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All sourcesNASA NTRSDOE OSTI
NASA NTRS2005

Exposure to a Rotating Virtual Environment During Treadmill Locomotion Causes Adaptation in Heading Direction

The goal of the present study was to investigate the adaptive effects of variation in the direction of optic flow, experienced during linear treadmill walking, on modifying locomotor trajectory. Subjects (n = 30) walked on a motorized linear treadmill at 4.0 kilometers per hour for 24 minutes while viewing the interior of a 3D virtual scene projected onto a screen 1.5 in in front of them. The virtual scene depicted constant self-motion equivalent to either 1) walking around the perimeter of a room to one s left (Rotating Room group) 2) walking down the center of a hallway (Infinite Hallway group). The scene was static for the first 4 minutes, and then constant rate self-motion was simulated for the remaining 20 minutes. Before and after the treadmill locomotion adaptation period, subjects performed five stepping trials where in each trial they marched in place to the beat of a metronome at 90 steps/min while blindfolded in a quiet room. The subject's final heading direction (deg), final X (for-aft, cm) and final Y (medio-lateral, cm) positions were measured for each trial. During the treadmill locomotion adaptation period subject's 3D torso position was measured. We found that subjects in the Rotating Room group as compared to the Infinite Hallway group: 1) showed significantly greater deviation during post exposure testing in the heading direction and Y position opposite to the direction of optic flow experienced during treadmill walking 2) showed a significant monotonically increasing torso yaw angular rotation bias in the direction of optic flow during the treadmill adaptation exposure period. Subjects in both groups showed greater forward translation (in the +X direction) during the post treadmill stepping task that differed significantly from their pre exposure performance. Subjects in both groups reported no perceptual deviation in position during the stepping tasks. We infer that viewing simulated rotary self-motion during treadmill locomotion causes adaptive modification of sensory-motor integration in the control of position and trajectory during locomotion which functionally reflects adaptive changes in the integration of visual, vestibular, and proprioceptive cues. Such an adaptation in the control of position and heading direction during locomotion due to the congruence of sensory information demonstrates the potential for adaptive transfer between sensorimotor systems and suggests a common neural site for the processing and self-motion perception and concurrent adaptation in motor output. This will result in lack of subjects perception of deviation of position and trajectory during the post treadmill step test while blind folded.

Ruttley, T↗
NASA NTRS2005

Exposure to a Rotating Virtual Environment During Treadmill Locomotion Causes Adaptation in Heading Direction

The goal of the present study was to investigate the adaptive effects of variation in the direction of optic flow, experienced during linear treadmill walking, on modifying locomotor trajectory. Subjects (n = 30) walked on a motorized linear treadmill at 4.0 km/h for 24 minutes while viewing the interior of a 3D virtual scene projected onto a screen 1.5 m in front of them. The virtual scene depicted constant self-motion equivalent to either 1) walking around the perimeter of a room to one s left (Rotating Room group) 2) walking down the center of a hallway (Infinite Hallway group). The scene was static for the first 4 minutes, and then constant rate self-motion was simulated for the remaining 20 minutes. Before and after the treadmill locomotion adaptation period, subjects performed five stepping trials where in each trial they marched in place to the beat of a metronome at 90 steps/min while blindfolded in a quiet room. The subject s final heading direction (deg), final X (for-aft, cm) and final Y (medio-lateral, cm) positions were measured for each trial. During the treadmill locomotion adaptation period subject s 3D torso position was measured. We found that subjects in the Rotating Room group as compared to the Infinite Hallway group: 1) showed significantly greater deviation during post exposure testing in the heading direction and Y position opposite to the direction of optic flow experienced during treadmill walking 2) showed a significant monotonically increasing torso yaw angular rotation bias in the direction of optic flow during the treadmill adaptation exposure period. Subjects in both groups showed greater forward translation (in the +X direction) during the post treadmill stepping task that differed significantly from their pre exposure performance. Subjects in both groups reported no perceptual deviation in position during the stepping tasks. We infer that 3 viewing simulated rotary self-motion during treadmill locomotion causes adaptive modification of sensory-motor integration in the control of position and trajectory during locomotion which functionally reflects adaptive changes in the integration of visual, vestibular, and proprioceptive cues. Such an adaptation in the control of position and heading direction during locomotion due to the congruence of sensory information demonstrates the potential for adaptive transfer between sensorimotor systems and suggests a common neural site for the processing and self-motion perception and concurrent adaptation in motor output. This will result in lack of subjects perception of deviation of position and trajectory during the post treadmill step test while blind folded.

