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DOE OSTI1968

Kryptonate Hydrogen Detection System (Final Report)

A prototype model of a multipurpose instrument which demonstrates the applicability of the Kryptonate® technique for detecting hydrogen gas was developed. This report describes the construction of the instrument and presents a laboratory evaluation of its performance. Performance was excellent. The instrument was designed to detect hydrogen in air at concentrations of 0-3% by volume, and to detect hydrogen in nitrogen or other inert gas at concentrations of 0-10% by volume. Other detection levels (both higher and lower) could be set if required. Ultimate response times can be made of the order of 0.5 seconds. The instrument is an all solid state device operating from 120V 60 Hz power source. The instrument has been designed to enable modifications to be made with a minimum amount of difficulty.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

EXPANSE: A time-of-flight EXPanded Angle Neutron Spin Echo spectrometer at the Second Target Station of the Spallation Neutron Source

EXPANSE, an EXPanded Angle Neutron Spin Echo instrument, has been proposed and selected as one of the first suite of instruments to be built at the Second Target Station of the Spallation Neutron Source at the Oak Ridge National Laboratory. This instrument is designed to address scientific problems that involve high-energy resolution (neV– μeV) of dynamic processes in a wide range of materials. The wide-angle detector banks of EXPANSE provide coverage of nearly two orders of magnitude in scattering wavenumbers, and the wide wavelength band affords approximately four orders of magnitude in Fourier times. This instrument will offer unique capabilities that are not available in the currently existing neutron scattering instruments in the United States. Specifically, EXPANSE will enable direct measurements of slow dynamics in the time domain over wide Q-ranges simultaneously and will also enable time-resolved spectroscopic studies. The instrument is expected to contribute to a diverse range of science areas, including soft matter, polymers, biological materials, liquids and glasses, energy materials, unconventional magnets, and quantum materials.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

CENTAUR - The small- and wide-angle neutron scattering diffractometer/spectrometer for the Second Target Station of the Spallation Neutron Source

CENTAUR has been selected as one of the eight initial instruments to be built at the Second Target Station (STS) of the Spallation Neutron Source at Oak Ridge National Laboratory. It is a small-angle neutron scattering (SANS) and wide-angle neutron scattering (WANS) instrument with diffraction and spectroscopic capabilities. This instrument will maximally leverage the high brightness of the STS source, the state-of-the-art neutron optics, and a suite of detectors to deliver unprecedented capabilities that enable measurements over a wide range of length scales with excellent resolution, measurements on smaller samples, and time-resolved investigations of evolving structures. Notably, the simultaneous WANS and diffraction capability will be unique among neutron scattering instruments in the United States. This instrument will provide much needed capabilities for soft matter and polymer sciences, geology, biology, quantum condensed matter, and other materials sciences that need in situ and operando experiments for kinetic and/or out-of-equilibrium studies. Beam polarization and a high-resolution chopper will enable detailed structural and dynamical investigations of magnetic and quantum materials. CENTAUR’s excellent resolution makes it ideal for low-angle diffraction studies of highly ordered large-scale structures, such as skyrmions, shear-induced ordering in colloids, and biomembranes. Additionally, the spectroscopic mode of this instrument extends to lower momentum transfers than are currently possible with existing spectrometers, thereby providing a unique capability for inelastic SANS studies.

47 OTHER INSTRUMENTATION↗

DOE OSTI2026

ARM Lead Mentor Selection Process

The Atmospheric Radiation Measurement (ARM) Program was created in 1989 with funding from the U.S. Department of Energy (DOE) to develop several highly instrumented ground stations to study cloud-formation processes and their influence on radiative transfer. This scientific infrastructure provides for fixed sites, mobile facilities, an aerial facility, and a data archive available for use by scientists worldwide through the ARM Climate Research Facility—a scientific user facility. The ARM Climate Research Facility currently operates more than 300 instrument systems that provide ground-based observations of the atmospheric column. To keep ARM at the forefront of climate observations, the ARM infrastructure depends heavily on instrument scientists and engineers, known as Mentors. Mentors must have an excellent understanding of instrumentation theory and operation for their instrument areas and have comprehensive knowledge of critical scale-dependent atmospheric processes. They must also possess the technical and analytical skills to develop new data retrievals that provide innovative approaches for creating research-quality data sets. The ARM Facility seeks the best overall qualified candidate, or team when appropriate, that can fulfill Mentor requirements in a timely manner. The roles and responsibilities of the ARM Instrument Operations Manager are provided in Appendix A. The key role and responsibilities and detailed responsibilities of ARM Lead Mentors are provided in Appendix B and Appendix C, respectively.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

