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DOE OSTI2019

Collaborative Computing Center (C3)

High Performance Computing (HPC) compliments theory and informs experimental processes in support of NE programs Big Data Analytics capabilities aid in the discovery of science-relevant relationships in data The C520 staff is made up of 19 Staff – Engineering, Basic Sciences, Computer Science, Statistics, Data Science, Technology Computer Computing Hardware Operations include: Falcon is fully utilized with an average 3X over subscription of waiting jobs over the past year Lemhi recently deployed in Feb 2019 Sawtooth procurement underway with Fall 2019 delivery 509 HPC accounts, lab, industry, university users 1.2 PB disk storage, 1.0 PB scratch storage, 0.8 PB disaster recovery storage Collaborative Computing Center nearing completion with approximately 200 staff -- Office space and 200 racks -- Data Center space for computer equipment

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2015

Improving public communication through environmental data transparency at Los Alamos National Laboratory - 15306

The Los Alamos National Laboratory (LANL) environmental data span a wide range of media, including air, soil, sediment, water, foodstuff, and biota as well as over 1000 analytes and time periods extending over 4 decades, resulting in over 14 million records to manage and analyze. At a time of budget cuts and rapid social and technological change, the public, regulatory and compliance agencies, and stakeholders demand accelerated data delivery and efficiency, information sharing, and transparency in the dissemination and handling of samples collected in and around LANL. Meeting these requirements, while constraining the associated costs can be challenging; however, LANL has achieved this by adopting a cloud-based database called the Environmental Information Management (EIM) system and its public database counterpart, IntellusNM (Intellus) (www.intellusnm.com). To be consistent with federal initiatives to move government computing into cloud-based services, LANL chose to partner with an existing cloud-based vendor, Locus Technologies, to implement a software-as-a-service model. As an additional cost-saving measure, local regulatory and compliance agencies collaborated with LANL to incorporate their data into EIM and Intellus database. By adopting a single platform cloud-based solution to replace 12 different pre-existing environmental data systems, LANL has streamlined environmental data processes, resulting in over $15 million cost savings through 2015. EIM, LANL's internal cloud database, provides a cradle-to-grave process for data handling. EIM supports LANL's entire data process from detailed sample planning, mobile data collection using iOS mobile devices, to automated bottle labeling, generation of chain of custody, analytical lab electronic data deliverable upload, auto data validation, sample tracking, and custom regulatory and compliance reports. EIM has functionality to assess data in various ways such as the ability to design new formatted reports, a free-form structured query language tool of the entire database, exceedance reports, calculation engine, charting, trends, and statistics. EIM also has interactive geographic information system layers and analyte concentration color contour mapping capabilities. Additionally, and of greater importance to LANL, EIM supports the ability for third-party landowners to review data before release to the public, thus ensuring transparency and confidence in LANL's stewardship of human health and the environment. Intellus, the database counterpart of EIM, is the publicly available view of the entire LANL database and requires no data feeds or transformations. Intellus allows user-friendly access to LANL's environmental data as it is collected, providing the public, scientists, remediation teams, regulators, and stakeholders within hours of receipt. Full transparency in giving the public access to environmental data information provides LANL's overall solution to environmental data management for the public. By making the data easy to obtain, search, and query for interested stakeholders, the system enables confidence in LANL's stewardship of the environment. Working together identifies key topics of improvements, develop strategies and help support innovation and substantial advances within LANL's environmental data management system. (authors)

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Non-invasive Polarimetry and Magnetometry

CRADA Objective: To build a non-invasive polarimeter and receiver and test them on Jlab’s beamline. CRADA Statement of Work: “Electrodynamic has a timeline for the development of hardware due to its SBIR with the DOE. The equipment developed will be made available to the Jefferson Lab as it is constructed. Because this equipment is expected to be used in ongoing accelerator commissioning activities and experiments, there is a high likelihood of its use during the project period. Equipment installed at CEBAF will remain at CEBAF. Equipment installed at test stands can be removed and returned to Electrodynamic if requested. Data sharing from the equipment’s use will provide Electrodynamic with invaluable performance data. The capabilities of the equipment provided will enhance JLAB’s ability to monitor and manipulate its beam.”