Mulavara, A. P.↗
DOE OSTI2022

Triacetic Acid Lactone and 4-Hydroxycoumarin as Bioprivileged Molecules for the Development of Performance-Advantaged Organic Corrosion Inhibitors

Biomass conversion, especially the development of bioprivileged molecules utilizing integration of biological and chemical processes, has shown potential to produce novel chemicals with enhanced properties. Here, organic corrosion inhibitors based on triacetic acid lactone and 4-hydroxycoumarin have been synthesized in good yield and tested for corrosion inhibition on mild steel in both sulfuric acid and hydrochloric acid. Sixteen novel corrosion inhibitors derived from triacetic acid lactone and 4-hydroxycoumarin were efficiently synthesized and twelve of them showed high corrosion inhibition efficiency as confirmed by electrochemical impedance spectroscopy (giving values greater than 78%) and polarization analysis. While triacetic acid lactone-based compounds showed good corrosion inhibition performance, the 4-hydroxycoumarin-based compounds showed further improvement in corrosion inhibition performance. Scanning electron microscopy (SEM) analysis of the mild steel coupon in the presence of selected inhibitors showed that corrosion was significantly diminished, with complementary X-ray photoelectron spectroscopy (XPS) analysis suggesting the inhibitor molecules strongly adsorbed on the steel surface. Quantum chemical calculations showed poor correlation between calculated parameters and the performance of these molecules. This large set of corrosion inhibitors containing a dozen promising corrosion inhibitors is useful for future rational design of corrosion inhibitors. In conclusion, the results demonstrate a new direction for the development of bioprivileged molecules.

09 BIOMASS FUELS↗
NASA NTRS2001

Second Generation RLV Program

During the time period covered by this report, SAIC: 1) Continued to develop and assess processes and approaches that can be applied to Second Generation Reuseable Launch Vehicles (RLV) technologies prioritization. An approach based on the use of analytic Saaty scale functions has been defined and is being investigated. 2) Planned and facilitated technologies prioritization workshops, supported development of systems program algorithms based on the concept of influence diagramming, and assessment of analogies between aircraft and space systems developments. 3) Video interviews held with X-37 personnel at Dryden. The CD-ROM is being concluded and a near-final review disc is expected soon. 4) CD-ROMS were produced by Engineered Multimedia, Inc. (EMI) under subcontract to SAIC. These two CD-ROM products, "Microgravity" and "New Horizons", were delivered to MSFS technical representatives at a briefing at SAID on January 18, 2001. 5) Presentation brochure, "Aviation/Space Analog Team Interim Report" was provided to Space Propulsion Synergy Team (SPST) members and to NASA personnel. Wrap-up of effort will be a mid-April briefing to both MSFC and the full SPST membership. Support to Phase 2 of CCPD ends 3/31/01. Phase 3 continuation effort planned with emphasis on technical info content. 6) Recommended that eliminating the B-52 flights of the X-37 in favor of alternate approached be evaluated. Discovered that a required change to the thruster valves of the X-37 had not been made. Repair work continues on the lower fuselage section of the X-37, in the areas that experienced core collapse. The currently catalogued potential weight increases and decreases are about equal, but this does not include the impact of the cable weight underestimate reported earlier. The CFD for RCS testing correlates well with the wind tunnel data. 7) The Level IV CCB approved SCN-4 to the MC-1 Engine SPecification. Approved changes have been incorporated into the specification, and Revision D has been released to the Repository. Billy Gonterman, SAIC, traveled to SSC to perform a five-day readiness assessment on the progress of facilities activation. Implemented modifications to the MC-1 Engine TPA Component Database. 8) Replaced 25 Combined-Cycle Propulsion Database (CCPD) documents; modified the low-on screen to include a direct email link for user contact; prepared a summary presentation of current and proposed tasks.

