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At least 523 records · Page 29

Streptomyces wadayamensis MppP is a PLP-Dependent Oxidase, Not an Oxygenase

The PLP-dependent l-arginine hydroxylase/deaminase MppP from Streptomyces wadayamensis (SwMppP) is involved in the biosynthesis of l-enduracididine, a nonproteinogenic amino acid found in several nonribosomally produced peptide antibiotics. SwMppP uses only PLP and molecular oxygen to catalyze a 4-electron oxidation of l-arginine to form a mixture of 2-oxo-4(S)-hydroxy-5-guanidinovaleric acid and 2-oxo-5-guanidinovaleric acid. Steady-state kinetics analysis in the presence and absence of catalase shows that one molecule of peroxide is formed for every molecule of dioxygen consumed in the reaction. Moreover, for each molecule of 2-oxo-4(S)-hydroxy-5-guanidinovaleric acid produced, two molecules of dioxygen are consumed, suggesting that both the 4-hydroxy and 2-keto groups are derived from water. This was confirmed by running the reactions using either [18] O 2 or H 2 [18] O and analyzing the products by ESI-MS. Incorporation of [18] O was only observed when the reaction was performed in H 2 [18] O. Crystal structures of SwMppP with l-arginine, 2-oxo-4(S)-hydroxy-5-guanidinovaleric acid, or 2-oxo-5-guanidinovaleric acid bound were determined at resolutions of 2.2, 1.9. and 1.8 Å, respectively. The structural data show that the N-terminal portion of the protein is disordered unless substrate or product is bound in the active site, in which case it forms a well-ordered helix that covers the catalytic center. This observation suggested that the N-terminal helix may have a role in substrate binding and/or catalysis. Our structural and kinetic characterizations of N-terminal variants show that the N-terminus is critical for catalysis. Here, in light of this new information, we have refined our previously proposed mechanism of the SwMppP-catalyzed oxidation of l-arginine.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Efficient and Extensible Quasi-Explicit Modular Nonlinear Multiscale Battery Model: GH-MSMD

Complex physics and long computation time hinder the adoption of computer aided engineering models in the design of large-format battery cells and systems. A modular, efficient battery simulation model -- the multiscale multidomain (MSMD) model -- was previously introduced to aid the scale-up of Li-ion material and electrode designs to complete cell and pack designs, capturing electrochemical interplay with 3-D electronic current pathways and thermal response. Here, this paper enhances the computational efficiency of the MSMD model using a separation of time-scales principle to decompose model field variables. The decomposition provides a quasi-explicit linkage between the multiple length-scale domains and thus reduces time-consuming nested iteration when solving model equations across multiple domains. In addition to particle-, electrode- and cell-length scales treated in the previous work, the present formulation extends to bus bar- and multi-cell module-length scales. We provide example simulations for several variants of GH electrode-domain models.

30 DIRECT ENERGY CONVERSION↗

Correction of the near threshold behavior of electron collisional excitation cross-sections in the plane-wave Born approximation

The modeling of NLTE plasmas requires the solution of population rate equations to determine the populations of the various atomic levels relevant to a particular problem. The equations require many cross sections for excitation, de-excitation, ionization and recombination. Additionally, a simple and computational fast way to calculate electron collisional excitation cross-sections for ions is by using the plane-wave Born approximation. This is essentially a high-energy approximation and the cross section suffers from the unphysical problem of going to zero near threshold. Various remedies for this problem have been employed with varying degrees of success. We present a correction procedure for the Born cross-sections that employs the Elwert–Sommerfeld factor to correct for the use of plane waves instead of Coulomb waves in an attempt to produce a cross-section similar to that from using the more time consuming Coulomb Born approximation. We compare this new approximation with other, often employed correction procedures. Furthermore, we also look at some further modifications to our Born Elwert procedure and its combination with Y.K. Kim's correction of the Coulomb Born approximation for singly charged ions that more accurately approximate convergent close coupling calculations.