47 OTHER INSTRUMENTATION↗

DOE OSTI2021

COVID-19 Testing R&D (Final Report)

Eleven Labs within the US Department of Energy (DOE), National Virtual Biotechnology Laboratory (NVBL), came together as a team to address significant R&D gaps in COVID-19 testing. Beginning in March 2020, the NVBL COVID Testing Team developed an R&D agenda, worked with DOE and other agencies to set priorities, and collaborated to deliver timely results. Priority was given to quick implementation as well as development of novel capabilities for immediate and evolving pandemic needs without placing additional burden on operational performers. Priority elements capitalized on DOE National Laboratory strengths and expertise. The Team delivered: testing and evaluation that enabled decisions on testing options, forwardleaning approaches to prepare for future scale-up needs, and models and experiments that supported prioritization of diagnostic and therapeutic candidates.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

Thermodynamic Profiling Through ASSIST Observations and TROPoe Retrievals

This report reviews the most relevant theoretical aspects of thermodynamic profiling techniques based on spectral observations from ASSIST-II infrared radiometers and TROPoe retrievals. The ASSIST+TROPoe system is a cutting-edge remote sensing technology deployed during the AWAKEN and WFIP3 field campaigns to estimate high-frequency profiles of temperature and humidity in the atmosphere. These profiles are highly valuable for characterizing atmospheric stratification, improving wind models, and understanding the impacts of wind plants on the climate. In this document, we discuss the operating principles of ASSIST, the physics of atmospheric infrared radiation, and the mathematical framework and capabilities of TROPoe. Sources of uncertainties in both the instrument and the retrieval method are also thoroughly addressed. This guide is designed to help users of ASSIST, TROPoe, and thermodynamic data in collecting, estimating, and applying thermodynamic profiles rigorously and scientifically.

17 WIND ENERGY↗

DOE OSTI2025

G-Band Radar Demonstration for Microphysics Field Campaign Report

The G-Band Radar Demonstration for Microphysics (GRDM) campaign took place at the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE) from March 15 to April 30, 2024. This was a deployment of two of NASA’s Jet Propulsion Laboratory (JPL) radars and one radar from Brookhaven National Laboratory to demonstrate the utility of high-frequency millimeter-wave radars for remote sensing of stratocumulus microphysical properties. The radars were deployed on the Ellen Browning Scripps Memorial Pier alongside the AMF instruments (Figure 1). The radars include a Ka-band (35 GHz), W-band (94 GHz), and four G-band (158, 165, 174, and 240 GHz) channels. The 240 GHz and W-band channels provide complete Doppler spectra, which are useful for advanced analysis. The 158-175 GHz channels are sensitive to the water vapor profile and are useful for attenuation correction. These radars complement the high-sensitivity ARM KAZR. The goal of the deployment was to observe drizzling stratocumulus and demonstrate the capabilities of the multifrequency radar data set to constrain profiles of liquid water content and drizzle drop characteristic size. The data are still being analyzed. The methodology to derive the cloud and precipitation parameters will exploit differential attenuation and differential reflectivity between low-frequency (Ka-band) and high-frequency (G-band) channels. The method will also exploit the capability of the G-band observations to constrain the attenuation due to water vapor. These observations will quantify the capabilities and limitations of the emerging technology of G-band radars for constraint stratocumulus cloud microphysics, which are key to constraining aerosol-cloud-precipitation interactions and low-cloud climate feedback.

47 OTHER INSTRUMENTATION↗

NASA NTRS1988

Understanding of and applications for robot vision guidance at KSC

The primary thrust of robotics at KSC is for the servicing of Space Shuttle remote umbilical docking functions. In order for this to occur, robots performing servicing operations must be capable of tracking a swaying Orbiter in Six Degrees of Freedom (6-DOF). Currently, in NASA KSC's Robotic Applications Development Laboratory (RADL), an ASEA IRB-90 industrial robot is being equipped with a real-time computer vision (hardware and software) system to allow it to track a simulated Orbiter interface (target) in 6-DOF. The real-time computer vision system effectively becomes the eyes for the lab robot, guiding it through a closed loop visual feedback system to move with the simulated Orbiter interface. This paper will address an understanding of this vision guidance system and how it will be applied to remote umbilical servicing at KSC. In addition, other current and future applications will be addressed.

