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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Plasmonic Nonlinear Energy Transfer Enhanced Second Harmonic Generation Nanoscopy

Nonlinear optical response is a fingerprint of various physicochemical properties of materials related to symmetry, including crystallography, interfacial configuration, and carrier dynamics. However, the intrinsically weak nonlinear optical susceptibility and the diffraction limit of far-field optics restrict probing deep-subwavelength-scale nonlinear optics with measurable signal-to-noise ratio. Here, we propose an alternative approach toward efficient second harmonic generation (SHG) nanoscopy for SHG-active sample (zinc oxide nanowire; ZnO NW) using an SHG-active plasmonic nanotip. Our full-wave simulation suggests that the experimentally observed high near-field SHG contrast is possible when the nonlinear response of ZnO NW is enhanced and/or that of the tip is suppressed. Here, this result suggests possible evidence of quantum mechanical nonlinear energy transfer between the tip and the sample, modifying the nonlinear optical susceptibility. Further, this process probes the nanoscale corrosion of ZnO NW, demonstrating potential use in studying various physicochemical phenomena in nanoscale resolution.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Performance and flexibility improvements of Staged Pressurized Oxy-Combustion

Staged Pressurized Oxy-Combustion (SPOC) is a low-carbon coal combustion power technology being developed by Washington University in St. Louis (WUSTL). Oxy-combustion plants enable straightforward capture of carbon dioxide (CO 2 ) by removing most of the nitrogen in the combustion air prior to use, thereby burning fuel in near-pure oxygen instead of air, producing a flue gas containing primarily CO 2 and water. CO 2 capture at amounts > 90% is possible, often using cryogenic air separation. Oxy-combustion typically relies on flue gas recycle (FGR) to reduce the peak temperature and radiation that would otherwise occur in a fuel/oxygen only flame. SPOC reduces the peak temperatures of combustion by utilizing two or more pressurized boiler modules connected in series to produce fuel staging; hence, only a portion of the fuel is combusted in any given furnace module. This means that the thermal energy released at each stage can be captured and removed from the gases prior to subsequent stages, when more fuel is introduced. This allows the SPOC process to operate with minimal FGR, avoiding the associated efficiency losses and additional costs. Also, the process operates at an elevated gas-side pressure, reducing boiler size, enhancing heat transfer to achieve a compact boiler configuration as compared to an atmospheric-pressure boiler design, and allowing for recovery of the latent heat of the water from the flue gas at a temperature useful to the steam cycle. The resultant net efficiency of the system is over 3 percentage points greater than traditional atmospheric-pressure oxy-combustion, and 7 percentage points greater than the post combustion variant, representing a step-change improvement over first-generation capture technologies. To further develop the concept, WUSTL and the Electric Power Research Institute, Inc., organized a project with American Air Liquide, Inc., Doosan Babcock Limited, and the U.S. Department of Energy to investigate a practicable and workable boiler design. The team has identified the potential for enhanced process flexibility for controlling power generation over a wider load range than is normally available to conventional coal-fired power plants due to the staged nature of the heat release. With increasing intermittent renewable generator contribution, on-demand generators need to be highly flexible to participate in the future energy market, requiring extensive operation at reduced load. Conventional coal-fired steam generators typically face challenges in maintaining temperature control of the reheat steam and main steam at reduced loads. This results in inefficient operation, both in terms of the boiler efficiency and steam turbine heat rate. The results of this project show the SPOC process is capable of exceptional turndown, both on a stage basis and with the ability to bypass entire stages. Oxygen-supply flexibility was also investigated, as this is also a key consideration for the overall flexibility of the SPOC process given the operating constraints of conventional air separation units. A boiler design concept assessment was conducted and was focused on delivering compact and constructible design. The assessment checked appropriate tube operating metal temperatures at full load and at lower operating loads, balanced against the needs of efficient coal combustion, and the resultant slagging and ash environments. Combustion testing in the 100-kWth pressurized combustion test rig at WUSTL was carried out to validate the combustion, heat flux profiles and burnout at multiple loads. Combustion parameters investigated were flame stability, fuel burnout, ash composition, radiative heat flux, and temperature profiles. The results of these tests formed the basis of a full-scale boiler design that will encompass improvements in both efficiency and flexibility over conventional oxy-combustion processes. The air separation unit flexibility was investigated, and associated cost implications were addressed. Detailed economic assessment results for a 550 MWe net power block are also provided, allowing for a comparison against the baseline NETL oxy-combustion and post combustion capture cases.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2020

