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At least 145 records · Page 8

MCNPy

SAND2026-20425O MCNPy runs and analyzes simulations from MCNP, a software that models radiation transport of neutrons and gamma rays. MCNPy uses Python to start MCNP, retrieve event data files, and convert them into graph structures for detailed analysis. It offers visualization tools, including 2D views of particle histories, making complex simulation data easier to interpret for researchers and engineers. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

Nowack, Aaron [Sandia National Lab. (SNL-CA), Live↗

Real Space and Time Imaging of Collective Headgroup Dipole Motions in Zwitterionic Lipid Bilayers

Lipid bilayers are supramolecular structures responsible for a range of processes, such as transmembrane transport of ions and solutes, and sorting and replication of genetic materials, to name just a few. Some of these processes are transient and currently, cannot be visualized in real space and time. Here, we developed an approach using 1D, 2D, and 3D Van Hove correlation functions to image collective headgroup dipole motions in zwitterionic phospholipid bilayers. We show that both 2D and 3D spatiotemporal images of headgroup dipoles are consistent with commonly understood dynamic features of fluids. However, analysis of the 1D Van Hove function reveals lateral transient and re-emergent collective dynamics of the headgroup dipoles—occurring at picosecond time scales—that transmit and dissipate heat at longer times, due to relaxation processes. At the same time, the headgroup dipoles also generate membrane surface undulations due a collective tilting of the headgroup dipoles. A continuous intensity band of headgroup dipole spatiotemporal correlations—at nanometer length and nanosecond time scales—indicates that dipoles undergo stretching and squeezing elastic deformations. Importantly, the above mentioned intrinsic headgroup dipole motions can be externally stimulated at GHz-frequency scale, enhancing their flexoelectric and piezoelectric capabilities (i.e., increased conversion efficiency of mechanical energy into electric energy). In conclusion, we discuss how lipid membranes can provide molecular-level insights about biological learning and memory, and as platforms for the development of the next generation of neuromorphic computers.

59 BASIC BIOLOGICAL SCIENCES↗

Structural dynamics in the water and proton channels of photosystem II during the S2 to S3 transition

Abstract Light-driven oxidation of water to molecular oxygen is catalyzed by the oxygen-evolving complex (OEC) in Photosystem II (PS II). This multi-electron, multi-proton catalysis requires the transport of two water molecules to and four protons from the OEC. A high-resolution 1.89 Å structure obtained by averaging all the S states and refining the data of various time points during the S 2 to S 3 transition has provided better visualization of the potential pathways for substrate water insertion and proton release. Our results indicate that the O1 channel is the likely water intake pathway, and the Cl1 channel is the likely proton release pathway based on the structural rearrangements of water molecules and amino acid side chains along these channels. In particular in the Cl1 channel, we suggest that residue D1-E65 serves as a gate for proton transport by minimizing the back reaction. The results show that the water oxidation reaction at the OEC is well coordinated with the amino acid side chains and the H-bonding network over the entire length of the channels, which is essential in shuttling substrate waters and protons.

59 BASIC BIOLOGICAL SCIENCES↗

Reactive Flows in Porous Media: Challenges in Theoretical and Numerical Methods

We review theoretical and computational research, primarily from the past 10 years, addressing the flow of reactive fluids in porous media. The focus is on systems where chemical reactions at the solid–fluid interface cause dissolution of the surrounding porous matrix, creating nonlinear feedback mechanisms that can often lead to greatly enhanced permeability. Here, we discuss insights into the evolution of geological forms that can be inferred from these feedback mechanisms, as well as some geotechnical applications such as enhanced oil recovery, hydraulic fracturing, and carbon sequestration. Until recently, most practical applications of reactive transport have been based on Darcy-scale modeling, where averaged equations for the flow and reactant transport are solved. We summarize the successes and limitations of volume averaging, which leads to Darcy-scale equations, as an introduction to pore-scale modeling. Pore-scale modeling is computationally intensive but offers new insights as well as tests of averaging theories and pore-network models. We include recent research devoted to validation of pore-scale simulations, particularly the use of visual observations from microfluidic experiments.

wormhole formation↗

Uncertainty quantification and propagation in lithium-ion battery electrodes using bayesian convolutional neural networks