Shawaga, Lawrence M.↗

NASA NTRS2016

An Integral Field Spectrograph Utilizing Mirrorlet Arrays

An integral field spectrograph (IFS) has been developed that utilizes a new and novel optical design to observe two spatial dimensions simultaneously with one spectral dimension. This design employs an optical 2-D array of reflecting and focusing mirrorlets. This mirrorlet array is placed at the imaging plane of the front-end telescope to generate a 2-D array of tiny spots replacing what would be the slit in a traditional slit spectrometer design. After the mirrorlet in the optical path, a grating on a concave mirror surface will image the spot array and provide high-resolution spectrum for each spatial element at the same time; therefore, the IFS simultaneously obtains the 3-D data cube of two spatial and one spectral dimensions. The new mirrorlet technology is currently in-house and undergoing laboratory testing at NASA Goddard Space Flight Center. Section 1 describes traditional classes of instruments that are used in Heliophysics missions and a quick introduction to the new IFS design. Section 2 discusses the details of the most generic mirrorlet IFS, while section 3 presents test results of a lab-based instrument. An example application to a Heliophysics mission to study solar eruptive events in extreme ultraviolet wavelengths is presented in section 4 that has high spatial resolution (0.5 arc sec pixels) in the two spatial dimensions and high spectral resolution (66 m) across a 15 spectral window. Section 4 also concludes with some other optical variations that could be employed on the more basic IFS for further capabilities of this type of instrument.

Chamberlin, Phillip C.↗

DOE OSTI2025

Geometric GNNs for charged particle tracking at GlueX

Nuclear physics experiments are aimed at uncovering the fundamental building blocks of matter. The experiments involve high-energy collisions that produce complex events with many particle trajectories. Tracking charged particles resulting from collisions in the presence of a strong magnetic field is critical to enable the reconstruction of particle trajectories and precise determination of interactions. It is traditionally achieved through combinatorial approaches that scale worse than linearly as the number of hits grows. Since particle hit data naturally form a point cloud and can be structured as graphs, graph neural networks (GNNs) emerge as an intuitive and effective choice for this task. In this study, we evaluate the GNN model for track finding on the data from the GlueX experiment at Jefferson Lab. We use simulation data to train the model and test on both simulation and real GlueX measurements. We demonstrate that GNN-based track finding outperforms the currently used traditional method at GlueX in terms of segment-based efficiency at a fixed purity while providing faster inferences. We show that the GNN model can achieve significant speedup by processing multiple events in batches, which exploits the parallel computation capability of graphical processing units (GPUs). Finally, we compare the GNN implementation on GPU and field-programmable gate array and describe the trade-off.

batched GNN pipeline↗

DOE OSTI2024

Spin-Controllable Dynamics in Defect-Engineered Carbon Nanotubes as Single Photon Emitters: Data-Driven Modeling and Computations