Laue, Jay↗
NASA NTRS2016

HTML 5 Displays for On-Board Flight Systems

During my Internship at NASA in the summer of 2016, I was assigned to a project which dealt with developing a web-server that would display telemetry and other system data using HTML 5, JavaScript, and CSS. By doing this, it would be possible to view the data across a variety of screen sizes, and establish a standard that could be used to simplify communication and software development between NASA and other countries. Utilizing a web- approach allowed us to add in more functionality, as well as make the displays more aesthetically pleasing for the users. When I was assigned to this project my main task was to first establish communication with the current display server. This display server would output data from the on-board systems in XML format. Once communication was established I was then asked to create a dynamic telemetry table web page that would update its header and change as new information came in. After this was completed, certain minor functionalities were added to the table such as a hide column and filter by system option. This was more for the purpose of making the table more useful for the users, as they can now filter and view relevant data. Finally my last task was to create a graphical system display for all the systems on the space craft. This was by far the most challenging part of my internship as finding a JavaScript library that was both free and contained useful functions to assist me in my task was difficult. In the end I was able to use the JointJs library and accomplish the task. With the help of my mentor and the HIVE lab team, we were able to establish stable communication with the display server. We also succeeded in creating a fully dynamic telemetry table and in developing a graphical system display for the advanced modular power system. Working in JSC for this internship has taught me a lot about coding in JavaScript and HTML 5. I was also introduced to the concept of developing software as a team, and exposed to the different types of programs that are used to simplify team coding such as GitLab. While in JSC, I took full advantage of and attended the lectures that were held here on site. I learned a lot about what it is NASA does and about the interesting projects that are conducted here. One of the lectures I attended was about the selection process and the criteria that is used to select future astronauts for flight missions. This truly had an impact on my future plans as it showed me that this path was a viable option for me. After this internship I plan on completing my undergraduate course work and plan to move on for a masters degree. However, during the time in which I will be completing my masters course work, I would like to apply for the NASA pathways graduate program and, if I am accepted, eventually move on to being a full time civil servant. Working in NASA has not only been enjoyable, but full of information and great experiences that have motivated me to seek a full time employment here in the near future.

Silva, Chandika↗
NASA NTRSDate not supplied

Preliminary Design of an 'Autonomous Medical Response Agent' Interface Prototype for Long Duration Spaceflight

Major challenges for astronauts in future long-duration exploration missions (LDEMs) will be that crewmembers are not expected to be medical professionals, may be under high workload and stress, are facing physiological challenges caused by spaceflight, and will have limited, delayed voice communications with medical support from Earth. An autonomous medical response agent (AMRA) is envisioned to help astronauts address medical complaints, develop a differential diagnosis, and guide self-treatment until a healthy state is restored. AMRA develops a process of personalized diagnosis and treatment through a Bayesian predictive control system that recommends therapeutic control actions including diagnostic tests and treatments to crewmembers (Menon, 2020). The Human Computer Interaction (HCI) lab from NASA Ames Research Center’s Human Systems Integration Division (Code TH) has collaborated with Nahlia Inc in human-centered design augmentation research for AMRA. The project, titled Design of ‘Autonomous Medical Response Agent Interface Prototype for Long Duration Spaceflight, has been funded by the Translational Research Institute for Space Health (TRISH) and introduces an interactive user-interface prototype that guides astronauts through self-diagnosis, treatment, and rehabilitation while communicating with remote specialists in ground support (most notably a patient’s flight surgeon). Our project develops the interaction design for the crewmember using AMRA through user research, iterative design, and usability testing to evaluate the user interface and workflow designed. The interface design deliverable for this project, titled AMRA Aggregate Information Display (AMRA AID) is an integrated information display system for comprehensive autonomous medical guidance, diagnosis, and treatment of in-flight medical conditions experienced by crewmembers. AMRA AID demonstrates how we might ensure crew autonomy, increase the crew’s medical capabilities, and decrease cognitive burden within a front-end user interface. AMRA AID refrains from relying on input from ground or mission control for self-treatment of medical issues—though ground awareness and communication with ground is maintained as a means of ensuring trust between mission control and crew. AMRA AID demonstrates how the crew’s on-board medical system might integrate with information from vehicle monitoring and crew schedule, without assuming causal relationships. AMRA AID’s comprehensive view enables efficient information access for both crew and ground support, reducing cognitive burden in the event of an unplanned or emergency medical incident and enabling informed analytical decisions to be made based on both crew and vehicle health. Human-centered design augmentation advanced within the prototype included: enhanced workflow and treatment guidance for two medical scenarios for a non-specialist user base with various levels of medical training, interaction design which considered speech (conversational user interface) elements and on-screen interactions to be developed in future iterations of the project, communication design and functional requirements relevant to self-care versus caring for another astronaut, as well as user testing of the prototype with an international space medical community. This project arrives at critical findings regarding usability needs, communication requirements, and integrated information requirements for a future technology interface functioning to increase confidence between ground support and LDEM crewmembers.