74 ATOMIC AND MOLECULAR PHYSICS↗

TU-H-BRC-08: Use and Validation of Flexible 3D Printed Tissue Compensators for Post-Mastectomy Radiation Therapy

Purpose: Patient-specific tissue equivalent compensators can be used for post-mastectomy radiation therapy (PMRT) to achieve homogenous dose distributions with single-field treatments. However, current fabrication methods are time consuming and expensive. 3D-printing technology could overcome these limitations. The purposes of this study were to [1] evaluate materials for 3D-printed compensators [2] design and print a compensator to achieve a uniform thickness to a clinical target volume (CTV), and [3] demonstrate that a single-field electron compensator plan is a clinically feasible treatment option for PMRT. Methods: Blocks were printed with three materials; print accuracy, density, Hounsfield units (HU), and percent depth doses (PDD) were evaluated. For a CT scan of an anthropomorphic phantom, we used a ray-tracing method to design a compensator that achieved uniform thickness from compensator surface to CTV. The compensator was printed with flexible tissue equivalent material whose physical and radiological properties were most similar to soft tissue. A single-field electron compensator plan was designed and compared with two standard-of-care techniques. The compensator plan was validated with thermoluminescent dosimeter (TLD) measurements. Results: We identified an appropriate material for 3D-printed compensators that had high print accuracy (99.6%) and was similar to soft tissue; density was 1.04, HU was - 45 ± 43, and PDD curves agreed with clinical curves within 3 mm. We designed and printed a compensator that conformed well to the phantom surface and created a uniform thickness to the CTV. In-house fabrication was simple and inexpensive (<$75). Compared with the two standard plans, the compensator plan resulted in overall more homogeneous dose distributions and performed similarly in terms of lung/heart doses and 90% isodose coverage of the CTV. TLD measurements agreed well with planned doses (within 5 %). Conclusions: We have demonstrated that 3D-printed compensators make single-field electron therapy a clinically feasible treatment option for PMRT.

60 APPLIED LIFE SCIENCES↗

Metaproteomics Identifies the Protein Machinery Involved in Metal and Radionuclide Reduction in Subsurface Microbiomes and Elucidates Mechanisms and U(VI) Reduction Immobilization

The overall goal for this funded project was to develop and exploit environmental metaproteomics tools to identify biomarkers for monitoring microbial activity affecting U speciation at U-contaminated sites, correlate metaproteomics profiles with geochemical parameters and U(VI) reduction activity (or lack thereof), elucidate mechanisms contributing to U(VI) reduction, and provide remediation project managers with additional information to make science-based site management decisions for achieving cleanup goals more efficiently. Although significant progress has been made in elucidating the microbiology contribution to metal and radionuclide reduction, the cellular components, pathway(s), and mechanisms involved in U trans-formation remain poorly understood. Recent advances in (meta)proteomics technology enable detailed studies of complex samples, including environmental samples, which differ between sites and even show considerable variability within the same site (e.g., the Oak Ridge IFRC site). Additionally, site-specific geochemical conditions affect microbial activity and function, suggesting generalized assessment and interpretations may not suffice. This research effort integrated current understanding of the microbiology and biochemistry of U(VI) reduction and capitalize on advances in proteomics technology made over the past few years. Field-related analyses used Oak Ridge IFRC field ground water samples from locations where slow-release substrate biostimulation has been implemented to accelerate in situ U(VI) reduction rates. Our overarching hypothesis was that the metabolic signature in environmental samples, as deciphered by the metaproteome measurements, would show a relationship with U(VI) reduction activity. Since metaproteomic and metagenomic characterizations were computationally challenging and time-consuming, we used a tiered approach that combines database mining, controlled laboratory studies, U(VI) reduction activity measurements, phylogenetic analyses, and gene expression studies to support the metaproteomics characterizations. Growth experiments of target microorganisms (Anaeromyxobacter, Shewanella, Geobacter) revealed tremendous respiratory versatility, as evidenced by the ability to utilize a range of electron donors (e.g. acetate, hydrogen, pyruvate, lactate, succinate, formate) and electron acceptors (e.g. nitrate, fumarate, halogenated phenols, ferric iron, nitrous oxide, etc.). In particular, the dissimilatory metabolic reduction of metals, including radionuclides, by target microorganisms spurred interest for in situ bioremediation of contaminated soils and sediments. Distinct c-type cytochrome expression patterns were observed in target microorganisms grown with the different electron acceptors. For each target microorganism, the core proteome covered almost all metabolic pathways represented by their corresponding pan-proteomes. Unique proteins were detected for each target microorganism, and their expression and possible functionalities were linked to specific growth conditions through proteomics measurements. Optimization of the proteomic tools included in-depth comprehensive metagenomic and metaproteomic analyses on a limited number of samples. The optimized metaproteomic analyses were then applied to Oak Ridge IFRC field samples from the slow-release substrate biostimulation. Metaproteomic analysis and pathway mapping results demonstrated the distinct effects of metal and non-metal growth conditions on the proteome expression. With these metaproteomic tools, we identified which previously hypothetical metabolic pathways were active during the analyzed time points of the slow release substrate biostimulation. Thus, we demonstrated the utility of these tools for site assessment, efficient implementation of bioremediation and long-term monitoring. This research of detailed protein analysis linked with metal reduction activity did (1) show that c-type cytochrome isoforms, previously associated with radionuclide reduction activity, are suitable biomarkers, (2) identify new biomarker targets for site assessment and bioremediation monitoring, and (3) provide new information about specific proteins and mechanisms involved in U(VI) reduction and immobilization. This expanded metagenomic and metaproteomic toolbox contributed to implementing science-driven site management with broad benefits to the DOE mission.

