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At least 1,333 records · Page 74

Untargeted, tandem mass spectrometry (LC/MS-MS) metaproteomes from soil samples in control and warming plots in Blodgett Forest, CA (2014-2021)

The pathways of carbon transport and loss through and from soils—soil organic matter (SOM) depolymerization to dissolved organic carbon and mineralization to carbon dioxide (CO2)—are fundamentally driven by microbial activity, which is strongly regulated by environmental conditions. As part of Lawrence Berkeley National Laboratory (LBNL) Terrestrial Ecosystem Science (TES) Belowground Biogeochemistry Science Focus Area (SFA), we have established a novel whole-soil long-term warming experiment at the University of California (UC) Blodgett Forest Research Station (Sierra Nevada) in 2014, where we study the role of biogeochemical, microbial and geochemical process interactions in SOM decomposition and stabilization. This package contains soil metaproteomics data in the context of site specific metagenomes from soil depth profiles in three paired control and warming plots from a temperate mixed forest in Northern California. Each paired plot had been subjected to experimental warming since June 2014 to simulate a predicted climate change scenario for northern California. These metaproteomes were collected in 2018 after 4.5 years of warming from five depth intervals (0-10 cm, 10-30 cm, 30-45 cm, 45-60 cm, 60-80 cm). For protein identification, the collected spectra were searched following a target-decoy search strategy against a database of metagenome predicted proteins (covering 96 samples from 2014 to 2021) representing the complete sequence diversity at the site. Data was searched with mass spectrometry database search tool (MS-GF+) using Pacific Northwest National Laboratory (PNNL)'s Data Management System (DMS) Processing pipeline. The metagenomes are published as part of another data package. Raw metaproteomic data and the data products from MS-GF+ are deposited in the Mass Spectrometry Interactive Virtual Environment (MassIVE) database under accession no. MSV000097826. Here we present a dataset that includes spectral counts for the detected proteins across samples (EMSL50964_BrodieAllMAGs_Globals_SC.txt), the sequences of the detected proteins, and sample metadata file that contains site information for the soil metaproteome samples.

Belowground Biogeochemistry Science Focus Area↗

Path Integral Monte Carlo Simulations of Iron Plasmas (Final Technical Report)

This documents is the final technical report for our grant entitled "Path Integral Monte Carlo Simulations of Iron Plasmas" that focused on developing path integral Monte Carlo (PIMC) computer simulations. This techniques will be developed to study plasmas composed of heavier elements including iron and other third row elements. Equations of state (EOS) and transport properties will be derived in the regime of warm dense matter (WDM) and dense plasmas where existing first-principles methods cannot be applied. While standard density functional theory (DFT) has been used to accurately predict the structure of many solids and liquids up to temperatures on the order of 100,000 K, this method is not applicable at much higher temperature because the number of partially occupied electronic orbitals reaches intractably large numbers or the use of finite-temperature free energy functionals in orbital-free DFT introduces an uncontrolled approximation. Here we focus on PIMC methods that become more and more efficient with increasing temperatures and still include all electronic correlation effects. In this approach, electronic excitations increase the efficiency rather than reduce it. While it had commonly been assumed this method could only be applied to elements without core electrons, we showed that PIMC with free-particle nodes works well for first-row elements (PRL 108 (2012) 115502). Most recently, we extended the applicability range of all-electron PIMC to second-row elements by adopting localized nodal surfaces (PRL 115 (2015) 176403). To simulate third-row elements efficiently under WDM conditions, we propose a new method to remove core electrons by introducing pseudo-nodes. We explain our approach step by step and present preliminary results. We focus our method development on getting PIMC simulations of iron to work because of its fundamental importance for WDM and astrophysics. Then we move on to krypton and copper-doped beryllium, a ICF ablator material. We plan to continue working on key second-row material such as Na, Mg, MgO, Al, silica, and silicon-doped plastic ablators. Our collaborators at LLNL, will use our PIMC EOS data both as comparisons to existing semi-empirical, EOS-generating schemes, and as input for continuum radiation hydrodynamics simulations. We will establish an efficient pipeline from PIMC to macroscopic continuum studies of materials response. An emphasis will be placed on benchmarking such methods for plasmas of heavy elements at the very high temperatures (~100 eV) and low densities that are generated when Hohlraum radiation heats the ablator material in indirect drive laser experiments. Results from changes to the EOS will be of immeasurable importance to the designers at the National Ignition Facility (NIF) and at other facilities. Starting with our EOS of Cu-doped Be, our second collaborator at LLE, will perform real-time simulations of laser fusion experiments at the Omega laser and at the NIF to determine how sensitive the compression path depends on the ablator EOS. Since our collaborator also has experience in performing orbital-free DFT calculations, we propose to compare predictions from this method with PIMC results. In joint publications, we plan to analyze the accuracy of different free-energy functionals in order to understand why existing orbital-free DFT calculations do not predict compression peaks along the shock Hugoniot curve that we see with PIMC. The peaks are caused by the ionization of various electron shells. Their accurate characterization is important to compare with experimental results. We will break new ground by developing PIMC techniques that can simulate iron and all other third row elements in the plasma and WDM regimes. We introduce the concept of pseudo-nodes for the efficient treatment of the core-electrons. The EOS and transport properties will be derived and published online in the form of a new WDM database. Our PIMC EOS calculations will benchmark and possibly replace semi-analytical EOS tables like QEOS or SESAME, which will impact the hydrocode simulation community and will affect the design of NIF targets. Our PIMC results will help to improve the accuracy of orbital-free DFT simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Assessing High-Throughput Descriptors for Prediction of Transparent Conductors

