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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 19 records

Cited Reference Analysis in a National Laboratory to Assess Journal Usage

Librarians at a large, federally funded, multidisciplinary research organization sought to assess the value provided by the library’s collections. One method for capturing this value includes determining how well their library’s collections meet researcher needs, as expressed by the materials those researchers choose to cite in the production of new scholarly communications. A cited reference analysis was performed on the publications originating from the institution to provide the necessary data for the assessment, as well as to aid in the creation of a core list of journals which will inform future collection development efforts. Overall, this paper fills a gap in the library and information science literature by addressing the citation behaviors of researchers at a large multidisciplinary government research facility, a setting that has not been examined previously.

99 GENERAL AND MISCELLANEOUS↗

Q-POP-Thermo: A general-purpose thermodynamics solver for ferroelectric materials

We report that Q-POP-Thermo is a program designed to compute thermodynamic monodomain equilibrium states and their properties for ferroelectric single crystals and thin films based on the Landau-Ginzburg-Devonshire (LGD) Theory. Utilizing symbolic manipulation with the SymPy Library, the governing equations along with appropriate boundary conditions are solved for speedy minimization of the free energy of a crystal. Utilizing the popular Differential Evolution algorithm, with appropriate hybridization, multiple phase diagrams, such as the pressure-temperature phase diagram for bulk single crystals and the common strain-temperature phase diagram for monodomain thin-film systems can be readily generated. Furthermore, a variety of material properties of stable ferroelectric phases, including dielectric, piezoelectric, and electrocaloric properties, can simultaneously be calculated. Validation studies are presented for both thin-film and single crystal systems to test the effectiveness and capability of the open-source program.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

On the Response of a Herschel–Bulkley Fluid Due to a Moving Plate

In this paper, we study the boundary-layer flow of a Herschel–Bulkley fluid due to a moving plate; this problem has been experimentally investigated by others, where the fluid was assumed to be Carbopol, which has similar properties to cement. The computational fluid dynamics finite volume method from the open-source toolbox/library OpenFOAM is used on structured quad grids to solve the mass and the linear momentum conservation equations using the solver “overInterDyMFoam” customized with non-Newtonian viscosity libraries. The governing equations are solved numerically by using regularization methods in the context of the overset meshing technique. The results indicate that there is a good comparison between the experimental data and the simulations. The boundary layer thicknesses are predicted within the uncertainties of the measurements. The simulations indicate strong sensitivities to the rheological properties of the fluid.

36 MATERIALS SCIENCE↗

Montana Community-Scale Solar Strategy Project (Final Technical Report)

Grid-tied solar photovoltaic (PV) development began gradually in Montana, initially taking root in the early 2000s, largely in the form of small residential systems, rarely larger than two kilowatts. Utility support for solar technology through public benefit funding triggered the installation of the state’s first solar PV installations on community-owned facilities including schools, libraries, fire stations and local government buildings in the mid-2000s. By 2016, solar PV installations totaled approximately 28 megawatts of installed capacity, generating less than 0.05% of electricity sold in Montana. Montana’s solar fleet in 2016 included 17 megawatts of utility-scale solar farms, and three shared solar projects developed by rural electric cooperatives that ranged from 25 to 50 kilowatts in size. However, with only 3,000 households utilizing solar PV, either through an on-site installation or participation in a shared solar project, the potential benefits and reach of solar technology was limited. The Montana Solar Community Project (MSCP) was developed by the Montana Energy Office (MEO) at the Department of Environmental Quality in order to implement a “community-scale” solar energy strategy for the state that would cost-effectively expand Montanans’ access to solar PV. This project defines three types of community-scale solar projects: shared solar, community-sited solar, and group purchasing programs. The MSCP project conducted research and stakeholder engagement that helped to inform and develop model community-scale initiatives and an overarching community-scale solar strategy for Montana. Specifically, the project included a solar market assessment, stakeholder meetings across Montana, development of a menu of community-scale solar options, a study of solar potential on schools, community solar market research, and community-scale project implementation support. MSCP activities were successful in implementing solar projects and supporting solar development in communities across Montana. Project activities realized 280 kW of newly installed solar from two solarize programs, a shared solar array at a rural electric cooperative, and a solar array atop a Bozeman high school. The community-scale project implementation support and Solar on Schools components of the project resulted directly in the analysis and design of nearly 2 MW of distributed solar systems across the state. The Solar on Schools analysis alone produced solar designs for 25 schools, representing 920.8 kW of solar potential. Many of the deliverables from this project provide guidance on future development of community-scale solar in Montana, and resulted in a number of important conclusions about community-scale solar in Montana. There is strong interest in community-scale solar in Montana, as noted during stakeholder meetings, in response to solar market research surveys, and as seen by applications for implementation support grants provided by MEO. Project activities also suggest that Montanans demonstrated a desire and need for more information about solar energy technology, solar financing options, and the state’s policy and regulatory framework. Additionally, the project found that schools will be key partners for future community-scale solar programs. In addition to being excellent hosts for solar arrays, schools have the opportunity to use the installation of a solar array to develop educational materials and curricula to educate Montana’s future leaders about these technologies, which can be shared and replicated across the state. Project activities laid a clear path forward for solar energy in Montana. Certain activities have concrete next steps. For example, numerous solar arrays were designed for schools and other public buildings around the state. Many of those designs will be used as soon as funding becomes available. Other activities have less developed next steps, though lay the foundation for future work. The solar market assessment, solar market research, and community stakeholder meetings are good examples. These documents can be used as stepping stones to increase renewable energy education, increase stakeholder outreach, and support communities as they seek to develop community-scale solar projects.