ISOCS-based Extended In Situ Gamma Spectrometry Services Tool SuperISOCS for Waste Measurements - 20275

Canberra's In Situ Object Counting System (ISOCS) is an established tool used for gamma spectrometry. It allows physical representation of complex geometries and mathematical calculation of the calibration function while avoiding the need for radioisotope standards. ISOCS provides a large range of templates to generate the geometry for most nuclear waste components in nuclear facilities. Nonetheless, there are some complex geometries where the accuracy attainable is limited by the conventional ISOCS templates. An ISOCS-based extended in-situ Gamma Spectrometry service tool has been developed, based on the so-called SuperISOCS (SISOCS) software. This tool was developed to generate the most complex geometries. The principle of geometry construction is based on the composition of 8 different primitive geometries. The primitive object is able to be cut and to change a part of an object. An object is able to overlap to another one to form a more complex object. These functions refine the modelled geometry compared to the real objects and decrease the measurement systematic error because they allow the mathematical model to represent the real-life geometry more faithfully through reducing the approximations and simplifications that need to be made The algorithm of SISOCS is the same as that of standard ISOCS. A set of calculations was done in comparison with MCNP efficiency calculation and SISOCS results. 80 different models were compared between SISOCS and MCNP, with added 30 cases compared between ISOCS and SISOCS. The average differences were less than 2%, for all energy's efficiency calculations. In this paper we illustrate the benefits that this new tool can provide, in terms of improved accuracy for complex realistic geometries, through simulation of some example scenarios. Furthermore, we demonstrate, through SISOCS modelling of the real object data test, the comparison between SISOCS to ISOCS calculations for the same geometry. This paper describes the added functions that are easily employed using SISOCS. Our results show the potential application and benefit of this technique for real waste assay projects and the way to integrate the tool into the waste assay systems. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2000

Thermal Control and Enhancement of Heat Transport Capacity of Two-Phase Loops With Electrohydrodynamic Conduction Pumping

There are three kinds of electrohydrodynamics (EHD) pumping based on Coulomb force: induction pumping, ion-drag pumping, and pure conduction pumping. EHD induction pumping relies on the generation of induced charges. This charge induction in the presence of an electric field takes place due to a non-uniformity in the electrical conductivity of the fluid which can be caused by a non-uniform temperature distribution and/or an inhomogeneity of the fluid (e.g. a two-phase fluid). Therefore, induction pumping cannot be utilized in an isothermal homogeneous liquid. In order to generate Coulomb force, a space charge must be generated. There are two main mechanisms for generating a space charge in an isothermal liquid. The first one is associated with the ion injection at a metal/liquid interface and the related pumping is referred to as ion-drag pumping. Ion-drag pumping is not desirable because it can deteriorate the electrical properties of the working fluid. The second space charge generation mechanism is associated with the heterocharge layers of finite thickness in the vicinity of the electrodes. Heterocharge layers result from dissociation of the neutral electrolytic species and recombination of the generated ions. This type of pumping is referred to as pure conduction pumping. This project investigates the EHD pumping through pure conduction phenomenon. Very limited work has been conducted in this field and the majority of the published papers in this area have mistakenly assumed that the electrostriction force was responsible for the net flow generated in an isothermal liquid. The main motivation behind this study is to investigate an EHD conduction pump for a two-phase loop to be operated in the microgravity environment. The pump is installed in the liquid return passage (isothermal liquid) from the condenser section to the evaporator section. Unique high voltage and ground electrodes have been designed that generate sufficient pressure heads with very low electric power requirements making the EHD conduction pumping attractive to applications such as two-phase systems (e.g. capillary pumped loops and heat pipes). Currently, the EHD conduction pump performance is being tested on a two-phase loop under various operating conditions in the laboratory environment. The simple non-mechanical and lightweight design of the EHD pump combined with the rapid control of performance by varying the applied electric field, low power consumption, and reliability offer significant advantages over other pumping mechanisms; particularly in reduced gravity applications.

