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At least 163 records · Page 9

Validation of Pronghorn’s Subchannel code using the EBR-II shutdown heat removal tests

A Subchannel application (Pronghorn-SC) is developed in MOOSE, which affords the required flow field resolution, while still preserving an engineering-scale approach. This new solver can be natively coupled to Pronghorn and other MOOSE objects to enable full-core, multi-physics, multi-scale engineering studies. This work utilizes the EBR-II SHRT tests to validate the subchannel capabilities. Multi-scale and multi-physics coupling is used to improve the fidelity of the subchannel code calculations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Modeling and Analysis of a Micro-reactor using the DireWolf Code Suite

Micro-reactors, specifically those cooled with heat pipes, are tightly coupled systems which require multi-physics tools to accurately model both steady-state and transient behavior. Idaho National Laboratory’s DireWolf code suite is tailor-built to model heat-pipe reactors. DireWolf’s ability to model the coupled steady-state behavior of a heat-pipe micro-reactor are demonstrated herein. The DireWolf modeling methodology is described, and a micro-reactor design is introduced. A full-core model is developed, and the steady-state coupled neutronics-thermal analysis is performed. Results of the analyses, including flux, power, and temperature distributions are presented and discussed. This is a Westinghouse Electric Company (WEC) led publication.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Experimental demonstration of coupled multi-peak Bragg coherent diffraction imaging with genetic algorithms

Bragg coherent diffraction imaging has the potential to provide significant insight into the structure-properties relationship for crystalline materials by imaging, with nanoscale resolution, three-dimensional strain fields within individual grains and nanoparticles. The capability of present-day synchrotrons to locate and measure a multiplicity of Bragg reflections from a single grain makes it possible to recover the full strain tensor with nanometer resolution. Recent methods for coupling reconstructions from several peaks to determine the strain tensor have been developed and applied to synthetic data, but have not been applied to experimental data. Here, using a coupled genetic reconstruction algorithm, we reconstruct an experimental data set and demonstrate improvements in the ability to resolve vector-valued displacement fields internal to the particle as compared to what is achieved with a noncoupled approach. The coupled approach developed in this work was also validated on simulated data sets. In both simulated and experimental data, reconstructions from our coupled Bragg peak algorithm show improvements over the noncoupled independent reconstruction method of 5% in terms of accuracy and 53% in terms of consistency.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

On the Representativity of Electrode Microstructure Parameters and Their Electrochemical Response for Lithium Ion Batteries

Lithium-ion battery electrochemical models require an accurate description of the electrodes microstructures to be predictive that can be achieved through nanoscale imaging. Such observations are however limited by their field of view (FOV), as they provide only a subset of the whole electrode volume that does not necessarily represent the whole electrode microstructure heterogeneity, and therefore can bias the microstructure analysis. A microstructure scale electrochemical model was used to investigate lithium plating onset, material non-uniform utilization, and in-plane heterogeneities for an NMC-graphite full cell. To evaluate the representativeness, and thus relevance, of these model predictions, a coupled representativity analysis has been performed on the microstructure parameters and, in a novel way, on the full cell electrochemical response. Electrode microstructure parameters representativeness has been first quantified using the representative volume element (RVE) methodology. The RVE major flaw is that ultimately it can only conclude if a FOV contains representative subvolumes of the FOV, but not if the FOV itself is representative of the electrode volume. Analysis can conclude negatively ('FOV is not representative'), but not positively ('FOV is representative'). One major contribution of this work was to quantify the convergence of the RVE size with the FOV, to actually investigate the FOV representativeness and thus partly remedy this intrinsic limitation. The analysis determined that performing a standard RVE calculation, without exploring its FOV convergence, is likely to strongly underestimate the actual RVE size. The new RVE methodology has been automated in the NREL open-source Microstructure Analysis Toolbox (MATBOX) and is available to the battery community. Representativeness of microstructure parameters is however only an intermediate step, as the end-results of an electrochemical model are performances predictions. Indeed, what is the practical consequence of a given deviation for a microstructure parameter? The microstructure parameter deviation propagations to the 3D microstructure scale electrochemical response have been then quantified for different charge rates. This defines a threshold for the microstructure parameters FOV for a desired maximum deviation of the electrochemical response. Such deviation propagation analysis is analogous to error propagation analysis and is necessary to determine the relevance of microstructure scale model predictions for macroscale predictions. Electrochemical model shows cell representative section areas are increasing with C-rate, due to higher in-plane heterogeneities, indicating larger FOVs are required specifically for fast charge modeling. Therefore, we introduced the novel concept of electrochemical RVE (eRVE) that is a function of the operating conditions (thus defined as a dynamic RVE), with an increasing dependence with the C-rate. Representativity analysis of the investigated cell determined a FOV of 144.4 x 54.4 m2 is large enough to establish a convergence on the representative section areas for low to intermediate C-rate (=2.5C), but not large enough to conclude for higher rates. This work aims to emphasize the importance of representativity analysis for LIB electrode microstructures, as it is required to estimate the error, and thus the relevance, of microstructure parameters intended to be used in macroscale models. The methodology and results can help researchers to select the relevant imaging and associated FOV required to provide accurate enough microstructure parameters.