TRISH↗
DOE OSTI2021

High Throughput In-Line Coating Metrology Development for Solid Oxide Fuel Cell Manufacturing

Coatings play key roles in solid oxide fuel cell (SOFC) stack durability. For example, diffusion barrier coatings on Cr-containing interconnect and balance of plant (BOP) components protect electrodes from Cr poisoning over the long operational lifetimes (>10,000 hours) of the fuel cell stack. Common defects in coatings, such as cracks, pinholes, and porosity, result in a failure to protect the electrodes, resulting in shorter operational lifetime and thus higher cost. It is very unlikely, even in the best coating process, that all these defects can be mitigated, hence identifying critical defects in parts, and removing defective parts from production before they can damage the stack, becomes paramount. Furthermore, these quality control techniques must be operational in the production/assembly line (in-line), i.e., high throughput and non-destructive, and cost effective. Redox Power Systems, LLC (Redox) together with the National Renewable Energy Laboratory (NREL) developed much needed high throughput, in-line metrology techniques for protective coatings. The overall goal of the project is to lower cost while increasing robustness, reliability, and endurance of SOFC stacks. To accomplish this, we had several objectives, including: to identify key coating and substrate defects that lead to coating failure through the use of detailed characterization methods (e.g., microscopy, XRD, EDS, electrochemistry); to assess capabilities of in-line metrology techniques, e.g., optical profilometry (Redox) and thermography (NREL), to probe these defects, or evidence thereof; demonstrate long-term performance of “defect-free” protective coatings, as identified by in-line metrology, in solid oxide fuel cell (SOFC) stack operation. In the first part of this project, the ability to identify key defects expected to lead to coating and SOFC degradation using in-line metrology tools were evaluated. Coated interconnect samples with controlled defect types and populations were tested under conditions similar to SOFC operation, followed by detailed post-test analysis to reveal the defects responsible for observed degradation. In the second part of the project, the optimal in-line metrology techniques and methodologies were used to map the defect distribution in full-size interconnects with critical defects intentionally allowed to exist in some cases. These interconnects underwent SOFC testing for extended periods (up to ~3,000 hours) followed by post-test analysis to evaluate the effectiveness of in-line metrology techniques in mitigating MCO coating related degradation. Key accomplishments in this project included the following: Demonstrated ASR of < 0.05 ohm-cm 2 at 650 °C for 1,000 hours with low defect (determined by in-line metrology) interconnect samples (average ASR=37 milliohms-cm 2 after over 1,000 hours). Demonstrated that low defect coatings on interconnects (as screened using in-line metrology) have low volatilization of chromium at ~650 °C for 1,000 hours as detected using Cr-getter material (< 5 at% increase above baseline); 1022 hour duration tests under humidified, elevated temperature (750 °C rather than 650 °C) compared a base case against different coating thicknesses. Demonstrated capability to identify initial key defects of interest with in-line metrology techniques using up to 8 cm by 10 cm having coatings with and without intentional defects of interest using thermal imaging and optical profilometry. Correlated key defects identified using metrology techniques with observed coating performance (e.g., ASR and Cr volatility). Conducted several 4 cm by 4 cm cell tests using MCO-interconnects that were pre-screened using some of the metrology techniques developed in the project (e.g., optical profilometry). An analysis of ASR measurements were able to show that defect-free coatings resulted in the anticipated performance in the cell tests.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2026