Seyed-Yagoobi, J.↗
DOE OSTI2019

DeepClimGAN: A High-Resolution Climate Data Generator

Earth system models (ESMs), which simulate the physics and chemistry of the global atmosphere, land, and ocean, are often used to generate future projections of climate change scenarios. These models are far too computationally inten- sive to run repeatedly, but limited sets of runs are insufficient for some important applications, like adequately sampling distribution tails to characterize extreme events. As a com- promise, emulators are substantially less expensive but may not have all of the complexity of an ESM. Here we demon- strate the use of a conditional generative adversarial network (GAN) to act as an ESM emulator. In doing so, we gain the ability to produce daily weather data that is consistent with what ESM might output over any chosen scenario. In particular, the GAN is aimed at representing a joint proba- bility distribution over space, time, and climate variables, enabling the study of correlated extreme events, such as floods, droughts, or heatwaves.

Extreme events, Machine Learning, deep learning↗
NASA NTRSDate not supplied

Thermoradiative Conversion for Space Power Systems

The thermoradiative cell is a new method for converting heat energy to electrical power, first detailed by Strandberg in 2015. The cell is structurally similar to a photovoltaic cell, in that it is a p-n junction semiconductor device, but thermodynamically operates in the reverse direction, converting the thermal dark current into electrical power by utilizing the recombination radiation from thermally-generated electron hole pairs to radiate waste heat to space. This technology may have application for space missions in converting thermal energy produced by a radioisotope source or from a nuclear reactor into power. The power and efficiency can be calculated as a function of bandgap in the detailed-balance case (the Shockley-Queisser limit), in which all of the thermal emissivity of the cell is due to the recombination of thermally generated electron-hole pairs, and all other recombination losses are ignored. The current produced is directly proportional to the recombination radiation, and thus the more thermally generated pairs, the higher the current. The voltage is proportional to the external bias. These two constraints allow optimization of the optimum bias point for maximum power, and allow calculation of the efficiency at maximum power point. Unlike photovoltaic cells, the maximum power operating point is not the same as the maximum efficiency point, and higher efficiency can be achieved at a higher (negative) bias in the ideal case. Incorporating non-ideal losses, however, shifts the maximum efficiency point toward lower bias. Since a thermoradiative cell operates by radiating directly to space, the current produced by a themoradiative cells will increase with the Stefan-Boltzman radiative efficiency; roughly the fourth power of the temperature. Thus, in contrast to a photovoltaic converter, the power produced is highest at high operating temperatures. Likewise, in contrast to conventional thermal conversion, high radiator temperature increases, rather than decreases the efficiency. Thus, the thermoradiative conversion may fill a mission niche in which small radiator size is required. The basic operation will be summarized, applications to space power discussed, and the requirements for further research outlined.

Photovoltaic Cell↗
NASA NTRSDate not supplied

Evaluation of CFD as a Surrogate for Wind-Tunnel Testing for Mach 2.4 to 4.6 - Project Overview

The debate over when wind-tunnel testing (WTT) will be replaced by Computational Fluid Dynamics (CFD) comes and goes. More recently the debate has subsided with a more collaborative spirit between practitioners of these two disciplines resulting in significant improvements in the outcomes of both. There may come a time, however, when CFD has sufficient accuracy to supplant WTT as the dominant or perhaps only tool for aerodynamic simulation. If and/or when that happens, financial pressure result in efforts to close or severely limit the operations of wind tunnels. Presumably additional resources will go toward CFD in order to generate aerodynamic databases, load environments, and new aero/fluid-dynamic knowledge. It is therefore important to develop appropriate processes by which wind-tunnel closure decisions are made to ensure that facilities critical to industry and government research and development aren’t closed prematurely without ensuring that the existing CFD tools have sufficient accuracy and low-enough cost (and enough experts and computational facilities) to take on the traditional role of wind tunnels. This paper will describe a project intended to answer the specific question of whether CFD can replace WTT for the limited Mach-number range 2.4 to 4.6. The wind tunnel being examined in this context is the high-speed leg of the Unitary Plan Wind Tunnel at NASA’s Langley Research Center (LaRC UPWT).