54 ENVIRONMENTAL SCIENCES↗

The Linux operating system: An introduction

Linux is a Unix-like operating system for Intel 386/486/Pentium based IBM-PCs and compatibles. The kernel of this operating system was written from scratch by Linus Torvalds and, although copyrighted by the author, may be freely distributed. A world-wide group has collaborated in developing Linux on the Internet. Linux can run the powerful set of compilers and programming tools of the Free Software Foundation, and XFree86, a port of the X Window System from MIT. Most capabilities associated with high performance workstations, such as networking, shared file systems, electronic mail, TeX, LaTeX, etc. are freely available for Linux. It can thus transform cheap IBM-PC compatible machines into Unix workstations with considerable capabilities. The author explains how Linux may be obtained, installed and networked. He also describes some interesting applications for Linux that are freely available. The enormous consumer market for IBM-PC compatible machines continually drives down prices of CPU chips, memory, hard disks, CDROMs, etc. Linux can convert such machines into powerful workstations that can be used for teaching, research and software development. For professionals who use Unix based workstations at work, Linux permits virtually identical working environments on their personal home machines. For cost conscious educational institutions Linux can create world-class computing environments from cheap, easily maintained, PC clones. Finally, for university students, it provides an essentially cost-free path away from DOS into the world of Unix and X Windows.

Bokhari, Shahid H.↗

ICT reuse in socio-economic enterprises

Highlights: • We analyse ICT equipment reuse operations of socio-economic enterprises. • Most common ICT products dealt with are computers and related equipment. • In the UK in 2010, ∼143,750 appliances were reused. • Marketing and legislative difficulties are the common hurdles to reuse activities. • Socio-economic enterprises can significantly contribute to resource efficiency. - Abstract: In Europe, socio-economic enterprises such as charities, voluntary organisations and not-for-profit companies are involved in the repair, refurbishment and reuse of various products. This paper characterises and analyses the operations of socio-economic enterprises that are involved in the reuse of Information and Communication Technology (ICT) equipment. Using findings from a survey, the paper specifically analyses the reuse activities of socio-economic enterprises in the UK from which Europe-wide conclusions are drawn. The amount of ICT products handled by the reuse organisations is quantified and potential barriers and opportunities to their operations are analysed. By-products from reuse activities are discussed and recommendations to improve reuse activities are provided. The most common ICT products dealt with by socio-economic enterprises are computers and related equipment. In the UK in 2010, an estimated 143,750 appliances were reused. However, due to limitations in data, it is difficult to compare this number to the amount of new appliances that entered the UK market or the amount of waste electrical and electronic equipment generated in the same period. Difficulties in marketing products and numerous legislative requirements are the most common barriers to reuse operations. Despite various constraints, it is clear that organisations involved in reuse of ICT could contribute significantly to resource efficiency and a circular economy. It is suggested that clustering of their operations into “reuse parks” would enhance both their profile and their products. Reuse parks would also improve consumer confidence in and subsequently sales of the products. Further, it is advocated that industrial networking opportunities for the exchange of by-products resulting from the organisations’ activities should be investigated. The findings make two significant contributions to the current literature. One, they provide a detailed insight into the reuse operations of socio-economic enterprises. Previously unavailable data has been presented and analysed. Secondly, new evidence about the by-products/materials resulting from socio-economic enterprises’ reuse activities has been obtained. These contributions add substantially to our understanding of the important role of reuse organisations.

