled thermo-hydro-mechanical and earthquake (THM+E) simulation workflow to numerically investigate the stimulation activities on well 16A. The specific objective is to confirm whether the new stimulation stages (Stages 3R–6) reactivated fractures previously stimulated during Stage 3. For this purpose, we perform THM+E simulations individually for Stages 3, 3R, 4, and 5, incorporating the discrete fracture networks (DFNs) created by the plane-fitting technique based on the microseismic catalogs. The simulation workflow consists of two separate models: a THM model and an earthquake model, coupled in a one-way manner. Detailed descriptions of the workflow are provided in Section 3. Simulation results are presented in terms of injection pressure, permeability evolution, and predicted seismic catalogs, which are then compared with field data for further analyses. This report is structured as follows. In Section 2, we present detailed analyses of the field data and propose the hypothesis that the new stimulation stages (Stages 3R–6) were probably reactivating the previously stimulated fractures in Stage 3. In Section 3, we introduce the coupled THM+E workflow and the problem setup to validate our hypothesis, followed by the simulation results for each stage in Section 4. Meanwhile, discussions are included to analyze the model predictions and their comparison with field data. Lastly, we conclude the report and outline future plans in Section 5.

15 GEOTHERMAL ENERGY↗

Aerosol detection efficiency in inductively coupled plasma mass spectrometry

We used an electrostatic size classification technique to segregate particles of known composition prior to being injected into an inductively coupled plasma mass spectrometer (ICP-MS). Moreover, we counted size-segregated particles with a condensation nuclei counter as well as sampled with an ICP-MS. By injecting particles of known size, composition, and aerosol concentration into the ICP-MS, efficiencies of the order of magnitude aerosol detection were calculated, and the particle size dependencies for volatile and refractory species were quantified. Similar to laser ablation ICP-MS, aerosol detection efficiency was defined as the rate at which atoms were detected in the ICP-MS normalized by the rate at which atoms were injected in the form of particles. This method adds valuable insight into the development of technologies like laser ablation ICP-MS where aerosol particles (of relatively unknown size and gas concentration) are generated during ablation and then transported into the plasma of an ICP-MS. In this study, we characterized aerosol detection efficiencies of volatile species gold and silver along with refractory species aluminum oxide, cerium oxide, and yttrium oxide. Aerosols were generated with electrical mobility diameters ranging from 100 to 1000 nm. In general, it was observed that refractory species had lower aerosol detection efficiencies than volatile species, and there were strong dependencies on particle size and plasma torch residence time. Volatile species showed a distinct transition point at which aerosol detection efficiency began decreasing with increasing particle size. This critical diameter indicated the largest particle size for which complete particle detection should be expected and agreed with theories published in other works. Aerosol detection efficiencies also displayed power law dependencies on particle size. Aerosol detection efficiencies ranged from 10 -5 to 10 -11 . Free molecular heat and mass transfer theory was applied, but evaporative phenomena were not sufficient to explain the dependence of aerosol detection on particle diameter. Additional work is needed to correlate experimental data with theory for metal-oxides where thermodynamic property data are sparse relative to pure elements. Finally, when matrix effects and the diffusion of ions inside the plasma were considered, mass loading was concluded to have had an effect on the dependence of detection efficiency on particle diameter.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dynamic and static corrosion of chromium-alumina refractory in simulated nuclear waste glass

Monofrax® K-3, a chromium–alumina refractory, is widely used in nuclear waste glass melters due to its high durability. However, aggressive vitrification conditions still lead to corrosion that limits melter lifespan. Here, this study investigates two key corrosion modes, subsurface and melt-line corrosion, under static and dynamic conditions, using a custom setup enabling precise control of melt velocity and temperature. Experimental results, interpreted using diffusion-limited dissolution models, show that (i) subsurface corrosion increases by approximately 10% per mm/s increase in melt velocity, while melt-line corrosion remains virtually unaffected, (ii) corrosion rate dependence on temperature is inversely proportional to melt viscosity, and (iii) glass composition affects both corrosion modes similarly, based on Cr 2 O 3 , Al 2 O 3 , and alkali contents. The experimental data also allowed the determination of diffusion coefficients of major dissolving species, which were found to be consistent between the melt-line and subsurface corrosion models, indicating their suitability for future CFD studies.