James C. Ross↗
NASA NTRSDate not supplied

TPSAS-NF1676L-20321-DND

NASA has conducted airborne tropospheric chemistry studies for about three decades. These field campaigns have generated a great wealth of observations, including a wide range of the trace gases and aerosol properties. Even though the spatial and temporal coverage is limited, the aircraft data offer high resolution and comprehensive simultaneous coverage of many variables, e.g. ozone precursors, intermediate photochemical species, and photochemical products. The recent NASA Earth Venture Program has generated an unprecedented amount of aircraft observations in terms of the sheer number of measurements and data volume. The ASDC Toolset for Airborne Data (TAD) is being designed to meet the user community needs for aircraft data for scientific research on climate change and air quality relevant issues.

Aubrey Beach↗
DOE OSTI2026

A generative machine learning model for designing metal hydrides applied to hydrogen storage

Developing new metal hydrides is a critical step toward efficient hydrogen storage in carbon-neutral energy systems. However, existing materials databases, such as the Materials Project, contain a limited number of well-characterized hydrides, which constrains the discovery of optimal candidates. This work presents a framework that integrates causal discovery with a lightweight generative machine learning model to generate novel metal hydride candidates that may not exist in current databases. Using a dataset of 450 samples (270 training, 90 validation, and 90 testing), the model generates 1000 candidates. After ranking and filtering, six previously unreported chemical formulas and crystal structures are identified, four of which are validated by density functional theory simulations and show strong potential for future experimental investigation. Overall, the proposed framework provides a scalable and time-efficient approach for expanding hydrogen storage datasets and accelerating materials discovery.

generative model↗
DOE OSTI2020

Highly Integrated WBG Power Module for Next Generation Plug-In Vehicles

Current inverter technologies used in electric vehicles (EVs) are bulky, heavy, and expensive. The performance of the inverter is also limited by the traditional Si-based semiconductor and packaging technology. These constraints are responsible for extra weight and volume in the vehicle that reduces the driving range along with usable space within the vehicle. Moreover, operating temperature restrictions, and boundaries on the inverter location within the vehicle drastically reduces the inverter performance. Thus an improved inverter design is required for next generation electric vehicles. The objective of this project was to research, develop and demonstrate a highly integrated WBG power module targeting the next generation of plugin hybrid electric vehicles (PHEVs). This power module needed to be functionally and mechanically optimized for General Motors (GM) traction inverter architecture. General Motors was the prime contractor, led the project, and oversaw the design, build, and test of the integrated power module. Virginia Polytechnic Institute and State University (VT) performed modeling and simulation tasks as well as power module design support. Monolith Semiconductor, Inc provided SiC dies and consulted on devices for the inverter. Oak Ridge National Laboratory (ORNL) performed power module technology evaluations, design evaluations of interconnect options, and performed material analysis and cross-sectioning of die activities.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS2023

A General Procedure to Formulate 3D Elements for Finite Element Applications

This paper presents a general procedure to formulate and implement 3D elements of arbitrary order in meshes with multiple element types. This procedure includes obtaining shape functions and integration quadrature and establishing an approach for checking the generated element’s compatibility with adjacent elements’ surfaces. This procedure was implemented in Matlab, using its symbolic and graphics toolbox, and complied as a GUI interface named ShapeGen3D to provide finite element users with a tool to tailor elements according to their analysis needs. ShapeGen3D also outputs files with the element formulation needed to enable users to implement the generated elements in other programming languages or through user elements in commercial finite element software. Currently, finite element (FE) users are limited to employing element formulation available in the literature, commercial software, or existing element libraries. Thus, the developed procedure implemented in ShapeGen3D offers FEM users the possibility to employ elements beyond those readily available. The procedure was tested by generating the formulation for a brick element, a brick transition element, and higher-order hexahedron and tetrahedron elements that can be used in a spectral finite element analysis. The formulation obtained for the 20-node element was in perfect agreement with the formulation available in the literature. In addition, the results showed that the interpolation condition was met for all the generated elements, which provides confidence in the implementation of the process. Researchers and educators can use this procedure to efficiently develop and illustrate three-dimensional elements.

higher-order elements↗
NASA NTRSDate not supplied

Elevating the Quality of Space Omics Sequencing Data: Innovations and Methodologies from NASA GeneLab Sample Processing Laboratory