07 ISOTOPE AND RADIATION SOURCES↗

Investigating the Doping Mechanism of Pyrene Based Methacrylate Functional Conductive Binder in Silicon Anodes for Lithium-Ion Batteries

The doping mechanism of poly (1-pyrenemethyl methacrylate) (PPy) is investigated through electrochemical analytical and spectroscopic method. The performance of PPy as a Si materials binder is studied and compared with that of a commercial available lithium polyacrylate (PAALi) binder. The pyrene moiety consumes lithium ions according to the cyclic voltammogram (CV) measurement, as a doping to the PPy binder. Based on the lithium consumption, PPy based Si/graphite electrode doping is quantified at 1.1 electron/pyrene moiety. Lastly, the PPy binder based electrodes surface are uniform and crack free during lithiation/delithiation, which is revealed through Scanning electron microscope (SEM) imaging.

25 ENERGY STORAGE↗

Cancellation of RF Coupler-Induced Emittance Due to Astigmatism

It is well-known that the electron beam quality required for applications such as FEL’s and ultra-fast electron diffraction can be degraded by the asymmetric fields introduced by the RF couplers of superconducting linacs. This effect is especially troublesome in the injector where the low energy beam from the gun is captured into the first high gradient accelerator section. Unfortunately modifying the established cavity design is expensive and time consuming, especially considering that only one or two sections are needed for an injector. Instead, it is important to analyze the coupler fields to understand their characteristics and help find less costly solutions for their cancellation and mitigation. This paper finds the RF coupler-induced emittance for short bunches is mostly due to the transverse spatial sloping or tilt of the field, rather than the field’s time-dependence. It is shown that the distorting effects of the coupler can be canceled with a static (DC) quadrupole lens rotated about the z-axis.

43 PARTICLE ACCELERATORS↗

Interpretation of coronal synoptic observations

Three-dimensional reconstruction techniques used to determine coronal density distributions from synoptic data are complicated and time consuming to employ. Current techniques also assume time invariant structures and thus mix both temporal and spatial variations present in the coronal data. The observed distribution of polarized brightness, pB, and brightness, B, of coronal features observed either at eclipses or with coronagraphs depends upon both the three-dimensional distribution of electron density within the structure and the location of the feature with respect to the plane-of-the-sky. By theoretically studying the signature of various coronal structures as they would appear during a limb transit, it is possible to recognize these patterns in real synoptic data as well as estimate temporal evolutionary effects.

Munro, R. H.↗

Automated phase segmentation and quantification of high-resolution TEM image for alloy design

In the alloy design and development process, a wealth of atomically resolved structural high-resolution transmission electron microscopy (HRTEM) images are produced. Identifying the different nano-precipitate phases and tracking their evolution under various compositions and during manufacturing or post-processing requires hundreds of HRTEM images and thousands of precipitates. The nanoscopic phase information labeling and analysis purely relies on humans are prohibitively costly and time-consuming, sometimes not reliable because of the lack of authoritative knowledge. Here, in this work, we develop a novel unsupervised machine learning approach coupled with adaptive computer vision techniques with features in the Fourier space to automatically determine the number of phases and segment/quantify the phases with nanoscale resolution, allowing for quantitative correlation between nanostructure formation, processing and functional properties. To automate the phase extraction/quantification and ascertain its applicability, we have applied the developed framework to the HRTEM images from several alloy systems, processing conditions, image magnifications, and phase types and morphologies (precipitates, nano-twins, stacking faults, crystalline matrix, and amorphous structures) for verification. This study paves the road for compression, visualization, and translation of raw image structural data into physically relevant information in real-time with minimal human supervision. It shows the promise of enabling high-throughput materials characterization for the acceleration of alloy manufacturing and design.