Quantum technologies, such as quantum computing and sensing, require efficient single-photon emission (SPE) sources that operate at room temperature in telecom wavelengths. While several materials can serve as SPE sources, no single platform meets all the criteria for efficiency, ambient operation, and scalability. Single-walled carbon nanotubes (SWCNTs) with covalently attached molecules offer a promising solution. Their SPE can be easily tuned via modifications of the SWCNT's diameter, chirality, and bonded molecules, enabling emission across near-IR to telecom wavelengths at ambient conditions. However, to fully realize the potential of SWCNTs and unlock their quantum capabilities, a deeper understanding of how structural defects from molecular adducts affect their emission and competing photoexcited processes is essential. To address this gap in our knowledge, this project combined quantum chemistry calculations with data-driven methods of cheminformatics (QSAR) and machine learning (ML). The developed computational approaches have provided several design strategies for covalent functionalization of SWCNTs to improve their optical response. The collaboration with Los Alamos National Lab (LANL) enabled direct comparison of computational and experimental data, facilitating method validation. This partnership was enhanced through access to LANL's Center for Integrated Nanotechnologies (CINT) utilizing User Facility Program and summer internships, which provided three NDSU graduate students with hands-on experience at LANL. The outcomes of this project included (1) Advancing the current stage of computational methods in accurate modeling of non-adiabatic spin-dependent photoexcited dynamics and its applicability to nanosystems consisting of thousands of atoms, realized as open-access codes linked to existing DFT-based software; (2) Establishing the relationship between the structure of adducts and SWCNTs and intrinsic excitonic and spin properties of defect states for guiding novel synthetic strategies and experimental probes of chemically functionalized SWCNTs as near-IR emitting materials; (3) Generating virtual libraries of hypothetical functionalized SWCNTs for virtual screening of their chemical structures and optical properties, leveraging new functionalities of SWCNTs; (4) Offering a unique experience for NDSU graduate students that prepared them for future scientific careers related to materials modeling and big data processing. These results were summarized in 12 published journal papers and 3 recently submitted papers. One of a key finding is that the position of defect sites on the SWCNT surface primarily drives the emission redshift (up to 100 meV), while the polarity of the defect-inducing molecules has a much smaller effect (~10 meV). However, the electron-donating or withdrawing properties of a molecule influence selecting reactivity of defect sites. These insights important for optimizing synthetic protocols for desired emissions in SWCNTs. We also revealed that the interaction between two defects at various positions on the SWCNT enhances the redshift and optical activity of states, favoring strong near-IR emission. This suggests that manipulations in defect concentrations is a promising strategy for controlling efficient emission. Mostly important, the defect position was found controllable by the spin states of photoexcited intermediates: Excited aromatic molecules form ortho defects with SWCNTs at their singlet states in the presence of oxygen, while oxygen-free conditions favor para defects via the triplet-state mechanism. Additionally, a heat-activated [2+2] cycloaddition reaction facilitates divalent defect formation with fewer bonding positions that narrows emission bands. These groundbreaking findings have been experimentally validated and significantly advance our understanding of defect chemistry in SWCNTs. Using a novel encoding technique and 3D-MoRSE descriptors, we developed highly accurate ML/QSAR models to predict both the 3D structure and optical properties of SWCNTs with chemical defects. This model enabled the creation of a virtual library of 125,556 structures, providing new insights into the relationship between SWCNT-defect structure and emission.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS1993

On the performance of Trellis coded modulation with octal phase shift keying over the TDRSS channel

As the National Aeronautics and Space Administration moves into the 21st century with programs like Space Station Freedom, a manned mission to Mars, and the new Landsat mission, transmission demands on the Tracking and Data Relay Satellite System (TDRSS) will very likely exceed the available bandwidth. The Manual Lujan, Jr. Center for Space Telemetering and Telecommunications Systems (CSTTS) at New Mexico State University (NMSU) is studying techniques for increasing the data rate capabilities of TDRSS. These techniques include the use of advanced bandwidth efficient modulation formats to increase the data rate that can be sustained in a TDRSS transponder and the use of lossless bandwidth compression of the data to be transmitted to lower the data rate required from the user spacecraft. Based upon current technology the most promising bandwidth efficient modulation technique is Trellis Coded Modulation (TCM) operating with Octal Phase shift Keying (8PSK). Trellis Coded Modulation coding with 8PSK carrier modulation has the capability to increase the data rate which can be transmitted through the TDRSS spacecraft by a factor of 2 to 2.5 times that available with todays coded QPSK systems with only a small penalty in link performance relative to the existing systems. However, before NASA can safely employ TCM coding it is necessary to prove that this complex format can perform on the real TDRSS link as it does in labs and simulation studies. This proof-of-concept test over a live satellite channel was the objective of the construction and testing performed under this task of the NMSU NASA grant referenced above. In conjunction with NASA, NMSU's CSTTS has constructed a system to test a new candidate TDRSS modulation scheme, TCM 8PSK, that can enhance the information throughput of the TDRSS spacecraft. The test system for this project which was constructed over a period of 18 months by NMSU consisted of two racks of commercial and univeristy-designed and -built equipment. This project has included modifications of an existing White Sands Ground Terminal (WSGT) High Rate QPSK Demodulator to demodulate 8PSK as well as the construction of other support hardware. Also, two TCM codecs (coder/decoders) have been constructed to implement two levels of bandwidth efficiency. One was designed and built by the research team at NMSU while the other was created by the University of Notre Dame with the University of South Australia. The NMSU codec achieves a 2-to-1 increase in data rate per unit bandwidth with a coding gain relative to QPSK of about 3dB. The Notre Dame/South Australia codec achieves a 2.5-to-1 increase in data rate per unit of occupied bandwidth and a coding gain of about 2dB.