The complex nature of manufacturing processes stipulates electrodes to possess high variability with increased heterogeneity during production. X-ray computed tomography imaging has proved to be critical in visualizing the complicated stochastic particle distribution of as-manufactured electrodes in lithium-ion batteries. However, accurate prediction of their electrochemical performance necessitates precise evaluation of kinetic and transport properties from real electrodes. Image segmentation that characterizes voxels to particle/pore phase is often meticulous and fraught with subjectivity owing to a myriad of unconstrained choices and filter algorithms. Here we utilize a Bayesian convolutional neural network to tackle segmentation subjectivity and quantify its pertinent uncertainties. Otsu inter-variance and Blind/Referenceless Imaging Spatial Quality Evaluator are used to assess the relative image quality of grayscale tomograms, thus evaluating the uncertainty in the derived microstructural attributes. We analyze how image uncertainty is correlated with the uncertainties and magnitude of kinetic and transport properties of an electrode, further identifying pathways of uncertainty propagation within microstructural attributes. The coupled effect of spatial heterogeneity and microstructural anisotropy on the uncertainty quantification of transport parameters is also understood. This work demonstrates a novel methodology to extract microstructural descriptors from real electrode images through quantification of associated uncertainties and discerning the relative strength of their propagation, thus facilitating feedback to manufacturing processes from accurate image based electrochemical simulations.

25 ENERGY STORAGE↗

Imaging of Electrothermal Filament Formation in a Mott Insulator

Resistive switching—the current- and voltage-induced change of electrical resistance—is at the core of memristive devices, which play an essential role in the emerging field of neuromorphic computing. This study is about resistive switching in a Mott insulator, which undergoes a thermally driven metal-to-insulator transition. Two distinct switching mechanisms are reported for such a system: electric-field-driven resistive switching and electrothermal resistive switching. The latter results from an instability caused by Joule heating. Here, we present the visualization of the reversible resistive switching in a planar V 2 O 3 thin-film device using high-resolution wide-field microscopy in combination with electric transport measurements. We investigate the interaction of the electrothermal instability with the strain-induced spontaneous phase separation in the V 2 O 3 thin film at the Mott transition. The photomicrographs show the formation of a narrow metallic filament with a minimum width ≲500 nm. Although the filament formation and the overall shape of the current-voltage characteristics (IVCs) are typical of an electrothermal breakdown, we also observe atypical effects such as oblique filaments, filament splitting, and hysteretic IVCs with sawtoothlike jumps at high currents in the low-resistance regime. We are able to reproduce the experimental results in a numerical model based on a two-dimensional resistor network. This model demonstrates that resistive switching in this case is indeed electrothermal and that the intrinsic heterogeneity is responsible for the atypical effects. This heterogeneity is strongly influenced by strain, thereby establishing a link between switching dynamics and structural properties.

42 ENGINEERING↗

Visualizing Anisotropic Oxygen Diffusion in Ceria under Activated Conditions

Oxygen reactivity plays a key role in the performance of ceria-based catalysts. Aberration-corrected transmission electron microscopy and molecular dynamics simulations were used to study the oxygen atom diffusion in ceria under activated conditions. Reactive oxygen atom and its real-time diffusion were visualized. Additionally, the interplay between cerium and oxygen atoms originating from a Coulomb interaction was revealed by the out-of-plane buckling of cerium atoms associated with oxygen transport. Anisotropic oxygen atom diffusion that depends on crystal orientations was discovered, demonstrating a preferential [001] crystallographic diffusion pathway. These findings reveal prospects for applications of anisotropic orientation-relevant fluorite-structured oxides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tuning Catalyst Activation and Utilization Via Controlled Electrode Patterning for Low-Loading and High-Efficiency Water Electrolyzers