14 SOLAR ENERGY↗

Be like Oppenheimer: Donate your weapons information for the next generation of LANL researchers

You can follow the Lab’s first physicists, J. Robert Oppenheimer, Richard Feynman, Hans Bethe, and so many others through the years, plus know your information is helping future researchers — just like our first scientists did for you. How? Donate your physical or digital classified weapons records to the Lab’s National Security Research Center (NSRC), said Riz Ali, NSRC Director. The NSRC houses 80 years’ worth of one-of-kind records, which total in the millions and include nearly every medium imaginable. It is the Laboratory’s largest collection of research materials and the largest classified library of any Department of Energy lab. It all started with Oppenheimer, our first Lab director, and his Technical Library that was established during the Manhattan Project, which was the U.S. government’s top-secret effort to create the first atomic bombs to help end World War II. “Few NSRC patrons are aware that most of its vital materials come from the Lab’s own workforce,” said Chris C’de Baca, the NSRC’s Group Leader. “A significant portion of our critical material — which today’s researchers access regularly — is a direct contribution from research scientists. If people don’t contribute, then we won’t have the information we need when people come to the NSRC for research.”

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Take an unclassified peek inside the Lab’s classified library

Just think of these sample relics: A step-by-step manual on how to assemble a Fat Man atomic bomb. A patent application for the world’s first nuclear weapons. Laboratory notebooks of Nobel laureates. And much more. The collections at the National Security Research Center (NSRC) contain millions of historical materials and traces its origin to the Technical Library started by J. Robert Oppenheimer in 1943 as part of the Manhattan Project, which was the U.S. government’s top-secret effort to create the first atomic bombs. Since then, these collections have grown and are relied upon by today’s scientists, engineers, and researchers who support our national security mission. The NSRC is the Lab’s classified library that also houses unclassified legacy materials. In recognition of National Library Week (April 3 - 9), staff from the NSRC picked some of their favorite pieces of preserved Laboratory history.