Unattended Single Channel Analyzer (USCA) FY20 Summary Report

In FY20 LANL was funded to design, fabricate, test and document an instrument that can be used by the IAEA for gamma ray measurements in scintillator applications. This instrument, the Unattended Single Channel Analyzer (USCA), will be part of the family of IAEA unattended instruments and completes the suite of most used data acquisition needs provided by the previously designed UNAP instrument. The USCA is designed to meet all the same IAEA requirements designed into the UMSR and UDCM. The new instrument has the same look and feel making it simple for agency staff to move between instruments. This project taps into all the design functions developed during the UMSR and UDCM development. Along with the design and fabrication of a USCA, this project included production of a prototype for IAEA testing and a complete set of documentation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

A Geophysicist's Guide to the Fairfield Nodes

This report details how to successfully use the Fairfield Nodal ZLand seismic instruments to collect data, including preparation steps prior to deploying the instruments, how to record data during a field campaign, and how to retrieve recorded data from the instruments after their deployment. This guide will walk through each step for the novice user, as well as provide a checklist of critical steps for the advanced user to ensure successful, efficient field campaigns and seismic data collection. Currently, use of the seismic nodal instruments is highly limited due to the detailed nature and prior knowledge required to successfully set up, use, and retrieve data from these instruments. With this guide, all interested users will have the knowledge required to perform a seismic deployment and collect data with the Fairfield Nodal instruments.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

Evaluating the performance of a high resolution SLIM IM module integrated with an Agilent 6560 IM-QTOF MS - CRADA 413 (Final Report)

Developing new technologies that enhance our abilities to identify molecular signatures is important for the health of the public, the environment, and national security. Deploying these novel technologies requires multiple stages of validation and evaluation. This project focused on evaluating a technology developed at PNNL named Structures for Lossless Ion Manipulations (SLIM) in the context of a commercially available ion mobility mass spectrometer instrument from Agilent Technologies. There is a benefit to integrating the recently developed SLIM module into a real-world instrument platform. Data from the combined instrument will provide new standards for characterizing samples using ion mobility. These standards, related to both the drift time of ions and their resulting collisional cross sections (CCS) will be of value in characterizing samples from both humans and environmental samples, such as soil microbiomes. Because no previous instrument has been designed and implemented to simultaneously analyze the same sample in both constant and oscillating drift fields, the project will provide a new research capability that will support research in a wide variety of applications. The evaluation approach included measuring the resolving power, mass range, sensitivity, and accuracy of two SLIM variations (constant and oscillating fields). Although SLIM performed similarly to the commercial instrument in terms of sensitivity, mass range, and accuracy the resolving power of SLIM far exceeded that of the commercially-available instrument. This validation will provide critically useful data to our commercial partners which they can use to reach informed decisions on the advantages of the SLIM technology such as the outstanding performance and the low cost of manufacturing.