ADVANCED PROPULSION SYSTEMS↗

Optical and magneto-optical properties of ferromagnetic monolayer CrBr 3 : A first-principles G W and G W plus Bethe-Salpeter equation study

The discovery of atomically thin two-dimensional (2D) magnetic semiconductors has triggered enormous research interest recently. In this paper, we use first-principles many-body perturbation theory to study a prototypical 2D ferromagnetic semiconductor, monolayer chromium tribromide (CrBr 3 ). With broken time-reversal symmetry, spin-orbit coupling, and excitonic effects included through the full-spinor GW and GW plus Bethe-Salpeter equation (GW-BSE) methods, we compute the frequency-dependent layer polarizability tensor and dielectric function tensor that govern the optical and magneto-optical (MO) properties. In addition, we provide a detailed theoretical formalism for simulating magnetic circular dichroism, MO Kerr effect, and Faraday effect, demonstrating the approach with monolayer CrBr 3 . Due to reduced dielectric screening in 2D and the localized nature of the Cr d orbitals, we find strong self-energy effects on the quasiparticle band structure of monolayer CrBr 3 that give a 3.8 eV indirect bandgap. Also, excitonic effects dominate the low-energy optical and MO responses in monolayer CrBr 3 where a large exciton binding energy of 2.3 eV is found for the lowest bright exciton state with excitation energy at 1.5 eV. We further find that the MO signals demonstrate strong dependence on the excitation frequency and substrate refractive index. Furthermore, our theoretical framework for modeling optical and MO effects could serve as a powerful theoretical tool for future study of optoelectronic and spintronics devices consisting of van der Waals 2D magnets.

36 MATERIALS SCIENCE↗

Higgs Inflation and the Electroweak Gauge Sector

Abstract We introduce a method that allows the Higgs to be the inflaton. The Higgs is considered as a pseudo‐Nambu‐Goldstone (pNG) boson of a global coset symmetry , which is spontaneously breaks at an energy scale . A suitable Chern−Simons (CS) interaction is given to it, with representing the dimensionless CS coupling strength and an decay constant. As a result, slow‐roll inflation occurs via ‐induced friction down a steep sinusoidal potential. To obey electroweak symmetry, the lowest‐order CS interaction is required to be quadratic in the Higgs, with the coupling strength . Higher‐order interaction terms keep the full Lagrangian nearly invariant under the approximate pNG shift symmetry. Employing the simplest symmetry coset , ‐folds of inflation occur when . Successfully explaining inflation necessitates small values of the decay constant, ; this in turn requires large , which is ruled out by electric dipole measurements. Although the electroweak hierarchy problem while achieving successful inflation, the real benefit is found in providing a different path to identifying the Higgs as the inflaton, outside the standard modified‐gravity framework.