99 GENERAL AND MISCELLANEOUS↗

PDBx/mmCIF Ecosystem: Foundational Semantic Tools for Structural Biology

PDBx/mmCIF, Protein Data Bank Exchange (PDBx) macromolecular Crystallographic Information Framework (mmCIF), has become the data standard for structural biology. With its early roots in the domain of small-molecule crystallography, PDBx/mmCIF provides an extensible data representation that is used for deposition, archiving, remediation, and public dissemination of experimentally determined three-dimensional (3D) structures of biological macromolecules by the Worldwide Protein Data Bank (wwPDB, wwpdb.org). Extensions of PDBx/mmCIF are similarly used for computed structure models by ModelArchive (modelarchive.org), integrative/hybrid structures by PDB-Dev (pdb-dev.wwpdb.org), small angle scattering data by Small Angle Scattering Biological Data Bank SASBDB (sasbdb.org), and for models computed generated with the AlphaFold 2.0 deep learning software suite (alphafold.ebi.ac.uk). Community-driven development of PDBx/mmCIF spans three decades, involving contributions from researchers, software and methods developers in structural sciences, data repository providers, scientific publishers, and professional societies. Having a semantically rich and extensible data framework for representing a wide range of structural biology experimental and computational results, combined with expertly curated 3D biostructure data sets in public repositories, accelerates the pace of scientific discovery. Herein, we describe the architecture of the PDBx/mmCIF data standard, tools used to maintain representations of the data standard, governance, and processes by which data content standards are extended, plus community tools/software libraries available for processing and checking the integrity of PDBx/mmCIF data. Use cases exemplify how the members of the Worldwide Protein Data Bank have used PDBx/mmCIF as the foundation for its pipeline for delivering Findable, Accessible, Interoperable, and Reusable (FAIR) data to many millions of users worldwide.

59 BASIC BIOLOGICAL SCIENCES↗

A Full-Stack Exploration of Language-Based Parallelism in Fortran 2023

This poster explores native parallel features in Fortran 2023 through the lens of supporting applications with libraries, compilers, and parallel runtimes. The language revision informally named Fortran 2008 introduced parallelism in the form of Single Program Multiple Data (SPMD) execution with two broad feature sets: (1) loop-level parallelism via do concurrent and (2) a Partitioned Global Address Space (PGAS) comprised of distributed “coarray” data structures. Fortran’s native parallelism has demonstrated high performance [1] and reduced the burden of inserting what sometimes amounts to more directives than code. Several compilers support both feature sets, typically by translating do concurrent into serial do loops annotated by parallel directives and by translating SPMD/PGAS features into direct calls to a communication library. Our research focuses primarily on two questions: (1) can the compiler’s parallel runtime library be developed in the language being compiled (Fortran) and (2) can we define an interface to the runtime that liberates compilers from being hardwired to one runtime and vice versa. We are answering these questions by developing the Parallel Runtime Interface for Fortran (PRIF) [2] and the Co-Array Fortran Framework of Efficient Interfaces to Network Environments (Caffeine) [3]. Caffeine is initially targeting adoption by LLVM Flang, a new open-source Fortran compiler developed by a broad community in industry, academia, and government labs. We are also exploring the use of these features in Inference-Engine, a deep learning library designed to facilitate neural network training and inference for high-performance computing applications written in modern Fortran.

Rasmussen, Katherine↗

Data-Driven Mapping of the Cesium Cadmium Bromide Phase Space Utilizing a Soft-Chemistry Approach

Soft-chemistry techniques provide a versatile approach to synthesizing inorganic materials under mild conditions, enabling access to compositions and structures that are challenging to achieve through traditional thermodynamically driven solid-state methods. However, these solution-based routes often result in phase competition, requiring precise control over reaction conditions to achieve selective product formation. While one-variable-at-a-time (OVAT) approaches have traditionally been used for phase selection, data-driven strategies are emerging as more efficient methods for navigating complex synthetic spaces. Ternary metal halides, such as cesium cadmium bromides (Cs–Cd–Br), are of growing interest due to their potential in wide and ultrawide band gap applications. Unlike the well-studied cesium lead halide phases, the compositional diversity and solution-based synthesis of ternary Cs–Cd–Br phases remain largely unexplored. This study systematically investigates the synthetic phase space of the Cs–Cd–Br system by constructing a data-driven phase map. Using a common set of precursors and a standardized experimental procedure, we successfully synthesize all four known Cs–Cd–Br phases—CsCdBr 3 , Cs 2 CdBr 4 , Cs 3 CdBr 5 , and Cs 7 Cd 3 Br 13 —each exhibiting distinct structures, morphologies, and optical properties. Our findings highlight the potential of soft-chemistry methods for expanding the library of ternary metal halides and provide key insights into the thermodynamic and kinetic factors governing phase formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

AMR-Wind [SWR-20-85]