42 ENGINEERING↗

DOE OSTI2021

On the Compatibility of Ground-based and Space-based Data: WASP-96 b, an Example

The study of exoplanetary atmospheres relies on detecting minute changes in the transit depth at different wavelengths. To date, a number of ground- and space-based instruments have been used to obtain transmission spectra of exoplanets in different spectral bands. One common practice is to combine observations from different instruments in order to achieve a broader wavelength coverage. We present here two inconsistent observations of WASP-96 b, one by the Hubble Space Telescope (HST) and the other by the Very Large Telescope (VLT). We present two key findings in our investigation: (1) a strong water signature is detected via the HST WFC3 observations and (2) a notable offset in transit depth (>1100 ppm) can be seen when the ground-based and space-based observations are combined. The discrepancy raises the question of whether observations from different instruments could indeed be combined. We attempt to align the observations by including an additional parameter in our retrieval studies but are unable to definitively ascertain that the aligned observations are indeed compatible. The case of WASP-96 b signals that compatibility of instruments should not be assumed. While wavelength overlaps between instruments can help, it should be noted that combining data sets remains risky business. The difficulty of combining observations also strengthens the need for next-generation instruments that possess broader spectral coverage.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Improved Nondestructive Isotopic Analysis with Practical Microcalorimeter Gamma Spectrometers

Advances in both instrumentation and data analysis software are now enabling the first ultra-high-resolution microcalorimeter gamma spectrometers designed for implementation in nuclear facilities and analytical laboratories. With approximately ten times better energy resolution than high-purity germanium detectors, these instruments can overcome important uncertainty limits. Microcalorimeter gamma spectroscopy is intended to provide nondestructive isotopic analysis capabilities with sufficient precision and accuracy to reduce the need for sampling, chemical separations, and mass spectrometry to meet safeguards and security goals. Key milestones were the development of the SOFIA instrument (Spectrometer Optimized for Facility Integrated Applications) and the SAPPY software (Spectral Analysis Program in PYthon). SOFIA is a compact instrument that combines advances in large multiplexed transition-edge sensor arrays with optimized cryogenic performance to overcome many practical limitations of previous systems. With a 256-pixel multiplexed detector array capable of 5,000 counts per second, measurement time can be comparable to high-purity germanium detectors. SAPPY was developed to determine isotopic ratios in data from SOFIA and other microcalorimeter instruments with an approach similar to the widely-used FRAM software. SAPPY provides a flexible framework with rigorous uncertainty analysis for both microcalorimeter and high purity germanium (HPGe) data, allowing direct comparison. Here, we present current results from the SOFIA instrument, preliminary isotopic analysis using SAPPY, and describe how the technology is being used to explore uncertainty limits of nondestructive isotopic characterization, inform safeguards models, and extract improved nuclear data including gamma-ray branching ratios.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

The SENSEI Generic In Situ Interface: Tool and Processing Portability at Scale [Book Chapter]

One key challenge when doing in situ processing is the investment required to add code to numerical simulations needed to take advantage of in situ processing. Such instrumentation code is often specialized, and tailored to a specific in situ method or infrastructure. Then, if a simulation wants to use other in situ tools, each of which has its own bespoke API [4], then the simulation code team will quickly become overwhelmed with having a different set of instrumentation APIs, one per in situ tool or method. In an ideal situation, such instrumentation need happen only once, and then the instrumentation API provides access to a large diversity of tools. In this way, a data producer’s instrumentation need not be modified if the user desires to take advantage of a different set of in situ tools. The SENSEI generic in situ interface addresses this challenge, which means that SENSEI-instrumented codes enjoy the benefit of being able to use a diversity of tools at scale, tools that include Libsim, Catalyst, Ascent, as well as user-defined methods written in C++ or Python. SENSEI has been shown to scale to greater than 1M-way concurrency on HPC platforms, and provides support for a rich and diverse collection of common scientific data models. Furthermore, this chapter presents the key design challenges that enable tool and processing portability at scale, some performance analysis, and example science applications of the methods.

Bethel, E. Wes↗

DOE OSTI2025

Non-traditional stable isotope measurements using laser desorption Orbitrap mass spectrometry: Implications for planetary missions.