The growth of materials databases has offered significant quantities of data to mine for new energy materials using high-throughput screening methodologies. One application of interest to energy and optoelectronics is the prediction of new high performing p-type transparent conductors (TCs). Yet, screening methods for such materials have never been validated over the breadth of computed materials properties. In this study, we compile an experimental data set of 74 bulk crystal structures corresponding to known state-of-the-art n-type and p-type TCs and compute a series of corresponding computational descriptor properties. Our goals are to (1) compare computational descriptors to experimentally demonstrated properties of real materials in the data set, (2) determine the ability of ground state, density functional theory (DFT)-based computational screening methodologies to identify these experimentally realized TCs, and (3) use this understanding to estimate reasonable screening cutoffs for four commonly used descriptors. First, stability calculations demonstrate that most materials in the data set have an energy above the convex hull ( E hull ) of <100 meV/atom, and we also propose a Pourbaix analysis technique to estimate moisture stability. Second, we find a lenient cutoff for the DFT PBE band gap of 0.5 eV is sufficient to include a majority of the wide gap candidates and exclude narrow gap compounds. Next, the effective mass, m *, is found to correlate weakly to conductivity in the p-type materials as compared with n-type materials, which may motivate an increase in the m * cutoff as well. Lastly, we perform an uncertainty analysis and literature comparison for the branch point energy (BPE), a qualitative descriptor for dopability. We discover the BPEs of most n-type materials to lie near the conduction band and those of most p-type materials to lie at midgap; this is a significant distinction, implying BPE to be a more definitive descriptor for n-type TC materials. By assessing the validity of this simple screening methodology via comparing experimental data to computational descriptors, we aim to motivate and strengthen future materials discovery efforts in the field of transparent conductors and beyond.

36 MATERIALS SCIENCE↗

Validation of IMEP on Alcator C-Mod and JET-ILW ELMy H-mode plasmas

Abstract The recently developed integrated model based on engineering parameters (IMEP) (Luda et al 2020 Nucl. Fusion 61 126048; Luda et al 2021 Nucl. Fusion 60 036023), so far validated on ASDEX Upgrade, has been tested on a database of 3 Alcator C-Mod and 55 JET-ILW ELMy (type I) H-mode stationary phases. The empirical pedestal transport model included in IMEP, consisting now of imposing a fixed value of R < ∇ T e > / T e , t o p = − 82.5 , allows an accurate prediction of the pedestal top temperature (when the pedestal top density is fixed to the experimental measurements) across these three machines with different sizes, when the pedestal is peeling–ballooning (PB) limited. Cases far from the ideal PB boundary, corresponding to high edge Spitzer resistivity, are instead strongly overpredicted by IMEP. A comparison between the predictions of Europed and IMEP for a subset of JET-ILW cases shows that IMEP can more accurately reproduce the experimental pedestal width. This allows IMEP to better capture profile effects on the pedestal stability, and therefore to correctly describe the negative effect of fueling on the pedestal pressure for PB limited cases. A strong correlation between the separatrix density and the fueling rate has been identified for a subset of JET-ILW cases, when taking into account different divertor configurations. Overall, these promising results encourage further developments of integrated models to obtain reliable predictions of pedestal and global confinement using only engineering parameters for present and future machines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Hydrogen Permeation Analysis Tool