AMR-Wind is a massively parallel, block-structured adaptive-mesh, incompressible flow solver for wind turbine and wind farm simulations. The solver is built on top of the AMReX library. AMReX is developed at LBNL , NREL , and ANL as part of the Block-Structured AMR Co-Design Center in DOE's Exascale Computing Project. AMReX library provides the mesh data structures, mesh adaptivity, as well as the linear solvers used for solving the governing equations. The primary applications for AMR-Wind are: performing large-eddy simulations (LES) of atmospheric boundary layer (ABL) flows, simulating wind farm turbine-wake interactions using actuator disk or actuator line models for turbines, and as a background solver when coupled with a near-body solver with overset methodology to perform blade-resolved simulations of multiple wind turbines within a wind farm.

Ananthan, Shreyas↗

kynema-sgf [SWR-20-85]

Kynema-SGF (formerly AMR-Wind), wherein SGF stands for structured-grid fluid dynamics, is a massively parallel, block-structured adaptive-mesh, incompressible flow solver. The codebase was initiated in 2019 from incflo. The solver is built on top of the AMReX library. AMReX library provides the mesh data structures, mesh adaptivity, as well as the linear solvers used for solving the governing equations. Kynema-SGF is actively developed and maintained by a dedicated multi-institutional team from Lawrence Berkeley National Laboratory, National Laboratory of the Rockies, and Sandia National Laboratories. The primary applications for Kynema-SGF are: performing large-eddy simulations (LES) of atmospheric boundary layer (ABL) flows, simulating wind farm turbine-wake interactions using actuator disk or actuator line models for turbines, and as a background solver when coupled with a near-body solver (e.g., Kynema-UGF) with overset methodology to perform blade-resolved simulations of multiple wind turbines within a wind farm. For offshore applications, the ability to model the air-sea interaction effects and its impact on the ABL characteristics is another focus for the code development effort. As with other codes in the Kynema ecosystem, Kynema-SGF shares the following objectives: *an open, well-documented implementation of the state-of-the-art computational models for modeling wind farm flow physics at various fidelities that are backed by a comprehensive verification and validation (V&V) process; *be capable of performing the highest-fidelity simulations of flow fields within wind farms; and *be able to leverage the high-performance leadership class computing facilities available at DOE national laboratories.

Ananthan, Shreyas↗

A high-throughput experimentation platform for data-driven discovery in electrochemistry

Automating electrochemical analyses combined with artificial intelligence is poised to accelerate discoveries in renewable energy sciences and technologies. This study presents an automated high-throughput electrochemical characterization (AHTech) platform as a cost-effective and versatile tool for rapidly assessing liquid analytes. The Python-controlled platform combines a liquid handling robot, potentiostat, and customizable microelectrode bundles for diverse, reproducible electrochemical measurements in microtiter plates, minimizing chemical consumption and manual effort. To showcase the capability of AHTech, we screened a library of 180 small molecules as electrolyte additives for aqueous zinc metal batteries, generating data for training machine learning models to predict Coulombic efficiencies. Key molecular features governing additive performance were elucidated using Shapley Additive exPlanations and Spearman’s correlation, pinpointing high-performance candidates like cis-4-hydroxy-d-proline, which achieved an average Coulombic efficiency of 99.52% over 200 cycles. The workflow established herein is highly adaptable, offering a powerful framework for accelerating the exploration and optimization of extensive chemical spaces across diverse energy storage and conversion fields.

Lin, Dian-Zhao [Johns Hopkins University, Baltimor↗

Data Science-Driven Analysis of Substrate-Permissive Diketopiperazine Reverse Prenyltransferase NotF: Applications in Protein Engineering and Cascade Biocatalytic Synthesis of (-)-Eurotiumin A