Isotopic fractionation recorded in planetary materials provides insights into physical, chemical, and/or potential biological processes occurring on Solar System bodies. As we enter into the next decades of planetary exploration, the crucial information revealed by isotopic compositions of rocky and icy samples mandates that next generation spaceflight instrumentation possess the capability to measure isotope ratios in situ with sufficient precision/accuracy to distinguish between such processes. Here, in addition to identifying and fingerprinting complex organic materials with high accuracy and ultrahigh mass resolutions, laser desorption Orbitrap™ mass spectrometry (LD-O-MS) has the capability to determine the elemental and isotopic composition of solid planetary materials such as rock, regolith, organics, ice, etc. Here, we use a space-qualified LD-O-MS instrument comprising a 266 nm ultraviolet (UV) laser and Orbitrap mass analyzer ruggedized for planetary applications to investigate the stable isotopic composition of Ti and Zn metal plates. Based on the isotopic analyses, we constrain the performance of the CORALS instrument to sub per mille (‰) level accuracy and precision for Ti and at the per mille (‰) level for Zn. An LD-O-MS instrument is a versatile instrument capable of measuring isotopic composition of a variety of planetary samples and would constitute a critical instrument in the exploration of various planetary bodies including but not limited to Moon, Mars, Enceladus and other ocean or icy worlds, Ceres and other asteroids, and comets, thereby answering several high-priority questions pertaining to the formation and evolution of our Solar System.

58 GEOSCIENCES↗

DOE OSTI2024

Leveraging Calibration Transfer Techniques for Remote Monitoring of Samarium and Europium in LiCl Using Laser-Induced Florescence Spectroscopy for Radioisotope Production Applications

Radioisotope production relies on complex chemical processes that must be performed in radiological hot cells or glove boxes because of the radioactive and otherwise hazardous materials being used. In these situations, optical sensors can provide real-time monitoring to users, which is unobtainable by more traditional methods. This study explores the use of calibration transfer methods to train a model on one instrument and date and then transfer it to another instrument of the same or different configuration on a different date. By performing laser-induced fluorescence measurements of Eu(III) and Sm(III) in 10 M LiCl over the course of 6 months using two disparate spectrometers and two different training sets, a strategy for calibrating and deploying models for online monitoring was established. Three transfer techniques were compared: direct standardization (DS), piecewise direct standardization (PDS), and external parameter orthogonalization (EPO). DS and PDS outperformed EPO for day-to-day transfers, and EPO was not effective for instrument-to-instrument transfers. Transferring the initial date’s full factorial model provided better prediction performance compared with retraining models the day of measurements using a D-optimal designed calibration set. For both day-to-day and instrument-to-instrument transfers, five Kennard–Stone selected samples were sufficient. Based on this choice, the initial-date, high-resolution spectrometer model was transferred to a lower-resolution, compact spectrometer 6 months later to monitor a simulated, real-time demonstration. Here, the combined predictions of the DS and PDS transferred models were able to accurately track the anticipated concentration profiles, maintaining root-mean-square error of prediction values below 10 ppm.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Advanced Modeling and Simulation Methods for Evaluation of Thermal Neutron Scattering Materials

With the rise of interest in thermal neutron scattering data for advanced reactor, criticality safety, and shielding applications, new experimental data are required for evaluation of new materials or for re-evaluation (or validations) of previously evaluated materials. New experimental data are evaluated in a three-step process: (1) computing the phonon characteristics, (2) computing the dynamic structure factor (DSF) from the data, and (3) using the experimental setup to simulate the experimental data. All three steps have challenges, ranging from the need for a sufficiently general material simulation code—a processing code that can compute the corresponding DSF—to having a detailed layout of the instrument/beamline/facility where the data were measured. Whereas phonon characteristics of materials can be computed using various methods (molecular dynamics, density functional theory, etc.), a high-fidelity computation of the DSF and the simulation of the experiment based on the DSF is vital to the accuracy of the evaluation. The latter two steps can be achieved by using the two corresponding code systems developed by instrument scientists at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory: (1) OCLIMAX, a program that calculates the dynamic structure factor from DFT and MD simulation results, and (2) MCViNE, a Monte Carlo neutron ray-tracing program designed to simulate neutron scattering experiments. Recently, polyethylene and yttrium hydride were measured at the Wide Angular-Range Chopper (ARCS) and SEQUOIA instrument stations of the SNS. These experiments are simulated using the density functional theory code, the Cambridge Serial Total Energy Package (CASTEP), to compute its phonon characteristics (eigenvalues/vectors and PDOS), which is then processed using OCLIMAX to yield the DSF, and finally the data at each instrument station are simulated by the MCViNE for comparison to the measured data for evaluation. For comparison to conventional evaluation methods, the scattering data processed from OCLIMAX are compared against those processed from the LEAPR module of NJOY, and the results from MCViNE simulations are compared against previously used simplified beamline models implemented in the Monte Carlo N-Particle (MCNP) code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