12 - MGMT OF RADIOACTIVE AND NON-RADIOACTIVE WASTE↗

Solution-Phase Growth of Cu Nanowires with Aspect Ratios Greater Than 1000: Multiscale Theory

Penta-twinned metal nanowires are finding widespread application in existing and emerging technologies. However, little is known about their growth mechanisms. Here, we probe the origins of chloride- and alkylamine-mediated, solution-phase growth of penta-twinned Cu nanowires from first principles using multi-scale theory. Using quantum density functional theory (DFT) calculations, we characterize the binding and surface diffusion of Cu atoms on chlorine-covered Cu(100) and Cu(111) surfaces. We find stronger binding and slower diffusion of Cu atoms on chlorinated Cu(111) than on chlorinated Cu(100) – a reversal of the trend for bare Cu surfaces. We also probe inter-facet diffusion and find this proceeds faster from Cu(100) to Cu(111) than the reverse. Using the DFT rates for hopping between individual sites at Ångstrom scales, we calculate coarse-grained, inter-facet rates for nanowires of various lengths – up to hundreds of μm – and diameters in the 10-nm range. We predict nanowires with aspect ratios around 100 based on surface diffusion, alone. We also account for the influence of a self-assembled alkylamine layer that covers most of the {100} facets, but is absent or thin and disordered on the {111} facets and in an “end zone” near the {100}-{111} boundary. With an end zone, we predict a wide range of nanowire aspect ratios in the experimental ranges. Our work reveals the mechanisms by which a halide – chloride – promotes the growth of high-aspect-ratio nanowires.

36 MATERIALS SCIENCE↗

Investigation of the interaction between competing types of nondiffusive transport in drift wave turbulence

Radial transport in turbulence dominated tokamak plasmas has been observed to deviate from classical diffusion in certain regimes relevant for magnetic confinement fusion. These situations at least include near-marginal turbulence, where radial transport becomes superdiffusive and mediated by elongated radial structures (or avalanches) and transport across radially sheared poloidal flows, where radial subdiffusion often ensues. In this paper, the interaction between very different physical ingredients responsible for these two types of nondiffusive dynamics (namely, turbulent profile relaxation close to a local threshold and the interaction with radially sheared zonal flows) is studied in detail in the context of a simple two-dimensional electrostatic plasma fluid turbulence model based on the dissipative trapped electron mode. It is shown that, depending on the relative relevance of each of these ingredients, which can be tuned in various ways, a variety of non-diffusive radial transport behaviors can be found in the system. The results also illustrate the fact that the classical diffusion paradigm is often insufficient to describe turbulent transport in systems with self-generated flows and turbulent profile relaxations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Ultra-selective CANAL Polymers for Hydrogen-based Membrane Separations after Long-Term Aging

Hydrogen is a critically important molecule in the chemicals and energy industries, driving the need for efficient purification technologies such as membrane-based separations. However, polymer membranes often suffer from physical aging, leading to decreased gas permeability over time. This study leverages the unique aging behavior of contorted microporous polymers, synthesized via catalytic arene-norbornene annulation (CANAL) polymerization, to enhance molecular sieving for H 2 separations. While prior studies demonstrated a 1000% increase in H 2 /CH 4 selectivity with minimal permeability loss over 150 days, we extend this investigation to hyperaged (∼1 year) CANAL polymers and evaluate their performance under various conditions of industrial relevance. We report a remarkable 6100% increase in H 2 /CH 4 selectivity and a 2400% improvement in H 2 /N 2 selectivity, with only a 55% decline in H 2 permeability. These membranes exhibit excellent long-term stability in binary and ternary gas mixtures and at elevated temperatures. Additionally, extended aging enhances H 2 /CO 2 selectivity beyond the 2008 upper bound due to improved size-sieving. High-temperature permeation experiments and grand canonical Monte Carlo simulations reveal that H 2 permeability increases from 570 to 3500 barrer as the temperature rises from 35 °C to 190 °C, while H 2 /CO 2 selectivity declines from 14 to 3 due to the higher diffusion activation energy of CO 2 . Despite this tradeoff, hyperaged CANAL membranes maintain performance beyond the 200 °C upper bound, having selectivity–permeability performance comparable to many state-of-the-art membranes for H 2 /CO 2 separations. As a result, this study highlights the robustness and industrial viability of ultra-selective CANAL polymers for hydrogen purification, contributing to advancements in clean energy and sustainable separation technologies.