An anode electrode concept of thin catalyst-coated liquid/gas diffusion layers (CCLGDLs), by integrating Ir catalysts with Ti thin tunable LGDLs with facile electroplating in proton exchange membrane electrolyzer cells (PEMECs), is proposed. The CCLGDL design with only 0.08 mg Ir cm -2 can achieve comparative cell performances to the conventional commercial electrode design, saving ~97% Ir catalyst and augmenting a catalyst utilization to ~24 times. CCLGDLs with regulated patterns enable insight into how pattern morphology impacts reaction kinetics and catalyst utilization in PEMECs. A specially designed two-sided transparent reaction-visible cell assists the in situ visualization of the PEM/electrode reaction interface for the first time. Oxygen gas is observed accumulating at the reaction interface, limiting the active area and increasing the cell impedances. In this work, it is demonstrated that mass transport in PEMECs can be modified by tuning CCLGDL patterns, thus improving the catalyst activation and utilization. The CCLGDL concept promises a future electrode design strategy with a simplified fabrication process and enhanced catalyst utilization. Furthermore, the CCLGDL concept also shows great potential in being a powerful tool for in situ reaction interface research in PEMECs and other energy conversion devices with solid polymer electrolytes.

08 HYDROGEN↗

Solid-State Ionic Rectification in Perovskite Nanowire Heterostructures

Halide perovskites have attracted increasing research attention with regard to their potential for optoelectronic applications. Because of its low activation energy, ion migration is implicated in the long-term stability and many unusual transport behaviors of halide perovskite devices. However, direct observation and precise control of the ionic transport in halide perovskite crystals remain challenging. Here, we have designed an axial CsPbBr 3 -CsPbCl 3 nanowire heterostructure, in which electric-field-induced halide ion migration was clearly visualized and quantified. We demonstrated that halide ion migration is dependent on the applied electric field and exhibits ionic rectification in this solid-state system, which is due to the nonuniform distribution of the ionic vacancies in the nanowire that results from a competition between electrical screening and their creation/destruction at the electrodes' interfaces. Furthermore, the asymmetric heterostructure characteristics add an additional knob to control the ion movement in the design of advanced ionic circuits with halide perovskites as building blocks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Stochastic Neutronics Primer (Volume I)

The purpose of this document is to introduce the elementary concepts and to build a concrete understanding of the stochastic theory of neutron transport to the motivated undergraduate student, the Ph.D. engineer/physicist/mathematician, and the staff scientist or professor learning yet another new skill. The authors understand that there are many learning types- from visual to analytical to repetitive to word-based to analogy-based (and combinations thereof)- and so we have tasked ourselves with providing as many representations as possible within to ensure every reader a fruitful endeavor. This document is written as a set of chapters that continually build upon the previous chapter. In this chapter, we provide the discussion, motivation, and background topics for the remainder of the text.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Investigation of Correlation Methods for Use in Criticality Safety

Although their adoption by practitioners has been limited, the introduction of similarity indices in criticality safety was a major step forward in reducing the reliance on expert judgement in discerning applicable experiments for the validation of new appliations in criticality safety analyses. Similarity indices have been successfully employed in bias trending and data assimilation techniques, but it is often unclear which acceptance criteria should be used. In their 2004 paper, Broadhead et al. specify the most widely used similarity parameter, ck, as an acceptance cutoff at 0.9. (Broadhead et al., ”Sensitivity and Uncertainty-Based Criticality Safety Validation Techniques,” Nucl. Sci. Eng. 146, 340–366, 2004). Experiments with a ck < 0.9 are often not considered applicable for code validation. This heuristic is based on quantitative studies and engineering judgement, but in some cases, experiments with ck < 0.9 can be used to accurately estimate computational bias. This suggests that further analysis is needed to determine what components of ck are driving applicability and accuracy in bias estimation. For cases in which applicable experiments may not be available (as is the case with UF6 transport canisters), understanding what distinguishes experiments in providing adequate bias estimates aside from just the similarity index is particularly necessary. To further the goal to better interpret ck values, several visualization tools were developed to assist in the investigation of which components of ck are driving applicability.

ck↗

Quantifying Properties for a Mechanistic, Predictive Understanding of Aqueous Impact on Aging of Medium and Low Voltage AC and DC Cabling in Nuclear Power Plants