DUAL-PARTICLE DOSEMETER BASED ON ORGANIC SCINTILLATOR

Abstract Traditionally available handheld dosemeters are generally sensitive to only one type of radiation: neutrons or photons. Some dosemeters also rely on very specific attenuation correlations between response and dose, are not scalable in size and multiple dosemeters are required to characterise mixed-particle fields. The research presented here serves as a proof-of-concept for a method to simultaneously measure dose rates from neutrons and photons using a particle discriminating organic scintillation detector without the need for spectral deconvolution. The method was compared with traditional instruments and to simulation. Isotopic photon dose rates measured with this method were within 4% of simulated truth, whereas fission spectrum neutron dose rates were measured within 21%. Measurements of dose rates from both particles agree with simulated truth better than traditional instruments. This new method allows for measurement of dose equivalent from both neutrons and photons with a single instrument and no reliance on spectral deconvolution.

Miller, C. A.↗

DOE OSTI2021

Preliminary Cryogenic Cold Test Results of the First 9-Cell LSF Shape Cavity

Following successful prototyping and testing of single- & 5-cell LSF shape cavities *, **, the first 9-cell LSF shape cavity LSF9-1 was successfully constructed using an innovative process at JLab with the in-house facilities. The cavity was then shipped to KEK for post-fabrication mechanical adjustment and ILC TDR style treatment and surface processing. Cold testing was carried out at the JLab VTA facility, instrumented with a suite of Kyoto instruments. Favorable values for the bath pressure detuning sensitivity and Lorentz force detuning coefficient were experimentally measured, validating the design improvement in cell stiffeners. Pass-band measurements indicate 4 out of 9 cells reaching gradient capability of > 45 MV/m, including 2 cells reaching 51 MV/m. Cornell OST detectors identified the cell and location responsible for the current hard quench limit. Multipacting-like barriers observed in end cells are investigated both analytically and numerically. The cavity was shipped to FNAL and received a light EP at the joint ANL/FNAL facility for further cold testing at Jlab. Two new 9-cell LSF cavities are being constructed including one made of large-grain niobium material.

43 PARTICLE ACCELERATORS↗

DOE OSTI2020

Navigation and Meteorological Data from Multiple Sensors on Airborne Platform (NAVMET-AIR) Value-Added Product Report

The Navigation and Meteorological Data from Multiple Sensors on Airborne Platform (NAVMET-AIR) value-added product encompasses the aafnaviwg data set in the ARM Data Center (ADC), known as the IWG file, named for the Inter-Agency Working Group for Airborne Data and Telemetry Systems (IWGADTS). Its purpose is to produce a suite of tools to promote standardization of instrument interface, data format, and data processing. This data set’s contents are navigational and meteorological state variables at 1 Hz. It also contains higher-order data flags created by ARM Aerial Facility (AAF) scientists to aid analysis such as periods when the aircraft is flying level, operating in maneuvers, or flying through cloud. Due to the nature of research flights, the payload of the aircraft consists of many duplicate and overlapping instruments to ensure, in case of instrument failure, there is a backup to record the data. Measurements from multiple instruments are consolidated into a single file. Each variable of this data set is carefully chosen from the onboard instrumentation and quality checked by AAF scientists to create this wholistic and most accurate data set for airborne research. This document is intended to be a hub towards the individual “read me” files produced for each campaign. For reference about what instrument was used for calculations on specific days, the read me files are located in the ARM IOP archive at the addresses listed, or access the IOP (intensive operational period) database at https://www.archive.arm.gov/.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Cloud Droplet Measurement System for the ARM Tethered Balloon System (TBS) Field Campaign Report