Nickel Interlayer for Improved Silver Complex Inks Metallization in GaAs Photovoltaic Devices

Large areas of III-V photovoltaic panels are essential to supplying operational energy for a growing demand of satellites of strategic importance to the United States military, covering a range of applications. High fabrication costs and low manufacturing throughput are key barriers to meeting the necessary supply, which can in turn jeopardize mission success. At the device level, metallization based on printing of complex metal inks has attracted significant research interest due to its potential to substantially reduce processing costs and increase throughput while achieving electrical performance comparable to those of conventional metallization schemes. For GaAs photovoltaic devices, however, reliable electrical contacting remains challenging due to the formation of an interfacial oxide layer at the metal-semiconductor interface. This oxide barrier severely limits current extraction from the PV absorber, resulting in unacceptably high contact resistance. In this study, we report the introduction of a reactive nickel (Ni) interfacial layer between the silver metal fingers and the GaAs substrate to suppress oxide formation while maintaining a low-resistance electrical interface, and show performance data from fully fabricated GaAs devices incorporating the Ni interlayer. These results demonstrate the potential of reactive Ni ink as an effective interfacial layer for improved electrical contacting in low-cost PV metallization schemes.

14 SOLAR ENERGY↗
DOE OSTI2021

High-Quality Revision of the Israeli Seismic Bulletin

Seismic bulletins, with trustworthy phase picks, origin times, and source locations are key for regional seismic studies, such as travel-time (TT) tomography, attenuation tomography, and anisotropy studies. To lay the groundwork for such studies in Israel, we revised the seismic bulletin of Israel and the surrounding area and obtained a trustworthy TT data set. From the earthquake and explosion bulletins of the Geophysical Institute of Israel, we compiled a starting data set of about 123,000 earthquakes and explosions that occurred during the past 40 yr. After screening out the poorly recorded events, we were left with a data set of ~38,000 well-recorded events. We then revised the remaining data set in two consecutive steps. In the first, we reviewed and updated station metadata, including changes in station metadata parameters over time. In the second step, we jointly relocated a list of selected seismic events, using the Bayesian hierarchical location software package (BayesLoc) of Myers et al. (2007) that performs joint relocation of multiple events. We observed striking dissimilarities between the spatial distributions of the newly relocated catalog and the initial locations. Although the depth distribution of the starting catalog is trimodal with peaks at 0, 5, and 10 km, the distribution in this study is unimodal, with a broad peak between 7.5 and 12.5 km. By differencing the observed arrival times and the origin times obtained through relocation with BayesLoc, we obtained a revised TT database that consists of 261,336 Pg, 132,876 Pn, 114,816 Sg, and 60,394 Sn arrivals, from a set of 30,458 jointly relocated seismic sources. In this work, we compared prerevision and postrevision TTs as a function of epicentral distance and concluded that the revised data set contains far fewer outliers and inconsistencies than the original data set. The revised TT data set may be used for seismic studies, such as TT tomography, attenuation tomography, and anisotropy studies.

58 GEOSCIENCES↗
DOE OSTI2024

Novel Microbial Routes to Synthesize Industrially Significant Precursor Compounds