Alexander, Stephon [Brown Center for Theoretical P↗

Electrification pathways for U.S. passenger vehicles

As electric vehicle (EV) adoption continues to accelerate, we explore the implications of different adoption trajectories that achieve a full transition to EVs by 2050 for U.S. light-duty passenger vehicles (LDVs). Using a vetted transportation system model, we find that achieving 100% EV sales by 2040 would decrease tailpipe greenhouse gases (GHGs) by 90% between 2022 and 2050, leaving about 45 million gasoline vehicles on the road. Achieving 100% sales by 2035, tailpipe emissions decrease 93%, with about 28 million gasoline vehicles on the road in 2050 (9% of stock). Slower EV adoption, reaching 100% sales by 2045, would result in 69 million gasoline vehicles on the road in 2050. Fully electrifying passenger vehicles by 2050 would require a full transition to EVs sales in the 2030s coupled with either changes to mobility, or an accelerated stock turnover in the 2040s with additional 19–30% annual LDV sales.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Tungsten–carbon surface evolution and erosion modeling for a small angle slot divertor in DIII-D

Abstract We modeled tungsten–carbon mixed surface evolution, sputtering erosion, and transport for the tungsten coated region of a small angle slot (SAS) divertor design for the DIII-D tokamak. This divertor concept aims to achieve a closed slot dissipative plasma to minimize heat load and surface erosion, and to study high- Z material performance. Our advanced simulations use coupled ITMC-DYN material mixing/response and 3D full kinetic REDEP/WBC erosion/redeposition code packages, with divertor plasma solution from the SOLPS-ITER package with 4 MW power input. The SAS design geometry and resulting in-slot plasma parameters cause significant differences in predicted sputter/transport from a conventional divertor. For 2% C/D incident plasma ratio, an equilibrium mixed C/W surface is attained at ∼30 s of discharge, from wall sputtered carbon transported to the 10 cm long tungsten divertor region. Tungsten remains exposed to the plasma, but the evolved surface composition varies with different C/D ratios. Tungsten is primarily sputtered from the mixed surface by impinging carbon ions in the +1 to +4 charge states, with some self-sputtering. Redeposition of sputtered tungsten to the divertor is significant, ∼80% along the higher plasma temperature attached plasma SAS entrance region, but this is less than the typically near-unity values for a conventional divertor. Plasma-incident carbon is highly backscattered (∼50%) from the mixed surface, with little redeposition (<10%); this helps maintain tungsten in the surface sputter zone. Carbon is mainly sputtered from the mixed surface by D + ions, also with low redeposition (∼10%–30%). Finally, the modeling shows non-zero but low sputtered tungsten current from the divertor to the core plasma direction. These results appear favorable for effective testing of a tungsten-containing SAS divertor in DIII-D, and extrapolation of mixed-material evolution/response findings to the analogous low- Z /high- Z , Be/W, ITER plasma facing system.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Testing and Processing of Pre-production 325 MHz Single Spoke Resonator Power Couplers for PIP-II Project

Fundamental 325 MHz power couplers are designed, built and tested for SSR cavities in PIP-II project. Couplers should work in CW mode at power level 7.5kW w/o beam and ~15 kW with the 2 mA beam. At pre-production stage we built and tested 6 couplers, produced by CPI (FNAL) and PMB (IJCLab) and 4 more couplers will be tested soon. Two of tested couplers had TiN coated ceramic window. In warm test stand two couplers were mounted on the coupling chamber and tested in SW regime at full reflection with phase controlled by position of short and reflection insert. Couplers were tested at pulse mode (up to 25kW) and cw mode (12kW) with HV bias or without bias. Test results demonstrated that 3.5 kV DC bias completely suppresses multipactor in coupler. Vacuum activity in coupler was controlled by e-pickups and build-in vacuum gauges, located near the vacuum side of window. Power processing without DC bias was done for several couplers with and without TiN coating on ceramic window. Test results are presented and discussing in paper.