There is a rising need for the measurement and understanding of hydrogen transport properties in materials for the energy and transportation industries. The Hydrogen Permeation Analysis Tool (HyPAT) provides a user friendly interface for batch analysis of dynamic hydrogen permeation data to calculate the transport properties permeability, solubility, and diffusivity. A built in literature database provides an easy comparison to known values. A common method for measuring these hydrogen transport properties is dynamic pressure rise permeation experiments, for example, those done in the Static Gas Absorption and Permeation (SGAP) experiment at INL. Most laboratories develop individual, in-house codes for data analysis. HyPAT provides a platform that can be adopted by other user groups for such experimental analysis and significantly reduce personnel time spent performing data analysis.

Fuerst, ThomasF↗

Enhanced Hanford Low-Activity Waste Glass Property Data Development: Phase 2

The U.S. Department of Energy’s (DOE) Office of River Protection (ORP) requested Pacific Northwest National Laboratory (PNNL) to provide expert evaluation and experimental work in support of the River Protection Project vitrification technology development (DOE 2012). This work was performed under the PNNL project titled “ORP Glass Support Work.” One task of this project—Enhanced Hanford Waste Glass Models—is the subject of this report. The long-term objective of this work is to expand the Hanford site low-activity waste (LAW) glass database and property composition models to cover the balance of the Hanford site tank waste treatment and immobilization mission. This report presents the glass compositions and glass property data developed in Phase 2 of the enhanced Hanford LAW glass property data development effort. When the data development effort for enhanced Hanford LAW glasses is complete, enhanced LAW glass property models will be developed. Section 1.1 summarizes the status of the LAW glass composition regions and waste loading constraints prior to the data development effort documented in this report. Section 1.2 summarizes the LAW Phase 2 glass composition region and test matrix. Section 1.3 documents the quality assurance program used in performing the work discussed in this report.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Combustion of interacting droplet arrays in a microgravity environment

This research program involves the study of one and two dimensional arrays of droplets in a buoyant-free environment. The purpose of the work is to extend the database and theories that exist for single droplets into the regime where droplet interactions are important. The eventual goal being to use the results of this work as inputs to models on spray combustion where droplets seldom burn individually; instead the combustion history of a droplet is strongly influenced by the presence of the neighboring droplets. The emphasis of the present investigation is experimental, although comparison will be made to existing theoretical and numerical treatments when appropriate. Both normal gravity and low gravity testing will be employed, and the results compared. The work to date will be summarized in the next section, followed by a section detailing the future plans.

Dietrich, Daniel L.↗

Theoretical Screening of Solid Sorbents for CO{sub 2} Capture

By combining thermodynamic database searches with density functional theory and lattice phonon dynamics, a screening methodology was developed to identify promising solid sorbent candidates for CO{sub 2} capture. This methodology has been used to screen hundreds of solid compounds and some of the promising candidates to date have been reported in literature. This screening methodology is particularly relevant for the case of materials for which experimental thermodynamic data is not available. Such areas of interest are represented by the case of solid mixtures and doped materials, where thermodynamic data are generally not available but for which the crystallographic structure is known or can be easily determined.

36 MATERIALS SCIENCE↗

Centralized System Management of IPMI Enabled Platforms Using EPICS

Intelligent Platform Management Interface (IPMI) is a specification for computer hardware platform management and monitoring. The interface includes features for monitoring hardware sensors like fan speed and device temperature, inventory discovery, event propagation and logging. All IPMI functionality is accessible without the host operating system running. With its wide support across hardware vendors and the backing of a standardization committee, it is a compelling instrumentation for integration into a control system for large experimental physics projects. Integrating IPMI into EPICS provides the benefit of centralized monitoring, archiving and alarming integrated with the facility control system. A new project has been started to enable this capability by creating a native EPICS device driver built on the open-source FreeIPMI library for the remote host connection interface. The driver supports automatic system components discovery for creating EPICS database templates, detailed device information from Field Replaceable Unit interface, sensor monitoring with remote threshold management, geographical PV addressing in PICMG based platforms and PICMG front panel lights readout.