Osborne, William P.↗

NASA NTRS1996

Validation of bonded composite doubler technology through application oriented structural testing

One of the major thrusts established under the FAA's National Aging Aircraft Research Program is to foster new technologies associated with civil aircraft maintenance. Recent DOD and other government developments in the use of bonded composite patches on metal structures has supported the need for research and validation of such doubler applications on U.S. certificated airplanes. Composite patching is a rapidly maturing technology which shows promise of cost savings on aging aircraft. Sandia Labs is conducting a proof-of-concept project with Delta Air Lines, Lockheed Martin, Textron, and the FAA which seeks to remove any remaining obstacles to the approved use of composite doublers. By focusing on a specific commercial aircraft application - reinforcement of the L-1011 door frame - and encompassing all 'cradle-to-grave' tasks such as design, analysis, installation, and inspection, this program is designed to prove the capabilities of composite doublers. This paper reports on a series of structural tests which have been conducted on coupons and subsize test articles. Tension-tension fatigue and residual strength tests attempted to grow engineered flaws in coupons with composite doublers bonded to aluminum skin. Also, structures which modeled key aspects of the door corner installation were subjected to extreme tension, shear, and bending loads. In this manner it was possible to study strain fields in and around the Lockheed-designed composite doubler using realistic aircraft load scenarios and to assess the potential for interply delaminations and disbonds between the aluminum and the laminate. The data acquired was also used to validate finite element models (FEM) and associated Damage Tolerance Analyses.

Roach, Dennis↗

NASA NTRS2015

An Internal Thermal Environment Model of an Aluminized Solid Rocket Motor with Experimental Validation

Due to the severity of the internal solid rocket motor (SRM) environment, very few direct measurements of that environment exist; therefore, the appearance of such data provides a unique opportunity to assess current thermal/fluid modeling capabilities. As part of a previous study of SRM internal insulation performance, the internal thermal environment of a laboratory-scale SRM featuring aluminized propellant was characterized with two types of custom heat-flux calorimeters: one that measured the total heat flux to a graphite slab within the SRM chamber and another that measured the thermal radiation flux. Therefore, in the current study, a thermal/fluid model of this lab-scale SRM was constructed using ANSYS Fluent to predict not only the flow field structure within the SRM and the convective heat transfer to the interior walls, but also the resulting dispersion of alumina droplets and the radiative heat transfer to the interior walls. The dispersion of alumina droplets within the SRM chamber was determined by employing the Lagrangian discrete phase model that was fully coupled to the Eulerian gas-phase flow. The P1-approximation was engaged to model the radiative heat transfer through the SRM chamber where the radiative contributions of the gas phase were ignored and the aggregate radiative properties of the alumina dispersion were computed from the radiative properties of its individual constituent droplets, which were sourced from literature. The convective and radiative heat fluxes computed from the thermal/fluid model were then compared with those measured in the lab-scale SRM test firings and the modeling approach evaluated.