Prenyltransfer is an early-stage carbon-hydrogen bond (C-H) functionalization prevalent in the biosynthesis of a diverse array of biologically active bacterial, fungal, plant, and metazoan diketopiperazine (DKP) alkaloids. Toward the development of a unified strategy for biocatalytic construction of prenylated DKP indole alkaloids, we sought to identify and characterize a substrate-permissive C2 reverse prenyltransferase (PT). As the first tailoring event within the biosynthesis of cytotoxic notoamide metabolites, PT NotF catalyzes C2 reverse prenyltransfer of brevianamide F. Solving a crystal structure of NotF (in complex with native substrate and prenyl donor mimic dimethylallyl S-thiolodiphosphate (DMSPP)) revealed a large, solvent-exposed active site, intimating NotF may possess a significantly broad substrate scope. To assess the substrate selectivity of NotF, we synthesized a panel of 30 sterically and electronically differentiated tryptophanyl DKPs, the majority of which were selectively prenylated by NotF in synthetically useful conversions (2 to > 99%). Quantitative representation of this substrate library and development of a descriptive statistical model provided insight into the molecular origins of NotF's substrate promiscuity. This approach enabled the identification of key substrate descriptors (electrophilicity, size, and flexibility) that govern the rate of NotF-catalyzed prenyltransfer, and the development of an "induced fit docking (IFD)-guided" engineering strategy for improved turnover of our largest substrates. We further demonstrated the utility of NotF in tandem with oxidative cyclization using flavin monooxygenase, BvnB. This one-pot, in vitro biocatalytic cascade enabled the first chemoenzymatic synthesis of the marine fungal natural product, (-)-eurotiumin A, in three steps and 60% overall yield.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fielding Freedom of Information Act (FOIA) requests at the National Security Research Center

For staff at the Lab’s National Security Research Center, fulfilling requests for information can sometimes be a bit otherworldly. Some of these requests are made under the Freedom of Information Act or FOIA, which are submitted to NNSA by the public and directed to LANL for records search and review. The topics of these requests range from technical reports to records on unidentified flying objects. “Fulfilling FOIA requests is an important part of what we do here,” said NSRC senior archivist Daniel Alcazar (WRS-NSRCMS). “It’s critical to our mission to ensure the public has access to information it has the right to see.” Congress passed the FOIA in 1967, giving any person the right to request access to federal agency records so they can better understand the U.S. Government’s operations and activities. Federal agencies are required to disclose information requested under the FOIA, unless it falls under one or more of nine exemptions protecting interests such as personal privacy, national security, and law enforcement. Often described as the law that keeps citizens in the know about the government, the FOIA is a vital part of U.S. democracy. The Laboratory’s FOIA program works with over a hundred requests for records each year. As the Lab’s classified research and technical library dedicated to information stewardship and education, the National Security Research Center (NSRC) regularly assists with these requests– as many as 45 per year. Public queries cover a spectrum of topics, but most common include requests for Manhattan Project era documents and memoranda, Los Alamos technical reports, Los Alamos-produced historical and scientific motion picture film and videos, as well as those seeking any documents or files pertaining to a former scientist, engineer or employee. While less common, Alcazar estimates that he receives a few FOIA requests a year related to unidentified flying objects (UFOs) and unexplained aerial phenomena (UAP).

99 GENERAL AND MISCELLANEOUS↗

Graph-Based Representations and Applications to Process Simulation

Rapid and robust convergence of a process flowsheet is critical to enable large-scale simulations that address core scientific questions related to process design, optimization, and sustainability. However, due to the highly coupled and nonlinear nature of chemical processes, efficiently solving a flowsheet remains a challenge. In this work, we show that graph representations of the underlying physical phenomena in unit operations may help identify potential avenues to systematically reformulate the network of equations and enable more robust topology-based convergence of flowsheets. To this end, we developed graph abstractions of the governing equations of vapor-liquid and liquid-liquid equilibrium separation equipment. These graph abstractions consist of a mesh of interconnected variable nodes and equation nodes that are systematically generated through PhenomeNode, a new open-source library in Python developed in this study. We show that partitioning the graph into separate mass, energy, and equilibrium subgraphs can help decouple nonlinearities and guide decomposition algorithms. By employing the graph abstraction on an industrial separation process for separating glacial acetic acid from water, we implemented a new block decomposition scheme in BioSTEAM and demonstrated that this can accelerate convergence over a traditional sequential modular approach.