36 MATERIALS SCIENCE↗

From Micro-environments to Macroscopic Effects: How the Alkaline Hydrogen Evolution Reaction Drives Cu Cathodic Corrosion

Cathodic corrosion of copper (Cu) has posed a significant challenge for over a century, impeding various technological progresses such as electrochemical conversion of CO 2 (eCO 2 RR) into fuels and other value-added carbon products. Here, in this study, employing a combined Density Functional Theory (DFT) and kinetic Monte Carlo (kMC) simulation approach, we delve into the atomistic level mechanism driving this phenomenon in Cu. Our hypothesis posits the pivotal role of alkaline hydrogen evolution reaction (HER) in facilitating cathodic corrosion in Cu. We rigorously develop a pH-dependent hydroxide (OH) adsorption mechanism and calculate the equilibrium OH coverage (𝜃 OH ) at varying pH levels, the thermodynamic stability of subsurface oxygen (O sub ), as well as the Cu-vacancy mediated diffusion of subsurface oxygens (O sub ). Through comprehensive analysis, we establish correlation among various microenvironments, including oxygen diffusion in subsurface layers, pH-dependent OH adsorption, and Cu dissolution into the electrolyte as (Cu-OH) complexes. Furthermore, our investigation explores the correlation between surface coordination environment of active sites and cathodic corrosion of Cu. Finally, by integrating DFT-derived thermodynamic data into a kMC model, we successfully predict the formation of experimentally observed corrosion pits on Cu-surfaces. This combined approach not only advances our fundamental understanding of Cu cathodic corrosion but also offers insights crucial for developing effective corrosion mitigation strategies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

High‐Asymmetry Metasurface: A New Solution for Terahertz Resonance via Active Learning‐Augmented Diffusion Model

Terahertz (THz) metamaterials with high‐figure‐of‐merit (high‐FoM) performance resonance are essential for advancing sensors, detectors, and imagers. Conventional designs focus on symmetric or low‐asymmetry geometric structures, leaving high‐asymmetry designs largely unexplored due to the inefficiency of trial‐and‐error‐based rational design. Recent deep learning techniques offer automation and acceleration but are constrained by the need for large datasets inherent to their data‐driven nature. Here, a novel prior knowledge‐guided generative model augmented by a physics‐constrained active learning mechanism to design high‐asymmetry metamaterials. An advanced diffusion model learns features from a small set of classical structures with high‐FoM THz resonance and generates new high‐asymmetry structures. To mitigate the limited number of classical structures, the generated high‐asymmetry structures are actively selected and integrated into the initial training dataset based on their physical characteristics. Experimental results demonstrate the superior resonance performance of the generated high‐asymmetry metamaterials over classical designs, exhibiting improvements exceeding 30% in key resonance metrics. Remarkably, this performance is attained using only 68 classical structures as the initial training dataset, significantly reducing the data requirements for deep learning‐based metamaterial design. The proposed scheme for generating high‐asymmetry structures provides a new effective and efficient solution for high‐FoM resonance, expanding applications in high‐sensitivity THz metadevices.

diffusion model↗

Developing a predictive model for the chemical composition of soot nanoparticles

In order to provide the scientific foundation to enable technology breakthroughs in transportation fuel, it is important to develop a combustion modeling capability to optimize the operation and design of evolving fuels in advanced engines for transportation applications. The goal of this proposal is to develop a validated predictive model to describe the chemical composition of soot nanoparticles in premixed and diffusion flames. Atomistic studies in conjunction with state-of-the-art experiments are the distinguishing characteristics of this unique interdisciplinary effort. The modeling effort has been conducted at the University of Michigan by Prof. A. Violi. The experimental work has entailed a series of studies using different techniques to analyze gas-phase soot precursor chemistry and soot particle production in premixed and diffusion flames. Measurements have provided spatial distributions of polycyclic aromatic hydrocarbons and other gas-phase species and size and composition of incipient soot nanoparticles for comparison with model results. The experimental team includes Dr. N. Hansen and H. Michelsen at Sandia National Labs' Combustion Research Facility, and Dr. K. Wilson as collaborator at Lawrence Berkeley National Lab's Advanced Light Source. Our results show that the chemical and physical properties of nanoparticles affect the coagulation behavior in soot formation, and our results on an experimentally validated, predictive model for the chemical composition of soot nanoparticles will not only enhance our understanding of soot formation since but will also allow the prediction of particle size distributions under combustion conditions. These results provide a novel description of soot formation based on physical and chemical properties of the particles for use in the next generation of soot models and an enhanced capability for facilitating the design of alternative fuels and the engines they will power.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Tuning the Adsorption Properties of Metal–Organic Frameworks through Coadsorbed Ammonia