36 MATERIALS SCIENCE↗

Printed Flexible Sensors for NASA Applications

As human spaceflight pushes beyond Low Earth Orbit (LEO), resupply of consumables becomes a significant challenge. One solution to this problem is In-Space Manufacturing (ISM), the capability to perform on-demand manufacturing and repair of consumables in an in-space environment. ISM offers significant flexibility to missions as it allows for a high degree of tailorability and reduction in launch mass. Leveraging advancements in fabrication, repair and recycling, ISM provides a highly sustainable and affordable solution to Exploration mission operations and logistics. In this talk, advances in printed electronics and sensors, ranging from nanomaterial ink development and hands-free fabrication methodologies to devices will be presented. Applications presented will include sensors for crew health monitoring, structural health monitoring and power generation.

sensors↗

Specific corrosion product on interior surface of a bronze wine vessel with loop-handle and its growth mechanism, Shang Dynasty, China

In this paper, a kind of specific stalactitic product was found on the interior surface of a covered bronze wine vessel with loop-handle (Chinese name is you), which was fabricated in Shang Dynasty (1700 B.C.-1100 B.C.) and now is collected in Xiaogan Museum, Hubei province of China. The microstructures of the product were characterized systematically by using optical microscopy, scanning electron microscope, transmission electron microscope, X-ray diffraction, and Raman microscopy. The experimental results revealed that the product belonged to a kind of malachite with high purity and high crystallinity. The growth of the product was considered to be a possible reason that the vessel was overly airtight within a museum display cabinet besides a lid of the vessel, which made the excess of H{sub 2}O and CO{sub 2} gas concentrations inside the vessel during long-term storage. This corrosion product is very harmful to bronze cultural relics, because of a large amount of copper consumption from the matrix which will reduce its life. The growth mechanism of the specific stalactitic product and the suggestions for preservation of the similar bronze relics in museum were proposed. - Highlights: Black-Right-Pointing-Pointer The stalactitic product was the high purity and good crystallinity malachite. Black-Right-Pointing-Pointer Its growth was related to the excess of H{sub 2}O and CO{sub 2} gas concentrations in museum. Black-Right-Pointing-Pointer It is harmful to the bronzes, because copper will be consumed from the matrix. Black-Right-Pointing-Pointer The suggestions for preservation of the similar bronzes in museum were proposed.

36 MATERIALS SCIENCE↗

Synthesis of Recycled Poly(ethylene terephthalate)/Polyacrylonitrile/Styrene Composite Nanofibers by Electrospinning and Their Mechanical Properties Evaluation

Consumption of polyethylene terephthalate (PET) products has increased dramatically in recent decades, resulting in the generation of a large amount of PET waste. For that reason, is necessary to find a new application of recycled material. In this article, we report the synthesis and characterization of recycled poly (ethylene terephthalate) (RPET) obtained from the chemical recycling of post-consumer PET bottles by glycolysis method and the formation of composites nanofibers RPET/polyacrylonitrile (PAN)/styrene (ST). The RPET synthesis was studied through infrared spectroscopy (FT-IR) and thermogravimetric analysis (TGA). The viscosity and frequency sweep of the polymeric solutions was evaluated. The composites nanofibers were elaborated by the electrospinning technique and characterized by scanning electron microscopy (SEM), FT-IR, TGA/DSC and nanoindentation. The RPET/PAN/ST composite nanofibers present an average diameter of 456 nm and higher thermal stability compared PAN fibers. The mechanical properties such as hardness and elastic modulus were 4.5 and 7.5 times PAN fibers values, respectively.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Silver Sulfidation in Thermophilic Anaerobic Digesters and Effects on Antibiotic Resistance Genes

Physical and chemical transformations and biological responses of silver nanoparticles (AgNPs) in wastewater treatment systems are of particular interest because of the extensive existing and continually growing uses of AgNPs in consumer products. In this study, we investigated the transformation of AgNPs and AgNO 3 during thermophilic anaerobic digestion and effects on selection or transfer of antibiotic resistance genes (ARGs). Ag 2 S-NPs, sulfidation products of both AgNPs and AgNO 3 , were recovered from raw and digested sludges and were analyzed by analytical transmission electron microscopy (TEM) and X-ray absorption spectroscopy (XAS). TEM and XAS revealed rapid (≤20 min) Ag sulfidation for both Ag treatments. Once transformed, Ag 2 S-NPs (as individual NPs or an NP aggregate) persisted for the duration of the batch digestion. The digestion process produced Ag 2 S-NPs that were strongly associated with sludge organics and/or other inorganic precipitates. Ag treatments (up to 1,000 mg Ag/kg) did not have an impact on the performance of thermophilic anaerobic digesters or ARG response, as indicated by quantitative polymerase chain reaction measurements of sul1, tet(W), and tet(O) and also intI1, an indicator of horizontal gene transfer of ARGs. Thus, rapid Ag sulfidation and stabilization with organics effectively sequester Ag and prevent biological interactions with the digester microbial community that could induce horizontal gene transfer or adversely impact digester performance through antimicrobial activity. This finding suggests that sulfide-rich anaerobic environments, such as digesters, likely have a high buffer capacity to mitigate the biological effects of AgNPs.