Distillation↗

CSPlib: A performance portable parallel software toolkit for analyzing complex kinetic mechanisms

Computational singular perturbation (CSP) is a method to analyze dynamical systems. It targets the decoupling of fast and slow dynamics using an alternate linear expansion of the right-hand side of the governing equations based on eigenanalysis of the associated Jacobian matrix. This representation facilitates diagnostic analysis, detection and control of stiffness, and the development of simplified models. For this work, we have implemented CSP in a C++ open-source library CSPlib using the Kokkos parallel programming model to address portability across diverse heterogeneous computing platforms, i.e., multi/many-core CPUs and GPUs. We describe the CSPlib implementation and present its computational performance across different computing platforms using several test problems. Specifically, we test the CSPlib performance for a constant pressure ignition reactor model on different architectures, including IBM Power 9, Intel Xeon Skylake, and NVIDIA V100 GPU. The size of the chemical kinetic mechanism is varied in these tests. As expected, the Jacobian matrix evaluation, the eigensolution of the Jacobian matrix, and matrix inversion are the most expensive computational tasks. When considering the higher throughput characteristic of GPUs, GPUs performs better for small matrices with higher occupancy rate. CPUs gain more advantages from the higher performance of well-tuned and optimized linear algebra libraries such as OpenBLAS.

97 MATHEMATICS AND COMPUTING↗

SAM Theory Manual

The System Analysis Module (SAM) is an advanced and modern system analysis tool under development at Argonne National Laboratory for advanced non-LWR reactor safety analysis. It aims to provide fast-running, modest-fidelity, whole-plant transient analyses capabilities, which are essential for fast turnaround design scoping and engineering analyses of advanced reactor concepts. While SAM is being developed as a system-level modeling and simulation tool, advanced modeling techniques being implemented include a reduced-order three-dimensional module, pseudo 3-D conjugate heat transfer modeling in reactor core, flexible and multi-scale modeling of heat transfer between fluid and structures, in addition to the advances in software environments and design, and numerical methods. SAM aims to be a generic system-level safety analysis tool for advanced non-LWRs, including Liquid-Metal-cooled fast Reactors (LMR), Molten Salt Reactors (MSR), Fluoride-salt-cooled High- temperature Reactors (FHR), and High-Temperature Gas-cooled Reactors (HTGR). SAM takes ad- vantage of advances in physical modeling, numerical methods, and software engineering to enhance its user experience and usability. It utilizes an object-oriented computational framework (MOOSE), and its underlying meshing and finite-element library and linear and non-linear solvers, to leverage the modern advanced software environments and numerical methods. This document provides the theoretical and technical basis of the code to help users understand the underlying physical models (such as governing equations, closure models, and component models), system modeling approaches, numerical discretization and solution methods, and the overall capabilities in SAM. As new code capabilities and features are added, the SAM Theory Manual will be updated periodically to keep it consistent with the state of the development.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

SAM Theory Manual

The System Analysis Module (SAM) is an advanced and modern system analysis tool under development at Argonne National Laboratory for advanced non-LWR reactor safety analysis. It aims to provide fast-running, modest-fidelity, whole-plant transient analyses capabilities, which are essential for fast turnaround design scoping and engineering analyses of advanced reactor concepts. While SAM is being developed as a system-level modeling and simulation tool, advanced modeling techniques being implemented include a reduced-order three-dimensional module, pseudo 3-D conjugate heat transfer modeling in reactor core, flexible and multi-scale modeling of heat transfer between fluid and structures, in addition to the advances in software environments and design, and numerical methods. SAM aims to be a generic system-level safety analysis tool for advanced non-LWRs, including Liquid-Metal-cooled fast Reactors (LMR), Molten Salt Reactors (MSR), Fluoride-salt-cooled High-temperature Reactors (FHR), and High-Temperature Gas-cooled Reactors (HTGR). SAM takes advantage of advances in physical modeling, numerical methods, and software engineering to enhance its user experience and usability. It utilizes an object-oriented computational framework (MOOSE), and its underlying meshing and finite-element library and linear and non-linear solvers, to leverage the modern advanced software environments and numerical methods. This document provides the theoretical and technical basis of the code to help users understand the underlying physical models (such as governing equations, closure models, and component models), system modeling approaches, numerical discretization and solution methods, and the overall capabilities in SAM. As new code capabilities and features are added, the SAM Theory Manual will be updated periodically to keep it consistent with the state of the development.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