Martin, Heath T.↗

NASA NTRSDate not supplied

Advanced eLectrical Bus (ALBus) CubeSat: From Build to Flight

Advanced eLectrical Bus (ALBus) CubeSat is a technology demonstration mission of a 3-U CubeSat with an advanced digitally controlled electrical power system and novel use of Shape Memory Alloy (SMA) technology for reliable deployable solar array mechanisms. The primary objective was to advance the power management and distribution (PMAD) capabilities to enable future missions requiring more flexible and reliable power systems with higher output power capabilities. Goals included demonstration of 100W distribution to a target electrical load, response to continuous and fast transient power requirements, and exhibition of reliable deployment of solar arrays and antennas utilizing re-settable SMA mechanisms. The power distribution function of the ALBus PMAD system is unique in the total power to target load capability, as power is distributed from batteries to provide 100W of power directly to a resistive load. The deployable solar arrays utilize NASA’s Nickel-Titanium-Palladium-Platinum (NiTiPdPt) high-temperature SMAs for the retention and release mechanism, and a superelastic binary NiTi alloy for the hinge component. The project launched as part of the CubeSat Launch Initiative (CLI) Educational Launch of Nanosatellites (ELaNa) XIX mission on Rocket Lab’s Electron in December 2018. This paper summarizes the final launched design and the lessons learned from build to flight.

Deboshri Sadhukhan↗

DOE OSTI2017

CZT DTRA final report

The objective of the project is to understand the physical origin of electronic noise injected by the electrical contacts in CZT and CdTe, and moreover to understand how it impacts the current- voltage (IV) relationships of these materials. This understanding is critical to enabling the next crucial enhancement in the performance of CZT radiation detectors, as there have recently been impressive advancements in the growth of CZT crystals, particularly at our commercial partner Redlen Technologies. Redlen scientists have successfully reduced the size of the transport-inhibiting tellurium precipitates to be <3 micrometers, such that, with sufficiently high fields, it is possible to achieve resolution of <1% at 662 keV using suitable electrode geometries. In contrast to the excellent progress in crystal growth, practitioners in the field of radiation detection have been fabricating rather routine contacts on CZT for nearly two decades; there is no basic understanding of the semiconductor physics of the contacts, and consequently no breakthrough progress in this area. Our objective is to resolve this inadequacy in CZT diode fabrication on the basis of a science-based study, such that CZT detectors can achieve their full promise in performance as superior contacts will enable use of higher fields with lower leakage current – thereby enhancing the resolution that is possible while eliminating the well-known “tailing” effect suffered by the photopeak. Our approach is to develop methods that reduce or eliminate leakage currents in CZT devices through “engineering” the surfaces with novel treatments and structures. This includes using high density plasma etching, doping via ion implantation and metal diffusion, rapid thermal annealing, amorphous semiconductor and dielectric films, and controlled oxide growth. Using these methods, sources of injected and generated noise at the surface can be eliminated via plasma etching and film deposition or oxide growth, while advanced junctions (both homo- and heterojunctions) can be created to eliminate current injection from the metal contacts. The work involves the fabrication and characterization of CZT having a variety of contact structures. Tools capable of evaporating and sputtering metals, together with the usual lithographic and chemical processing methods, are employed. The CZT material employed will be of the highest quality available (Redlen Technologies), and we are engaging Prof. Burger of Fisk University, who is internationally recognized as one of the most accomplished materials physicists in the field on radiation detectors. We have also begun collaborating with Prof. Nicholas Kioussis of Cal State Northridge, Srivananthan Labs (Bolingbrook, IL), and Mark Amman of Lawrence Berkeley National Laboratory, all funded separately by DTRA.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Implementation of a turbine farm model into the Energy Exascale Earth System Model for investigation and quantification of global climate impacts

Although there has been widespread deployment of wind farms in the United States, and plans to continue deployment into the future, the complete effects of wind farms on Earth systems are not well understood. The work performed here has incorporated wind farm models into the Energy Exascale Earth System Model (E3SM) capable of simulating the effects of extracting momentum from the atmospheric flow field using power generating wind farms. This new capability will allow scientists to quantify the impacts of wind farm induced changes on Earth systems by exploiting E3SM’s ability to couple atmospheric, oceanic, and biogeochemical (BGC) models on a global scale and monitor precipitation levels, extreme weather events, soil moisture content and jet stream location over decades-long time periods. This tool will be used to inform decision making on wind farm citing and will contribute to the Lab’s ability to assess energy technology impacts on the environment and evaluate the trade-offs between energy infrastructure investments and their impacts on natural systems.