The Mesa Photonics' cloud droplet measurement system (CDMS) performs in situ measurement of droplet size distribution and droplet number density in clouds. These characteristics are important cloud microphysical properties that are critical input parameters for atmospheric models and are also useful for proper calibration and validation of performance of other atmospheric measurement instrumentation. This small campaign was the first project (out of two) that involved integration of the CDMS into the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) user facility’s tethered balloon system (TBS) and its initial testing at the ARM Southern Great Plains (SGP) atmospheric observatory. The follow-up campaign (AFC07016) involved testing of the CDMS under relevant conditions at the third ARM Mobile Facility (AMF3) at Oliktok Point, Alaska and making in situ measurements in clouds. The goal of this small field campaign was to deploy the CDMS on the ARM TBS, demonstrate its integrity and compatibility with the TBS, and test the wireless telecommunication system in preparation for subsequent in-cloud measurements at ARM’s North Slope of Alaska (NSA) observatory at Utqiagvik (formerly Barrow). The specific technical objectives included: (1) Integration of the Mesa Photonics' CDMS into the ARM TBS, (2) testing of the wireless telecommunication system of the CDMS, (3) evaluating the data acquisition software and image processing algorithms especially under high-background-illumination conditions, and (4) testing the ruggedness of the instrument's optical alignment and other performance characteristics. All objectives have been successfully met. The mounting hardware was designed and built mostly at Sandia National Laboratories (SNL), which allowed reliable mounting of the CDMS on the TBS and co-locating the CDMS with other instruments. The field tests were performed by the principal investigator (PI) in collaboration with the TBS operational crew led by D. Dexheimer. The field testing demonstrated good compatibility of the CDMS with the TBS. During the TBS flights, the crew did not experience any operational issues with the CDMS. The instrument demonstrated reliable operational characteristics, including sufficient battery life and good thermal management. The wireless telecommunication system has been successfully tested at TBS flight altitudes of up to 1000 m. During all flights, the CDMS raw data were wirelessly transmitted to the ground station and processed in real time. The ruggedness of the instrument's optical alignment was evaluated by performing calibration of the CDMS (using Mesa Photonics' fixed-size monodisperse droplet generator) before and after the campaign. The calibration was stable within the instrument's measurement precision. In summary, the campaign demonstrated good compatibility of the Mesa Photonics' CDMS with the ARM TBS. The flight tests confirmed the mechanical integrity of the CDMS and stability of its optical layout, as well as reliability of the wireless telecommunication system. Successful completion of this campaign provided a solid basis for the next campaign (AFC07016, November 2020), that involved testing of the CDMS during in-cloud TBS flights at AMF3 at Oliktok Point.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

PNNL ARENA Cable Motor Test Bed Update

A major focus of the Light Water Reactor Sustainability (LWRS) Cable Nondestructive Examination (NDE) 2021 research is to acquire new equipment and integrate it with existing NDE instruments for a cable motor test bed which has been dubbed the Accelerated and Real Time Experimental Nodal Analysis or “ARENA”. All the primary components have been received and are being staged in the 2410 Stevens building on PNNL’s Richland campus. Building modifications to support a plug-in 480VAC receptacle have been completed and details of the system operating procedure (SOP) are in review. The approved SOP is required before the system is energized but is expected before July 2021. The ARENA system will support planned cable tests for 2021 and beyond that cannot conveniently be performed with on-site installations of cable test equipment including: (1) NDE Tests including Frequency Domain Reflectometry (FDR), Time Domain Reflectometry (TDR), Tan Delta (TD) Impedance measurements, Low Frequency Dielectric Spectroscopy (DS) measurements, standard multi-meter resistance checks, withstand tests and other bulk and distributed tests from the instrument panel with and without motors connected. (2) Online energized live wire tests using partial discharge instruments and LIVE-WIRE spread-spectrum TDR instruments. (3) Cable tests with partially submerged cable segments (including ability to submerge live cable segments). (4) Cable tests with partially or completely thermally aged segments (including ability to expose energized cable segments to thermal aging and use online monitoring instruments to monitor cable performance. (5) Ability to introduce low resistance simulations of connector or splice faults to off-line and on-line instrument setups.

42 ENGINEERING↗