43 PARTICLE ACCELERATORS↗

TESTING AND PROCESSING OF PRE-PRODUCTION 325 MHZ SINGLE SPOKE RESONATOR POWER COUPLERS FOR PIP-II PROJECT

Fundamental 325 MHz power couplers are designed, built and tested for SSR cavities in PIP-II project [1]. Couplers should work in CW mode at power level 7.5kW w/o beam and ~15 kW with the 2 mA beam. At pre-production stage we built and tested 6 couplers, produced by CPI (FNAL) and PMB (IJCLab) and 4 more couplers will be tested soon. Two of tested couplers had TiN coated ceramic window. In warm test stand two couplers were mounted on the coupling chamber and tested in SW regime at full reflection with phase controlled by position of short and reflection insert. Couplers were tested at pulse mode (up to 25kW) and cw mode (12kW) with HV bias or without bias. Test results demonstrated that 3.5 kV DC bias completely suppresses multipactor in coupler. Vacuum activity in coupler was controlled by e-pickups and build-in vacuum gauges, located near the vacuum side of window. Power processing without DC bias was done for several couplers with and without TiN coating on ceramic window. Test results are presented and discussing in paper.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Advanced Processing of Rare Earth Elements and Critical Minerals from Acid Mine Drainage Feedstocks

Ongoing work by the project team identified a process for extracting rare earths and critical mineral (REE/CM) concentrates from acid mine drainage from coal mines, a major stream pollutant. The process removes harmful metals and separates REE/CM into economically attractive concentrates. This project explored the processing of those concentrates into individually separated, high purity metals, suitable for domestic manufacturers. The team brought unique experience in working with AMD-based feedstocks since the inception of USDOE’s coal-based REE/CM program in 2016. The project team has pioneered the recovery of rare earth/critical minerals (REE/CM) from acid mine drainage (AMD). This environmentally beneficial strategy will incentivize AMD treatment while recovering materials critical to the Nation’s defense and advanced manufacturing industries. In addition, the project will investigate the co-production of five high purity CMs from AMD, namely Co, Mn, Li, Cr, Ge. This team’s upstream and midstream recovery and processing technology has been demonstrated at the continuous, small scale pilot scale. In conjunction with the West Virginia Department of Environmental Protection, the team is constructing a full-scale, integrated, 500 gpm AMD treatment plant coupled with an REE/CM facility that will produce 21 tons REE/CM per year. Commissioning is scheduled for September 2021. This will provide feedstock for the team’s proprietary downstream processes that met the project objective: production of individually separated, high purity (ISHP) REE/CM oxides and their further processing to elemental metals (REM). To facilitate entry into the U.S. market, we have teamed up with companies that would use our products to strengthen their domestic supply chains and grow REE/CM based manufacturing in the U.S. They include Rockwell Automation, Rivian, Endress+Hauser, Inc., Northrop Grumman and Hela Novel Metals.

01 COAL, LIGNITE, AND PEAT↗

Preliminary Design of Engineering-Scale Salt Accident Analysis Facility to Support Molten Salt Reactor Licensing

Systems-level nuclear accident analysis codes for reactor licensing must be validated using experimental data that represent behaviors expected during actual full-scale accidents. Some behaviors may arise from coupled processes and only manifest at large scales. This report presents the preliminary design of the Salt Accident Analysis Facility (SAAF, pronounced “safe”), which is an experimental test facility to be constructed at Argonne that can be used to conduct integrated salt accident tests at an engineering scale. The measurement capabilities of the SAAF are based on previously developed methods and will provide the representative datasets that are needed to support molten salt reactor (MSR) licensing. Details of the design, the processes to be quantified, the measurement techniques for quantifying the processes, the variables that can be adjusted to simulate different accident scenarios, and operational considerations are presented herein. This report provides stakeholders the opportunity to give feedback on the test facility capabilities and planned analyses before it is constructed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

First lower hybrid current drive experiments on the WEST tokamak

The first lower hybrid current drive experiments in the full tungsten WEST tokamak are reported. Good wave coupling is found at rather low plasma current (q 95 ~4.3) and medium density (n e ~3×10 19 m -3 ). Reflection coefficient is in agreement with the expectation from the linear theory of coupling. With low reflection coefficients, 5MW was coupled for 2 seconds. High central electron temperature, up to 5keV, is achieved at ne = 3-4×10 19 m -3 . Flat and even hollow profiles of tungsten density are derived from the bolometry diagnostic. The stored thermal energy follows the H96-P scaling law with very slight degradation with density. The current drive efficiency has been assessed in low loop voltage (V L ~0.15V) discharges. Low plasma current operation and rather high effective charge (Z eff ~3) lead to modest current drive efficiency (η = 0.5-0.65 × 10 19 A.W -1 m -2 ). Long pulse operation (~30s) with high LHCD power (P LH =2.7MW) is achieved with stationary parameters, in particular electron and impurity densities, with the upper water-cooled tungsten divertor.