Vodopivec, Klemen↗

Update on NEA-TDB Database Development and Database Formatting Tool

This progress report (Level 4 Milestone Number M4SF-21LL010302062) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within the Crystalline International Collaborations Activity Number SF-21LL01030206. The activity is focused on our long-term commitment of engaging our partners in international nuclear waste repository research. This includes participation in the Nuclear Energy Agency Thermochemical Database (NEA TDB) Project (Cindy Atkins-Duffin) and development of methodologies for integrating US and international thermodynamic databases for use in SFWST Generic Disposal System Assessment (GDSA) efforts. LLNL is supporting the overall objectives of the Disposal Research (DR) Crystalline International Collaborations Research and Development (R&D) control account. The objective of this control account is to advance our understanding of long-term disposal of spent fuel in crystalline rocks (including both granitic and metamorphic rocks) and to develop necessary experimental and computational capabilities to evaluate various disposal concepts in such media.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Decision Tree Regression to Identify Representative Road Sections for Evaluating Performance of Connected and Automated Class 8 Tractors

Currently, connected and autonomous vehicle (CAV) technology is being developed for Class 8 tractor trucks aimed at improved safety and fuel economy and reduced CO2 emissions. Despite extensive efforts conducted across the world, the reported efficiency gains were varied from different research groups, raising concerns about the fidelity of models, the performance of control, and the effectiveness of the experimental validation. One root cause for this variation stems from the fact that the efficiency gain obtained from the CAV is sensitive to real-world conditions, including surrounding traffic and road grade. This study presents an approach aimed at identifying representative public road sections and facilitating CAV research from this perspective. By employing the decision tree regression (DTR) method to the Fleet DNA database, the most representative road sections can be identified. High-level metrics and detailed information of the derived road sections are also illustrated and discussed, which demonstrate their representativeness and the effectiveness of the approach. Meanwhile, the capability of this approach can be easily extended by integrating specific constraints into the DTR algorithm. As an example, a specific representative road section with an aggressive road grade profile was also provided via this approach.

27 ARPA - Advanced Research Projects Agency-Energy↗

Defining the Boundaries and Characterizing the Landscape of Genome Expression in Vascular Tissues of Populus using Shotgun Proteomics

Current state-of-the-art experimental and computational proteomic approaches were integrated to obtain a comprehensive protein profile of Populus vascular tissue. This featured: 1) a large sample set consisting of two genotypes grown under normal and tension stress conditions, 2) bioinformatics clustering to effectively handle gene duplication, and 3) an informatics approach to track and identify single amino acid polymorphisms (SAAPs). By applying a clustering algorithm to the Populus database, the number of protein entries decreased from 64,689 proteins to a total of 43,069 protein groups, thereby reducing 7,505 identified proteins to a total of 4,226 protein groups, in which 2,016 were singletons. This reduction implies that ~50% of the measured proteins were clustered into groups that shared extensive sequence homology. Using conservative search criteria, we were able to identify 1,354 peptides containing a SAAP and 201 peptides that become tryptic due to a K or R substitution. These newly identified peptides correspond to 502 proteins, including 97 proteins that were not previously identified. In total, the integration of deep proteome measurements on an extensive sample set with protein clustering and peptide sequence variants provided an unprecedented level of proteome characterization for Populus, allowing us to spatially resolve the vascular tissue proteome.