NASA’s GeneLab, part of the NASA Open Science Data Repository, is a space-related database that hosts a diverse range of transcriptomics, proteomics, epigenomics and genomics data. The NASA GeneLab Sample Processing Laboratory (SPL) generates omics data from biological experiments conducted aboard the International Space Station, Space Shuttle and space related ground experiments, this omics data then hosted on the GeneLab repository. Samples generated such experiments pose numerous technical challenges such as small experimental sample size, variance in dissection times, limited tissue preservation methods, prolonged storage time, and more. GeneLab SPL team had developed specialized expertise in nucleic acid extraction, library preparation and sequencing of such biological samples via extensive training and years of experience. In order to ensure data accuracy and consistency across experiments, SPL has developed standardized protocols for each species and tissue type. These protocols in conjunction with quality control metrics and data standards are crucial in generating of high-quality data. SPL protocols and standards have been developed in collaboration with the scientific community and had been made publicly available on the GeneLab portal, guaranteeing comparability of datasets across spaceflight experiments. To ensure reliability of data generation, SPL leverages cutting-edge innovations in laboratory automation for sample processing. By leveraging these state-of-the-art platforms, SPL achieves high levels of data reproducibility while significantly minimizing sources of bias and variability, especially across experiments with large numbers of samples. Over the past few years, the space biology investigator community has accessed SPL-generated data from the Open Science Data Repository for a myriad of data re-analysis and re-use studies. We observe a trend that in-house SPL-generated data consistently outperforms outsourced sequencing data in terms of technical standards, quality control metrics, timeliness of data delivery, and sequencing and reagent efficiency. Superior data generation has and will continue to enable discoveries in disease, diagnostic tools, and the biological effects of long duration spaceflight.

GeneLab↗
NASA NTRSDate not supplied

Elevating the Quality of Space Omics Sequencing Data: Innovations and Methodologies from NASA GeneLab Sample Processing Laboratory

NASA’s GeneLab, part of the NASA Open Science Data Repository, is a space-related database that hosts a diverse range of transcriptomics, proteomics, epigenomics and genomics data. The NASA GeneLab Sample Processing Laboratory (SPL) generates omics data from biological experiments conducted aboard the International Space Station, Space Shuttle and space related ground experiments, this omics data then hosted on the GeneLab repository. Samples generated such experiments pose numerous technical challenges such as small experimental sample size, variance in dissection times, limited tissue preservation methods, prolonged storage time, and more. GeneLab SPL team had developed specialized expertise in nucleic acid extraction, library preparation and sequencing of such biological samples via extensive training and years of experience. In order to ensure data accuracy and consistency across experiments, SPL has developed standardized protocols for each species and tissue type. These protocols in conjunction with quality control metrics and data standards are crucial in generating of high-quality data. SPL protocols and standards have been developed in collaboration with the scientific community and had been made publicly available on the GeneLab portal, guaranteeing comparability of datasets across spaceflight experiments. To ensure reliability of data generation, SPL leverages cutting-edge innovations in laboratory automation for sample processing. By leveraging these state-of-the-art platforms, SPL achieves high levels of data reproducibility while significantly minimizing sources of bias and variability, especially across experiments with large numbers of samples. Over the past few years, the space biology investigator community has accessed SPL-generated data from the Open Science Data Repository for a myriad of data re-analysis and re-use studies. We observe a trend that in-house SPL-generated data consistently outperforms outsourced sequencing data in terms of technical standards, quality control metrics, timeliness of data delivery, and sequencing and reagent efficiency. Superior data generation has and will continue to enable discoveries in disease, diagnostic tools, and the biological effects of long duration spaceflight.

GeneLab↗
DOE OSTI2020

Boltzmann machine modeling of layered MoS 2 synthesis on a quantum annealer

Two-dimensional layered materials are usually synthesized by chemical vapor deposition (CVD). Here we use the Restricted Boltzmann Machine (RBM) and its enhancement called Limited Boltzmann Machine (LBM) on a quantum computer to model the chemical vapor deposition (CVD) growth data for a MoS 2 monolayer. The CVD data for Boltzmann machines are generated by reactive molecular dynamics (RMD) simulations. The Boltzmann machines give insight into the semiconducting (2H) and metallic (1T) phases and defects generated during the CVD growth of MoS 2 . We compare the performances of the two types of Boltzmann machine models, i.e. RBM versus augmented topologies with limited intra-layer coupling between the hidden units (LBM). We show that limited topologies have a performance advantage over restricted topologies. We examine connectivity within our topological variants, explore hardware qubit mapping schemes, and discuss what performance differences may imply about locality within the data without prior knowledge.