To address the gap in knowledge in understanding degradation in relevant service conditions, this project aimed to develop a mechanistic, predictive model of medium and low voltage cable failure based on the primary environmental degradation parameters of aqueous immersion time, temperature, and the oxidation extent. To do so, we took a two-fold approach toward evaluating degradation as related to the aqueous condition. First, we evaluated the chemical, mechanical, and electrical properties of polymers that comprise the cabling insulation under varied aqueous conditions at different temperatures. Secondly, we evaluated the performance of insulation materials under similar accelerated aging conditions in addition to the dielectric breakdown of the cabling under submersion conditions. Thermal oxidation and immersion of LDPE thin films were done using a Parr vessel and the extent of oxidation was monitored using the carbonyl index from ATR-FTIR spectrum, a ratio quantifying the carbonyl functionality produced on the LDPE film surface. Increasing the temperature, oxidation time, and oxygen pressure increased the water-vapor permeability and the carbonyl content. Thermogravimetric analysis of the films confirmed that there is indeed an initial weight loss of the smaller molecular weight molecules and volatiles. At higher temperatures, there is a secondary mass loss. Up to 70°C, the mass loss curves were similar until 80°C, when the aged films decreased at a much greater rate with respect to increasing temperature. This was seen in the 10, 50, 90% weight loss temperatures. The mechanical properties of sheet PP and HDPE as well as injection molded LDPE, HDPE, HDPP dog bones were plotted with respect to the time spent in the Parr vessel during thermal oxidation. For the sheet PP and HDPE, the UTS and the modulus of elasticity decreased while the elongation increased. The injection-molded LDPE, HDPE, and HDPP dog bones experienced a similar trend where the changes in the properties were within experimental uncertainty. This analysis of LDPE in dry and immersive oxygen-rich environments is an important baseline for future experiments looking at other degradation mechanisms. A predictive aging model for low-density polyethylene insulative cable housings was developed. This model revealed a combination of physical and chemical processes which lead to an increase in permeability and a decrease in strength of the insulator. In creating this predictive model, a gap of knowledge in the literature was revealed in two areas: understanding how the crystallinity of a polymer changes with time and visualizing the predicted pores formed through the insulator which leads to failure. Developing and using an adapted ATR-FTIR method, crystallinity was monitored and compared to bulk crystallinity found via DSC. Inhomogeneity in crystallinity changes were observed but the FTIR method but was found to be less reliable. Pore visualization was found utilizing electrical impedance spectroscopy saturated aged polyethylene films with synthesized citrate-capped gold nanoparticles, and chloroauric acid precursor. results indicate a decreasing impedance of the polyethylene films caused by the transport of ions through the film. SEM imaging was then performed for elemental analysis of the films and counter electrodes for the presence of ions. Chloride and gold ions were detected; however, no nanoparticles were found. This gives an estimated pore size of at least 0.3 nm through the aged film. Cyclic submergence of polyethylene and polypropylene in aqueous solutions of copper sulfate and Harrison’s solution were examined. It was discovered that aging in these mixed conditions and at 90°C did cause a small, yet significant increase to tensile strength for both unaged polyethylene and polypropylene. The PE and PP in cycled and submerged conditions did not have tensile strengths significantly different from dry-aged after 16 weeks. For both solutions, it was determined that capacitance increases with both water tree depth and cable temperature and is relatively independent of changing water tree AR. As for resistance, there is no apparent change between depth percentages of 10 and 80 for both solutions. This is because the water tree has not yet entered the conductor and thus there is no shorting current flowing through the tree yet. Between 80 and 100% water tree depth, it is observed that for both solutions there is a rapid decrease in resistance because the tree is now impacting the conductor shield and allowing shorting current to flow through it. The relationship between resistance and temperature was found to be inversed. As temperature increases, resistance decreases for both water tree solutions with distilled water having the most apparent difference across the range of temperatures simulated. With regards to water tree AR, resistance was found to be relatively independent at depth percentages of 10, 50, and 70, but there was some relationship at 100% depth for both solutions. At this depth, as water tree AR increased, resistance was found to also increase. Through the examination of voltage and electric field distribution plots, it was confirmed for EPR cables that increasing water tree depth leads to increasing distortion. The increase in shorting current at 100% depth for aqueous copper sulfate compared to distilled water was also visualized. Lastly, the relationship between shorting current and temperature for narrow water trees was visualized and validated using the distribution plots. This study has led to a better understanding of the effect of cable temperature, water tree solution, and geometry of the tree region on cable degradation. Furthermore, this study has documented simulation results of water tree degradation in EPR MV cables, which had been previously lacking in information. Future work in this area will add frequency into the mix and examine what effect it has on the rate of cable degradation as a result of water treeing. To compliment the work being carried by UMD on different polymer chemistries, harvested medium voltage (MV) cables were selected for accelerated aging study at ORNL. These medium voltage cables are representative of the vintages and materials that are currently in use at existing nuclear power plants (NPPs). These cables were immersed in water at 90°C and energized for a period of two years at elevated voltage. Partial discharge was measured during this period of time to track potential degradation. Unfortunately, due to the absence of failure, the extent of integration between the UMD techniques and the harvested MV insulation was limited. However, based on the findings and from the UMD research in the previous sections on polyethylene and polypropylene, follow-on characterization for harvested MV cable insulation should focus on sample preparation to take advantage of the UMD techniques to better understand mechanistic degradation in MV cable insulations. This would include: 1.) Utilization of solutions and impedance measurement insulation to track permeability in harvested and accelerated aging insulation samples, 2.) Adaptation of gold nanoparticle synthesis for electrical impedance spectroscopy with supporting SEM characterization to study pore formation in harvested and accelerated aged insulation samples, & 3.) ATR-FTIR crystallinity with multiple temperature dependent harvested MV cable insulation under different air and submerged accelerated aging. In addition, low voltage dielectric spectroscopy and high voltage dissipation factor, tan δ, could be implemented as a condition monitoring tool for harvested MV cable insulation in submerged environments.