17 WIND ENERGY↗

NASA NTRSDate not supplied

Goniometric and Polarized Imaging Spectroscopic Lab Measurements of Spacecraft Materials

To better characterize the spectral response of common spacecraft materials, the following laboratory measurements are presented to support the Space Situational Awareness community in the analysis of remotely sensed observational data. Of interest is classifying material reflective properties using directional reflectance spectroscopy and spatially resolved polarized imaging spectroscopy, allowing laboratory data to be applicable to ground-based optical telescope observations. The team acquired a typical CubeSat solar panel and a sample of multi-layer insulation (MLI) commonly used on spacecraft for initial measurements. The directional spectral data were collected at the Goniometer of the Rochester Institute of Technology (GRIT) laboratory with a lab and field goniometer incorporating two AnalyticalSpectral Device (ASD) spectrometers, a small Lab sphere integrating sphere also paired with an ASD spectrometer, and a Headwall micro-Hyperspec E-Series imaging spectrometer with an adjustable linear polarizer. The goniometer measures spectral bi-directional reflectance factor (BRF) data over a broad range from 350−2500 nm at 1 nm spacing with 3 nm spectral resolution in the visible and near infrared and 8 nm in the shortwave infrared. With the same spectral capabilities, the integrating sphere measures hemispherical-directional reflectance (HDR) in a 45◦-nadir configuration. The Headwall imager covers a spectral range from 400−1000 nm with 1.6 nm spectral resolution.Our initial BRF measurements show interference effects for both materials typically observed with thin films and high infrared reflectivity. In contrast, the interference effects are not present in the HDR measurements of the MLI likely due to the interference effects being averaged out over the reflecting hemisphere. Spatially resolved polarization ratio maps show variability across the materials due to the varying surface structure. We outline a plan for expanding our analysis to a broader range of materials to characterize their directional reflectance spectroscopy.

Chris H. Lee↗

DOE OSTI2026

Transient Pulse-Response Time-of-Flight Mass Spectrometry for Complex, Deactivating Heterogeneous Catalytic Systems: Application to Ethane Dehydroaromatization

The study of complex, multistep bond-forming and -breaking reactions in heterogeneous catalytic systems often encounters challenges associated with the involvement of large numbers of intermediates among branching pathways. Kinetic information obtained from traditional steady-state measurements can be complemented with that from time-resolved methods to uncover details of the underlying chemistry. Herein, we describe an approach for tracking the complete time-resolved chemical composition (ca. 4–200 u) of a reactor effluent in response to a reactant pulse. We use a six-port rotary valve with a metered sampling loop to pulse reactants at ambient pressure into a flow reactor packed with a catalyst bed within the isothermal region of a heated furnace. The temporal evolution of effluent species is tracked using time-resolved molecular-beam time-of-flight mass spectrometry. We highlight the possibilities that this method has to offer by studying the complex bifunctional mechanism of ethane dehydroaromatization over an HZSM-5-supported platinum catalyst. We demonstrate that energy-tunable ionization sources, which facilitate isomer resolution, enable the measurement of the full mass spectral time-dependent system response. This includes the evolution of major products and mechanistically relevant reactive intermediates such as 1,3-butadiene and cyclopentadiene; these species have not previously been observed from this reaction. In additional studies, we also assess the role of platinum in the catalyst by examining temporal responses to ethane and ethylene feeds. Results show that two temporally distinct formation pathways exist for methane and benzene, and that their importance depends on both catalyst composition and reactant identity. Additionally, characteristics of catalyst deactivation are uniquely observable in the time-resolved mass spectral response, including the selective deactivation of a benzene formation pathway. The combination of time-of-flight mass spectrometry with tunable ionization enables the simultaneous observation of all effluents in a complex mixture of intermediates with isomer/isobar differentiation capabilities that can be applied to any complex reaction system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