Goniche, M.↗

Inelastic Neutron Spectra of Uranium Tetrafluoride Hydrate, UF 4 (H 2 O) 2.5

Uranium tetrafluoride hydrate (UFH) is formed by immersing anhydrous UF4 under water for 12 h. UFH is therefore clearly a chemical species of environmental concern, as anhydrous UF4 is an intermediate uranium form in the nuclear fuel cycle. We use inelastic neutron scattering (INS) to probe the full vibrational spectra of UFH and its deuterated analogue in an effort to improve the fundamental understanding of its vibrational spectra. Coupled with density functional theory (DFT) calculations, the first for this compound, and full spectral modeling, we generate the complete vibrational spectra of UFH and compare them to prior optical spectroscopic results. In particular, the combination of DFT with INS allows us to identify multiple distinct chemical environments in the water bending and OH stretching regions. Whereas the water molecules directly bound to the U atoms execute OH stretching around 3600 cm –1 , a second class of H-bonded waters vibrate below 3000 cm –1 , an indicator of strong H bonding. In addition, a class of librational water modes are observed between 400 and 900 cm–1, which themselves can be separated in energy according to their chemical environments. Furthermore, measurements presented herein directly assist in the assignment of certain spectral features in the infrared spectrum and will inform future investigations of UFH for environmental or forensics purposes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Initial full core SMR simulations with NekRS

This document describes the completion of a recent milestone of the ExaSMR program concerning "Full core simulations". The ExaSMR project is developing tools for coupling Monte Carlo (MC) radiation transport solvers to a computational fluid dynamics (CFD) solver. Work is based on the Shift MC, OpenMC MC, and Nek5000/NekRS CFD codes. As part of this milestone, a novel set of pin-resolved CFD full-core simulations have been performed for the first time. These simulations represent a significant increase in capability in what is now possible with CFD on pre-Exascale systems. The simulations have been performed with the spectral element solvers NekRS on the supercomputer Summit. Multiple simulations campaigns have been conducted: (1) LES simulations in bare bundle, (2) RANS simulations in bare bundles, (3) RANS simulations with momentum sources and (4) Conjugate heat transfer calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

TReactMech v4.217

TReactMech couples geomechanical processes (poroelasticity, failure, and inelastic strain) with multiphase nonisothermal flow (derived from TOUGH2) and reactive geochemical transport. At its core is the reactive-transport code TOUGHREACT v4.13. TReactMech is an efficient hybrid parallel simulator, solving the geomechanics using finite elements and MPI/PetSc, the multiphase flow using integrated finite difference and MPI/PETSc, and the reactive chemistry using OpenMP. The advantages of TReactMech are in its multiphase flow capabilities (e.g., supercritical CO2, supercritical water, air) and parallel geomechanics including full 3-D stress tensor, shear and tensile failure, coupled to porosity and permeability changes. It is backwardly compatible with TOUGH2 and TOUGHREACT v4.13, allowing for easier transitions between the codes. TReactMech can be used to simulate many natural and engineered subsurface systems, including geothermal reservoirs, borehole heat exchangers, geologic carbon sequestration, geologic storage of nuclear waste, groundwater resources, weathering, sediment diagenesis, seafloor hydrothermal circulation, hydrofracturing in unconventional reservoirs, and injection/production-induced surface deformation.

Sonnenthal, Eric↗

Ground state property calculations of LiH n complexes using IBM Qiskit’s quantum simulator

In this study, the variational quantum eigensolver (VQE) on a quantum simulator is used in calculating ground state electronic structure properties of the LiH n , n = 1–3, complexes including their singly charged ions. Results calculated using classical electronic structure algorithms are also included. We investigate the use of the unitary coupled cluster with singles and doubles (UCCSD) Ansatz using VQE within Qiskit and compare results to full configuration interaction (FCI) calculations. Computed ground state energies, electron affinities, ionization potentials, and dipole moments are considered. We report the first-of-its-kind simulated quantum computing results of selected LiH n species and use the parity orbital to qubit mapping scheme. We find that VQE/UCCSD results are comparable to classical coupled clusters with singles and doubles for all considered systems with respect to FCI. A VQE calculation cost evaluation is included in which we evaluate performance using both Jordan–Wigner and parity orbital to qubit mapping schemes. We also discuss some of the current limitations of utilizing VQE for the study of chemical systems.