24 POWER TRANSMISSION AND DISTRIBUTION↗

A proximity‐based image‐processing algorithm for colloid assignment in segmented multiphase flow datasets

Summary Colloidal transport and deposition are of both environmental and engineering importance. Easier access to x‐ray microtomography (XMT) coupled with improved imaging resolution has made XMT a unique and viable tool for visualizing and quantifying these processes. Currently, there is scant information in the literature addressing colloid segmentation and analysis in saturated and unsaturated porous media, in particular related to spatial partitioning of colloids. To support this need, an approach to assign segmented colloidal particles and aggregates to different partitioning classes based on their proximity to different phases is presented here. The method uses different markers for each attachment site (e.g. wetting‐nonwetting phase interfaces). An example XMT dataset from a drainage experiment is used to demonstrate the efficacy of the image processing algorithms. Flow conditions, and fluid and colloid properties, can thus be compared to the behaviour of colloids within the porous medium. This algorithm can help elucidate colloidal deposition mechanisms and the importance of different attachment sites, explore the importance of fluid properties, as well as the arrangement and shape of the colloids.

BRUECK, C. L.↗

Energetic particle transport and loss induced by helically-trapped energetic-ion-driven resistive interchange modes in the Large Helical Device

Here, energetic-ion confinement and loss due to energetic-ion driven magnetohydrodynamic modes are studied using comprehensive neutron diagnostics and orbit-following numerical simulations for the Large Helical Device (LHD). The neutron flux monitor is employed in order to obtain global confinement of energetic ions and two installed vertical neutron cameras (VNCs) viewing different poloidal cross-sections are utilized in order to measure the radial profile of energetic ions. A strong helically-trapped energetic-ion-driven resistive interchange mode (EIC) excited in relatively low-density plasma terminated high-temperature state in LHD. Changes in the neutron emission profile due to the EIC excitation are clearly visualized by the VNCs. The reduction in the neutron signal for the helical ripple valley increases with EIC amplitude, which reaches approximately 50%. In addition to the EIC experiment, orbit-following simulations using the DELTA5D code with EIC fluctuations were performed to assess the energetic-ion transport and loss. Two-dimensional temporal evolution results show that the neutron emissivity at the helical ripple decreases significantly due to the EIC. The rapid reduction in neutron emissivity shows that the helically-trapped beam ions immediately escape from the plasma. The reduction in the VNC signals for the helical ripple valley and the total neutron emission rate increase with increasing EIC amplitude, as observed in the experiment. Calculated line-integrated neutron emission results show that the profile measured by VNC1 has one peak, whereas the profile measured by VNC2 has two peaks, as observed in the experiment. Although the neutron emission profile for VNC2 has a relatively wide peak compared with the experimental results, the significant decrease in neutron signal corresponding to the helical ripple valley was successfully reproduced.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Atomic order of rare earth ions in a complex oxide: a path to magnetotaxial anisotropy