Ethylene is the most widely employed organic precursor compound in industry. The potential to impact ethylene formation via recently discovered microbial processes is tenable using plentiful CO2 feedstocks. The overall long-term objective of this project was to develop an industrially compatible microbial process to synthesize ethylene in high yields. The key objective of this project was to fully define and initially characterized a recently discovered and genetically regulated anaerobic pathway to produce high levels of ethylene called the Dihydroxyacetone Phosphate - Ethylene Pathway in phototrophic bacteria. This was addressed through the following specific aims: 1. Fully probe the catalytic potential of all enzymes of the DHAP ethylene pathway and determine the regulatory mechanism of DHAP-ethylene pathway gene expression. 2. Discover effective and active ethylene enzymes encoded in cultured and uncultured organisms from anoxic environments. 3.Model the thermodynamics and kinetics of ethylene synthetic pathways to guide engineering efforts in integrating best performing DHAP-ethylene pathway enzymes into model bacteria chassis for enhance ethylene yields. Through this project we discovered the initially missing genetic and enzyme component of the DHAP-ethylene pathway that directly synthesized ethylene and other important industrial compounds like methane and ethane from specific substrates. We uncovered and partially characterized a nitrogenase-like reductase that functions in DHAP-ethylene pathway specifically and in methionine synthesis in general. This nitrogenase-like system is called the Methylthio-Alkane Reductase (MAR) for its ability to cleave volatile organic sulfur compounds into methanethiol (CH3-SH) for methionine synthesis and a hydrocarbon byproduct. Key to the DHAP-ethylene pathway, MAR is the essential enzyme that cleaves 2-methylthioethanol (CH3-S-CH2-CH2-OH) into ethylene. Coordinately, we uncovered that the MAR genes and genes associated with conversion of methanethiol (CH3-SH) to methionine are under genetic control of a LysR Type Transcriptional Regulator called SalR, whose activity is dependent upon the amount of sulfate available to the cell. When sulfate as the preferred sulfur source for cell growth drops below 200 micromolar, SalR become active for expressing the MAR and methionine biosynthesis genes to enable the cell to grow from volatile organic sulfur compounds and make ethylene. Metabolic thermos-kinetic modeling revealed that these MAR reactions for ethylene and other hydrocarbon production are highly thermodynamically favorable and are one of the largest driving forces for ethylene production by the DHAP-ethylene pathway for high ethylene yields. Modeling also indicated that a key aldolase and to a lesser extent an isomerase of the DHAP-ethylene pathway for production of the ethylene precursor, 2-methylthioethanol, also would increase ethylene yields. Through metagenomic mining and gene synthesis by the JGI DNA synthesis program, over 500 aldolase and isomerase homologs were synthesized and screened. From this, variants were uncovered with substantially higher activity that increased ethylene yields 5-fold via the aldolase reaction and 1.5-fold via the isomerase reaction. Each of these elements that increase ethylene production were integrated together via plasmid under appropriate gene promoter elements in the phototrophic bacterium, Rhodospirillum rubrum, resulting in at least 3 orders of magnitude increase in ethylene yield from carbon dioxide feedstock.

10 SYNTHETIC FUELS↗
NASA NTRS2000

The X-Ray Core of the Low-Luminosity Radio Galaxy 3C346 and ASCA Spectroscopy to Test BL LAC/Radio Galaxy Unification