59 BASIC BIOLOGICAL SCIENCES↗

Cross-property deep transfer learning framework for enhanced predictive analytics on small materials data

Abstract Artificial intelligence (AI) and machine learning (ML) have been increasingly used in materials science to build predictive models and accelerate discovery. For selected properties, availability of large databases has also facilitated application of deep learning (DL) and transfer learning (TL). However, unavailability of large datasets for a majority of properties prohibits widespread application of DL/TL. We present a cross-property deep-transfer-learning framework that leverages models trained on large datasets to build models on small datasets of different properties. We test the proposed framework on 39 computational and two experimental datasets and find that the TL models with only elemental fractions as input outperform ML/DL models trained from scratch even when they are allowed to use physical attributes as input, for 27/39 (≈ 69%) computational and both the experimental datasets. We believe that the proposed framework can be widely useful to tackle the small data challenge in applying AI/ML in materials science.

36 MATERIALS SCIENCE↗

Monte Carlo simulation of nitrogen dissociation based on state-resolved cross sections

State-resolved analyses of N + N{sub 2} are performed using the direct simulation Monte Carlo (DSMC) method. In describing the elastic collisions by a state-resolved method, a state-specific total cross section is proposed. The state-resolved method is constructed from the state-specific total cross section and the rovibrational state-to-state transition cross sections for bound-bound and bound-free transitions taken from a NASA database. This approach makes it possible to analyze the rotational-to-translational, vibrational-to-translational, and rotational-to-vibrational energy transfers and the chemical reactions without relying on macroscopic properties and phenomenological models. In nonequilibrium heat bath calculations, the results of present state-resolved DSMC calculations are validated with those of the master equation calculations and the existing shock-tube experimental data for bound-bound and bound-free transitions. In various equilibrium and nonequilibrium heat bath conditions and 2D cylindrical flows, the DSMC calculations by the state-resolved method are compared with those obtained with previous phenomenological DSMC models. In these previous DSMC models, the variable soft sphere, phenomenological Larsen-Borgnakke, quantum kinetic, and total collision energy models are considered. From these studies, it is concluded that the state-resolved method can accurately describe the rotational-to-translational, vibrational-to-translational, and rotational-to-vibrational transfers and quasi-steady state of rotational and vibrational energies in nonequilibrium chemical reactions by state-to-state kinetics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A system for intelligent teleoperation research

The Automation Technology Branch of NASA Langley Research Center is developing a research capability in the field of artificial intelligence, particularly as applicable in teleoperator/robotics development for remote space operations. As a testbed for experimentation in these areas, a system concept has been developed and is being implemented. This system termed DAISIE (Distributed Artificially Intelligent System for Interacting with the Environment), interfaces the key processes of perception, reasoning, and manipulation by linking hardware sensors and manipulators to a modular artificial intelligence (AI) software system in a hierarchical control structure. Verification experiments have been performed: one experiment used a blocksworld database and planner embedded in the DAISIE system to intelligently manipulate a simple physical environment; the other experiment implemented a joint-space collision avoidance algorithm. Continued system development is planned.

Orlando, N. E.↗

A Computational and Experimental Investigation of a Three-Dimensional Hypersonic Scramjet Inlet Flow Field

A combined computational and experimental parametric study of the internal aerodynamics of a generic three dimensional sidewall compression scramjet inlet configuration was performed. The study was designed to demonstrate the utility of computational fluid dynamics as a design tool in hypersonic inlet flow fields, to provide a detailed account of the nature and structure of the internal flow interactions, and to provide a comprehensive surface property and flow field database to determine the effects of contraction ratio, cowl position, and Reynolds number on the performance of a hypersonic scramjet inlet configuration.

Holland, Scott Douglas↗

Heat Transfer and Interfacial Flow Physics of Microgravity Flow Boiling in Single-Side-Heated Rectangular Channel with Subcooled Inlet Conditions – Experiments Onboard the International Space Station