97 MATHEMATICS AND COMPUTING↗

Analysis of HolosGen Sub-Scale Simulator with Plant Dynamics Code

The Subcritical Power Module Sub-scale Simulator (SPM-SS) has been designed and constructed by HolosGen LLC under the ARPA-E MEITNER program to simulate the thermal-hydraulic and heat transfer behavior of the full-scale Holos-Quad Subcritical Power Modules (SPMs). Four coupled SPMs, each rated at 5.5MW, form the Holos-Quad gas-cooled microreactor design. The SPM-SS represents a substantially scaled-down system with a power rating less than 40 kW, equipped with an electrically heated fuel cartridge heat exchanger, an electrically heated compressor heat exchanger, and a valve actuated turbine heat exchanger, in addition to a recuperator and a cooler heat exchanger. The fuel cartridge represents a portion of the full-scale SPM core, the compressor heat exchanger mimics the temperature changes resulting from the compressor’s turbomachinery inefficiencies, the turbine heat exchanger mimics the expansion process normally occurring through the turbine, while the recuperator and cooler heat exchangers complete the subscale simulator loop. The heaters equipping the fuel cartridge and the compressor heat exchangers are electronically controlled to simulate normal and off-normal SPM operating conditions. The full-scale Holos-Quad SPM design eliminates the traditional balance of plant and executes thermal-to-electric energy conversion by means of an intercooled Brayton cycle with decoupled compressor-turbine turbomachinery. The Holos-Quad full-scale design is equipped with a multi-stage axial Low- and High-Pressure compressor, and a multistage axial turbine. The SPM-SS is designed for testing and validation of selected components which are instead coupled by a traditional balance of plant. The SPMSS is not equipped with turbo-machinery (compressor and turbine) as the development of these components were excluded from the scope of work under the ARPA-E MEITNER funding program. The SPM-SS balance of plant enables modifications, replacement and testing of individual components with different working fluids and is designed to include the turbo-machinery components that will be developed in future research . The SPM-SS can be operated with different gases, variable mass-flow-rates, pressures, and temperatures to obtain test data for selected components, whose performance can be scaled to validate the computer model of the full-scale SPM at various conditions (e.g., start-up, transients conditions). The SPM-SS can operate at the maximum Holos-Quad design pressure of 7 MPa, and a maximum temperature limited to 650 °C by the electrical heaters. Several SPM-SS tests have been conducted and analyzed with the Plant Dynamics Code (PDC) developed at the Argonne National Laboratory (ANL). These tests aimed at validating the PDC modeled predictions of the full-scale Holos-Quad design with data from selected SPM-SS components. In order to address SPM-SS specific characteristics, such as components heat losses and absence of turbomachinery components, some modifications to the PDC have been implemented to factor the design differences from the full-scale Holos-Quad SPM to the SPM-SS. As the PDC offers capabilities to analyze systems with different working fluids, air, nitrogen, and helium were utilized as the SPM-SS working fluids. Air was utilized to fine-tune the SPM-SS Systems Structures and Components (SSCs), nitrogen was utilized to pressure test the SPM-SS loop at the SPMs design maximum pressure of 7MPa. Helium was utilized as the working fluid circulating through the SPM-SS SSCs for specific tests to validate the PDC predictions of the fuel cartridge heat exchanger. SPM-SS tests data were also analyzed with both the steady-state and transient analysis capabilities offered by the PDC. This report describes the PDC analysis of the SPM-SS tests data, including the necessary code modifications and comparison of the code results with the experimental data. Based on the results, a discussion is presented on how the analysis supports design and transient calculations of the full-scale Holos-Quad microreactor. Also based on the results of this work, recommendations are made for future optimizations of the SPM-SS components and PDC model development needs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