36 MATERIALS SCIENCE↗
DOE OSTI2024

CRISPR-prime editing, a versatile genetic tool to create specific mutations with a single nucleotide resolution in Leptospira

ABSTRACT Leptospirosis, caused by pathogenic bacteria from the genusLeptospira, is a global zoonosis responsible for more than one million human cases and 60,000 deaths annually. The disease also affects many domestic animal species. Historically, genetic manipulation ofLeptospirahas been difficult to perform, resulting in limited knowledge on pathogenic mechanisms of disease and the identification of virulence factors. The application of CRISPR/Cas9 and its variations have helped fill these gaps but the generation of knockout mutants remains challenging because double-strand breaks (DSBs) inflicted by Cas9 nuclease are lethal toLeptospiracells. The novel CRISPR prime editing (PE) strategy is the first precise genome-editing technology that allows deletions, insertions, and base substitutions without introducing DSBs. This revolutionary technique utilizes a nickase Cas9 that cleaves a single strand of DNA, coupled with an engineered reverse transcriptase and a modified single-guide RNA (termed prime editing guide RNA) containing an extended 3′ end with the desired edits. We demonstrate the application of CRISPR-PE in both saprophytic and pathogenicLeptospirafrom multiple species and serovars by introducing deletions or insertions into target DNA with a remarkable precision of just one nucleotide. Additionally, we demonstrate the ability to genetically manipulateLeptospira borgpetersenii, a prevalent pathogenic species of humans, domestic cattle, and wildlife animals. Rapid plasmid loss by mutated strains in liquid culture allows for the generation of knockout strains without selective markers, which can be readily used to elucidate virulence factors and develop optimized bacterin and/or live vaccines against leptospirosis. IMPORTANCE Leptospirosis is a geographically widespread bacterial zoonosis. Genetic manipulation of pathogenicLeptospiraspp. has been laborious and difficult to perform, limiting our ability to understand how leptospires cause disease. The application of the CRISPR/Cas9 system toLeptospiraenhanced our ability to generate knockdown and knockout mutants; however, the latter remains challenging. Here, we demonstrate the application of the CRISPR prime editing technique inLeptospira, allowing the generation of knockout mutants in several pathogenic species, with mutations comprising just a single nucleotide resolution. Notably, we generated a mutant in theLeptospira borgpeterseniibackground, a prevalent pathogenic species of humans and cattle. Our application of this method opens new avenues for studying pathogenic mechanisms ofLeptospiraand the identification of virulence factors across multiple species. These methods can also be used to facilitate the generation of marker-less knockout strains for updated and improved bacterin and/or live vaccines.

Microbiology↗
NASA NTRS1976

Numerical Studies of Three-dimensional Breakdown in Trailing Vortex Wakes

Finite element, three dimensional relaxation methods are used to calculate the development of vortex wakes behind aircraft for a considerable downstream distance. The inclusion of a self-induction term in the solution, dependent upon local curvature and vortex core radius, permits calculation of finite lifetimes for systems for which infinite life would be predicted two dimensionally. The associated computer program is described together with single-pair, twin-pair, and multiple-pair studies carried out using it. It is found, in single-pair studies, that there is a lower limit to the wavelengths at which the Crow-type of instability can occur. Below this limit, self-induction effects cause the plane of the disturbance waves to rotate counter to the vortex direction. Self induction in two dimensionally generated twin spiral waves causes an increase in axial length which becomes more marked with decreasing initial wavelength. The time taken for vortex convergence toward the center plane is correspondingly increased. The limited parametric twin-pair study performed suggests that time-to-converge increases with increasing flap span. Limited studies of Boeing 747 configurations show correct qualitative response to removal of the outer flap and to gear deployment, as compared with wind tunnel and flight test experience.

Evans, P. F.↗