This study is the culmination of a long-term collaborative effort between researchers from the Purdue University Boiling and Two-Phase Flow Laboratory (PU-BTPFL) and the NASA Glenn Research Center to investigate gravitational effects on flow boiling and flow condensation. The science and design concepts for this large-scale effort were initiated in 2011 and included several studies detailing various aspects of two-phase fluid physics in both Earth gravity and microgravity, culminating in construction of the large-scale experimental facility named “Flow Boiling and Condensation Experiment (FBCE)”. The experiment was launched to the International Space Station (ISS) in August 2021. Following the successful installation of FBCE, equipped with the Flow Boiling Module (FBM), onboard the ISS and completion of several safety checks, flow boiling experiments were performed for five months from February 2022 until July 2022. This resulted in a large flow boiling database covering broad ranges of operating parameters and heating configurations spanning several research objectives. This study investigates microgravity flow boiling of n-perfluorohexane with subcooled inlet in a single-side-heated rectangular channel of dimensions 114.6-mm heated length, 2.5-mm heated width, and 5.0-mm height. Key operating parameters investigated are mass velocity (199.90 – 3200.13 kg/m 2 s), inlet subcooling (0.10 – 45.76°C), and inlet pressure (113.30 – 164.29 kPa). Images and image sequences acquired via high-speed-video are presented to elucidate the interfacial flow physics. To analyze and explain the effects of various parameters in microgravity, heat transfer results are presented as flow boiling curves, streamwise profiles of wall temperature and heat transfer coefficient, and parametric trends of local and averaged heat transfer coefficient. Mass velocity and inlet subcooling significantly influenced most of the aforementioned aspects of flow boiling, whereas effects of inlet pressure were comparatively insignificant. Although the data and observed flow physics might be different, the parametric effects and trends in microgravity are similar to vertical upflow in Earth gravity. Some cases, especially low mass velocities, high heat fluxes, and large degrees of inlet subcooling, experienced temporally anomalous flow behaviors caused by two-phase flow instabilities manifesting as flow reversals and resulted in deviations in overall trends. Severe thermodynamic non-equilibrium is observed throughout the channel. Overall, FBCE’s ISS experiments were successful for subcooled inlet with single-sided heating of rectangular channel, and the collected data well established the various effects on flow boiling physics in highly controlled long-term microgravity conditions.

flow boiling↗

Convective Heat Transfer in Decay Heat Exchanger of Sodium-cooled Fast Reactor

Sodium-to-sodium heat exchangers such as the decay heat exchanger (DHX) are key components of the prototype generation [V sodium-cooled fast reactor (PGSFR). The DHX transfers the decay heat generated in the reactor core to the decay heat removal loop after a reactor shutdown. Shell-and-tube type with straight tube arrangement has been widely adopted for the sodium-to-sodium heat exchanger of the sodium-cooled fast reactor. Thus liquid metal heat transfer characteristics inside the tube and around the tube bundle have to be fully understood to design the sodium-to-sodium heat exchanger and evaluate its thermal performance accurately. Plenty of studies on the convective heat transfer of the liquid metals were conducted to present the Nusselt number (Nu) correlations with respect to the Peclet number (Pe). However, those correlations still deviated from each other considerably and few of correlations for low Pe range (less than 100) have been reported. Accordingly, it is difficult for a design code developer to choose a proper heat transfer coefficient correlation for the sodium-to-sodium heat exchanger particularly in a low flow rate range. Recently, a separate effect test for the DHX has been completed using the STELLA-1 facility at KAERI according to the STELLA program which aims at establishment of separate and integral test database (DB) for the design of the PGSFR. The heat transfer performance test of the DHX was successfully conducted under major operating conditions. The objective of this work is to suggest proper convective heat transfer correlations for tube- and shell-sides of the sodium-to-sodium heat exchanger based on the test DB obtained from STELLA-1. The Pe range of the analyzed experimental data is concentrated on less then 100. The adequacy of the suggested correlations is evaluated by applying to the DHX design code, SHXSA. Based on the DHX test DB of the STELLA-1, the proper convective heat transfer correlations for the tube- and shell-side of sodium-to-sodium heat exchangers were suggested. Two correlation combinations for each side were proposed and turned out to be reasonable through the evaluation using the SHXSA design code: Suggestion no. 1: - Lyon correlation (constant = 4) for tube-side; - Lubarsky-Kaufman correlation for shell-side. Suggestion no. 2: - Modified Lyon correlation (constant = 1.45) for tube-side; - Schad-modified correlation for shell-side The Pe ranges of the DHX test DB were 53 - 225 for the tube-side and 45 - 148 for the shell-side, but most of test conditions were concentrated on the Pe range of less than 100. Two correlation suggestions can be practically used for the design of sodium-to-sodium heat exchangers. However, by utilizing more test DB, it needs to be verified which one is closer to real phenomena. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