59 BASIC BIOLOGICAL SCIENCES↗

In-Space Manufacturing to Support Human Spaceflight

As human spaceflight pushes beyond Low Earth Orbit (LEO), resupply of consumables becomes a significant challenge. One solution to this problem is In-Space Manufacturing (ISM), the capability to perform on-demand manufacturing and repair of consumables in an in-space environment. ISM offers significant flexibility to missions as it allows for a high degree of tailor ability and reduction in launch mass. Leveraging advancements in fabrication, repair and recycling, ISM provides a highly sustainable and affordable solution to exploration mission operations and logistics. In this talk, advances in printed electronics and sensors, ranging from nanomaterial ink development and hands-free fabrication methodologies to devices will be presented. Applications presented will include sensors for crew health monitoring along with supporting electronics. In the future, these devices will be fabricated and characterized on the International Space Station and the approach will be evaluated for future in-space manufacturing to support human spaceflight.

nanotechnology↗

Computers, Electronics, and Appliances Footprint, October 2012 (MECS 2006)

Manufacturing energy and carbon footprints map energy consumption and losses, as well as greenhouse gas emissions from fuel consumption, for fifteen individual U.S. manufacturing sectors (representing 94% of all manufacturing energy use) and for the entire manufacturing sector. By providing energy consumption and emissions figures broken down by end use, the footprints allow for comparisons of energy use and emissions sources both within and across sectors. The footprints portray a large amount of information for each sector, including: * Comparison of the energy generated offsite and transferred to facilities versus that generated onsite * Nature and amount of energy consumed by end use within facilities * Magnitude of the energy lost both outside and inside facility boundaries * Magnitude of the greenhouse gas emissions released as a result of manufacturing energy use. Energy losses indicate opportunities to improve efficiency by implementing energy management best practices, upgrading energy systems, and developing new technologies. Footprints are available below for each sector. Data is presented in two levels of detail. The first page provides a high- level snapshot of the offsite and onsite energy flow, and the second page shows the detail for onsite generation and end use of energy. The principle energy use data source is the U.S. Department of Energy (DOE) Energy Information Administration's (EIA's) Manufacturing Energy Consumption Survey (MECS), for consumption in the year 2006, when the survey was last completed.

Manufacturing Energy and Carbon Footprint, footpri↗

Laser pulse driven terahertz generation via resonant transition radiation in inhomogeneous plasmas

An intense, short laser pulse propagating across a plasma boundary ponderomotively drives THz radiation. Full format PIC simulations and theoretical analysis are conducted to investigate the properties of this radiation. Simulation results which show the THz emission originates in regions of varying density and covers a broad spectrum with maximum frequency close to the maximum plasma frequency. In the case of a sharp vacuum-plasma boundary, the radiation is generated symmetrically at the plasma entrance and exit, and its properties are independent of plasma density when the density exceeds a characteristic value determined by the product of the plasma frequency and the laser pulse duration. For a diffuse vacuum-plasma boundary, the emission from the plasma entrance and exit is asymmetric: increasing and decreasing density ramps enhance and diminish the radiated energy, respectively. Enhancements by a factor of 50 are found and simulations show that a 1.66 J, 50 fs driver pulse can generate ∼400 μJ of THz radiation in a 1.2 mm increasing density ramp. We present a model that attributes this effect to a plasma resonance process in the density ramp. The results from the model match those of the simulations for ramp lengths less than 600 μm. For longer ramps for which simulations are too time consuming, the model shows that the amount of radiation reaches a maximum at a ramp length determined by collisional absorption.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