Radio galaxies are relatively faint sources for Advanced Spacecraft for Cosmology Astrophysics (ASCA), and so in order to get the best possible results from the observations two things have been necessary, both of which delayed the fast preparation of papers. Firstly, the best possible data screening and background subtraction were necessary to improve the signal-to-noise, and all our several initial analysis trials were discarded in favor of using FTOOLS versions 4.1 and above. Secondly, we found that the ASCA spectra were statistically too poor to discriminate well between non-thermal and thermal models, never mind the mixture of the two which we expected on the basis of our ROSAT spatial separation of components in radio galaxies. This means that in each case we have needed to combine the ASCA spectroscopy with analysis of data from other X-ray or radio observations in order to exploit the ASCA data to the full. Our analysis for 3C 346 has yielded the cleanest final result. This powerful radio galaxy at a redshift of 0.161, lies in a poor cluster, which we have separated well from the dominant X-ray component of unresolved emission using a spatial analysis of archival ROSAT data. We were then able to fix the thermal component in our ASCA spectral analysis, and have found evidence that the unresolved emission varied by 32 +/- 13% over the 18 months between the ROSAT and ASCA observations. The unresolved X-ray emission does not suffer from intrinsic absorption, and we have related it to radio structures on both milliarcsecond scales and the arcsecond scales which Chandra can resolve. The source is a target of a Chandra AO2 proposal which we have recently submitted to follow up on our ASCA (and ROSAT) work. 3C 346's orientation to the line of sight is uncertain. However, the absence of X-ray absorption, and the radio/optical/X-ray colors, when combined with with previous radio evidence that the source is a foreshortened radio galaxy of the FRII class, suggest that the radio jets are seen at an angle to the line of sight of about 30 deg, intermediate between the radio-galaxy and quasar classes. The relatively hard ASCA response has allowed us to place an upper limit of 5.6 x 10(exp 43) ergs/ s on the 2-10 keV luminosity of any central X-ray component absorbed bN, gas which might be obscuring the broad-line emission region. Attached to this report is an almost final draft of a paper which we have prepared for submission to the Astrophysical Journal. Our combined ASCA and ROSAT results for NGC 6251 rule out our previously preferred flat-spectrum model and inverse-Compton interpretation for the source based on ROSAT data alone, but a softer X-ray spectrum and moderate absorption bring all the available data (including our early VLA HI measurements) into consistency, and we are reasonably confident that we understand the processes responsible for the X-ray emission. We have made some more sensitive HI absorption measurements which are currently being analyzed, and our plans are to publish our ASCA analysis in conjunction with the new HI results. The ASCA data for NGC 4261 have been difficult to interpret. A re-analysis of our ROSAT data with a wider range of physical parameters brings the ROSAT and ASCA results into reasonable agreement only if the emission from hot gas dominates more than suggested by our earlier work, which is itself unexpected since the radio core is bright and a large jet-related X-ray component would bring the source into agreement with results for others of its type. However, we have recently received our Chandra A01 data for this source, with the spatial resolution which allows us to separate thermal and non-thermal emission components. Our ASCA results will be re-interpreted once the analysis of our Chandra data is complete. The interpretation of the ASCA data for BL Lac object 3C 371 is ongoing, in conjunction with analysis of archival multifrequency data. Radio galaxies are complex in their X-ray properties, and hindsight has shown that the spatial resolution of ASCA is too poor for a reliable interpretation of the data without drawing on other observations. However, the ASCA spectra have made a useful contribution to the interpretation of these sources, and the groundwork is now there for more sensitive work using Chandra and XMM-Newton.

Worrall, Diana↗
NASA NTRS2020

Influence of Cloud, Fog, and High Relative Humidity during Pollution Transport Events in South Korea: Aerosol Properties and PM2.5 Variability

This investigation examines aerosol dynamics during major fine mode aerosol transboundary pollution events in South Korea primarily during the KORUS-AQ campaign from May 1 – June 10, 2016, particularly when cloud fraction was high and/or fog was present to quantify the change in aerosol characteristics due to near-cloud or fog interaction. We analyze the new AERONET Version 3 data that have significant changes to cloud screening algorithms, allowing many more fine-mode observations in the near vicinity of clouds or fog. Case studies for detailed investigation include May 25–26, 2016 when cloud fraction was high over much of the peninsula, associated with a weak frontal passage and advection of pollution from China. These cloud-influenced Chinese transport dates also had the highest aerosol optical depth (AOD), surface PM2.5 concentrations and fine mode particle sizes of the entire campaign. Another likewise cloud/high relative humidity (RH) case is June 9 and 10, 2016 when fog was present over the Yellow Sea that appears to have affected aerosol properties well downwind over the Korean peninsula. In comparison we also investigated aerosol properties on air stagnation days with very low cloud cover and relatively low RH (May 17 & 18, 2016), when local Korean emissions dominated. Aerosol volume size distributions show marked differences between the transport days (with high RH and cloud influences) and the local pollution stagnation days, with total column-integrated particle fine mode volume being an order of magnitude greater on the pollution transport dates. The PM2.5 over central Seoul were significantly greater than for coastal sites on the transboundary transport days yet not on stagnation days, suggesting addi-tional particle formation from gaseous urban emissions in cloud/fog droplets and/or in the high RH humidified aerosol environment. Many days had KORUS-AQ research aircraft flights that provided observations of aerosol absorption, particle chemistry and vertical profiles of extinction. AERONET retrievals and aircraft in situ mea-surements both showed high single scattering albedo (weak absorption) on the cloudy or cloud influenced days, plus aircraft profile in situ measurements showed large AOD enhancements (versus dried aerosol) at ambient relative humidity (RH) on the pollution transport days, consistent with the significantly larger fine mode particle radii and weak absorption.