Abstract Complex oxides offer rich magnetic and electronic behavior intimately tied to the composition and arrangement of cations within the structure. Rare earth iron garnet films exhibit an anisotropy along the growth direction which has long been theorized to originate from the ordering of different cations on the same crystallographic site. Here, we directly demonstrate the three-dimensional ordering of rare earth ions in pulsed laser deposited (Eu x Tm 1-x ) 3 Fe 5 O 12 garnet thin films using both atomically-resolved elemental mapping to visualize cation ordering and X-ray diffraction to detect the resulting order superlattice reflection. We quantify the resulting ordering-induced ‘magnetotaxial’ anisotropy as a function of Eu:Tm ratio using transport measurements, showing an overwhelmingly dominant contribution from magnetotaxial anisotropy that reaches 30 kJ m −3 for garnets with x = 0.5. Control of cation ordering on inequivalent sites provides a strategy to control matter on the atomic level and to engineer the magnetic properties of complex oxides.

Science & Technology - Other Topics↗

Three-dimensional imaging of grain boundaries via quantitative fluorescence X-ray tomography analysis

Abstract Three-dimensional visualization of material composition within multiple grains and across complex networks of grain boundaries at nanoscales can provide new insight into the structure evolution and emerging functional properties of the material for diverse applications. Here, using nanoscale scanning X-ray fluorescence tomography, coupled with an advanced self-absorption correction algorithm developed in this work, we analyze the three-dimensional gain distributions and compositions in a Ce 0.8 Gd 0.2 O 2-δ -CoFe 2 O 4 mixed ionic-electronic conductor system with high accuracy and statistical significance. Our systematic investigation reveals an additional emergent phase and uncovers highly intriguing composition stability ranges for the multiple material phases within this system. The presented visualization of composition variations across complex interfaces, supported by our quantitative composition analysis, discloses mechanistic pathways of the diverse phase transformations occurring in the material synthesis, providing insights for the optimization of transport properties in the mixed ionic-electronic conductor system.

36 MATERIALS SCIENCE↗

Historic Submarine Landslides in the Northern Gulf of Mexico

This dataset provides a set of polygons representing the zone of depletion for historic submarine landslides (also referred to as mass transport deposits) within four regions of the US Exclusive Economic Zone in the northern Gulf of Mexico. Landslides were digitized by geologists and spatial scientists at the National Energy Technology Laboratory by visually interpreting landslide boundaries from a seismic-derived, high resolution bathymetric hillshade provided by the Bureau of Ocean and Energy Management (BOEM, 2017). A portion of the landslide features are derived from other spatial sources including the Seismic Water Anomalies dataset by BOEM (2016) as well as from McAdoo et al., 2000 and Twichell et al, 2005. The scale that landslides depletion areas can be interpreted at is limited by the spatial resolution of the gridded bathymetry, which is 12.192 meters (BOEM, 2017). For each landslide feature in the dataset, geometry metrics were calculated including geodesic area (km2) and geodesic perimeter (km) using the North America Albers Equal Area Conic projected coordinate system. The same geometry metrics were calculated for the four inventory regions.

DOE↗

Visualization and analysis of coupling between plasmas self-organization and plasma-induced fluid circulation in 1 atm DC glows with liquid anode

The physical processes prevailing when plasma contacts liquid water are poorly understood; however, it is this very interaction that is the basis of new, exciting technologies for water purification, the treatment of cancer and disease and the production of new, high value chemical products. A chief impediment to widespread application of plasmas for the aforementioned applications is scale up and cost. Here we investigate plasma induced flows which facilitate transport of reactivity from the plasma to liquid water at rates much faster than diffusion. We find that this plasma induced motion varies depending on whether or not the plasma is self organized. The insight from this work paves the way to a better understanding of transport and ultimately informing plasma treatment technologies on how to best optimize the rate at which processes such as plasma based water purification occurs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