In this study, we report a novel strategy to increase the gas adsorption selectivity of metal organic framework materials by coadsorbing another molecular species. Specifically, we find that addition of tightly bound NH 3 molecules in the well-known metal–organic framework MOF-74 dramatically alters its adsorption behavior of C 2 H 2 and C 2 H 4 . Combining in situ infrared spectroscopy and ab initio calculations, we find that—as a result of coadsorbed NH 3 molecules attaching to the open metal sites—C 2 H 2 binds more strongly and diffuses much faster than C 2 H 4 , occupying the available space adjacent to metal-bound NH 3 molecules. Most remarkably, C 2 H 4 is now almost completely excluded from entering the MOF once C 2 H 2 has been loaded. This finding dispels the widespread belief that strongly coadsorbed species in nanoporous materials always undermine their performance in adsorbing or separating weakly bound target molecules. Furthermore, it suggests a new route to tune the adsorption behavior of MOF materials through harnessing the interactions among coadsorbed guests.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Study of the parametric dependence of linear and nonlinear microtearing modes in conventional tokamak discharges

We see that a reduced transport model for microtearing modes is developed for use in integrated predictive modeling studies, employing a unified fluid/kinetic approach to derive the nonlinear dispersion relation. This approach advances the kinetic description and allows the inclusion of nonlinear effects due to magnetic fluctuations. In this numerical study, the dependence of the microtearing mode real frequency and growth rate on plasma parameters and on DIII-D like L-mode and H-mode plasma profiles is examined. The magnetic fluctuation strength as well as electron thermal diffusivity due to microtearing modes is computed. The saturated amplitude of the magnetic fluctuations is calculated utilizing numerically determined microtearing mode eigenvalues in the nonlinear microtearing modes envelope equation. It is found that the electron temperature gradient in the presence of moderate collision frequency is required for the microtearing mode to become unstable. The effects of small and large collisionality and small and large wavenumbers on microtearing modes are found to be stabilizing, while the effects of density gradient, plasma beta, low current density, and large magnetic shear are found to be destabilizing. The microtearing mode growth rate, magnetic fluctuation strength, as well as electron thermal diffusivity is found to be larger in the H-mode plasma than in the L-mode plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Drift turbulence, particle transport, and anomalous dissipation at the reconnecting magnetopause

Here, using fully kinetic 3D simulations, the reconnection dynamics of asymmetric current sheets are examined at the Earth's magnetopause. The plasma parameters are selected to model MMS magnetopause diffusion region crossings with guide fields of 0.1, 0.4, and 1 of the reconnecting magnetosheath field. In each case, strong drift-wave fluctuations are observed in the lower-hybrid frequency range at the steep density gradient across the magnetospheric separatrix. These fluctuations give rise to cross-field electron particle transport. In addition, this turbulent mixing leads to significantly enhanced electron parallel heating in comparison to 2D simulations. We study three different methods of quantifying the anomalous dissipation produced by the drift fluctuations, based on spatial averaging, temporal averaging, and temporal averaging followed by integrating along magnetic field lines. A comparison of different methods reveals complications in identifying and measuring the anomalous dissipation. Nevertheless, the anomalous dissipation from short wavelength drift fluctuations appears weak for each case, and the reconnection rates observed in 3D are nearly the same as in 2D models. Finally, the 3D simulations feature a number of interesting new features that are consistent with recent MMS observations, including cold beams of magnetosheath electrons that penetrate into the hotter magnetospheric inflow, the related observation of decreasing temperature in regions of increasing total density, and an effective turbulent diffusion coefficient that agrees with predictions from quasi-linear theory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