Aerosol↗
DOE OSTI2023

Unifying principles for catalytic hydrotreating processes (Final Technical Report)

This project builds on the hypothesis that the hydrotreating processes for the removal of oxygen and sulfur are fundamentally similar at the atomic-scale and existing knowledge from the treatment of petroleum derived feedstock can be leveraged for the design of novel catalysts for the upgrade of bio-oil. We tested this hypothesis by comparing computed potential energy diagrams for hydrodesulfurization (HDS) of thiophene over MoS 2 with hydrodeoxygenation (HDO) of furan over MoO 3 and concluded that certain aspects, such as catalyst promotion with transition metals, are valid strategies for both reactions. On the other hand, we also noticed significant differences in the mechanism for hydrogen (H 2 ) activation, which requires sites with metallic character. While MoS 2 is known to have metallic edge states that can catalyze H 2 dissociation, this elementary step is prohibitively slow on defect-free oxides. Only in the presence of vacancies or by creating metal/oxide interfaces can efficient H 2 activation sites during HDO be formed. The need for bifunctional catalyst when it comes to efficient and selective HDO or dehydrogenation reactions was further corroborated in joint experimental and theoretical studies of the Guerbet reaction for the coupling of biomass derived oxygenates over PdCu alloys, nitrate reduction over In-promoted Pd nanoparticles, and ethylene dehydroaromatization over Ga-exchanged ZSM-5 zeolites. All of these catalytic systems have in common that catalytic sites with distinct functional requirements are needed to create a working catalyst. Detailed computational studies were carried out for HDO of m -cresol and phenol on Ru-modified TiO 2 surfaces, which allowed us to attribute catalytic activity to the metal/oxide interface. A surprising finding was that heterolytic cleavage of the H-H bond across the Ru/TiO 2 interface was critically important, despite lower barriers for homolytic H 2 activation on Ru metal. The explanation lies in the high barriers for hydrogen spillover from Ru to TiO 2 , which becomes unnecessary in the heterolytic activation pathway. Moreover, we also reported that proton transfer steps between metal and oxide sites are mediated by weakly adsorbed surface water. During attempts to develop and validate a kinetic Monte Carlo (kMC) model for HDO reactions at the Ru/TiO 2 interface, it became clear that lateral interactions are paramount to describe realistic surface chemistry and without these interactions, the reduction and hydroxylation behavior from our simulations was inconsistent with reported experiments. To assess the importance of lateral interactions in popular computational catalyst design strategies relying on the identification of reactivity descriptors, which can be used along with Brønsted–Evans–Polanyi (BEP) and scaling relations as input to a microkinetic model (MKM) to make predictions for activity or selectivity trends, we compared predicted trends with those obtained from descriptor-based kMC models. We critically evaluated the benefits of kMC over MKM in terms of trend predictions and computational cost when using only a small set of input parameters. After confirming that in the absence of lateral interactions the kMC and MKM approaches yield identical trends and mechanistic information, we observed substantial differences between the two kinetic models when lateral interactions were introduced. The mean-field implementation applies coverage corrections directly to the descriptors, causing an artificial overprediction of the activity of strongly binding metals. In contrast, the cluster expansion in kMC implementation can differentiate among the highly active metals but it is very sensitive to the set of included interaction parameters. Considering that computational screening relies on a minimal set of descriptors, for which MKM makes reasonable trend predictions at a ca. three orders of magnitude lower computational cost than kMC, we concluded that the MKM approach does provide an overall better entry point for computational catalyst design. Overall, this project has led to 11 peer-reviewed publications, and their scientific is impact is well illustrated by their combined 702 citations.

08 HYDROGEN↗
DOE OSTI2025

Results of a Geant4 benchmarking study for bio‐medical applications, performed with the G4‐Med system

Geant4, a Monte Carlo Simulation Toolkit extensively used in bio-medical physics, is in continuous evolution to include newest research findings to improve its accuracy and to respond to the evolving needs of a very diverse user community. In 2014, the G4-Med benchmarking system was born from the effort of the Geant4 Medical Simulation Benchmarking Group, to benchmark and monitor the evolution of Geant4 for medical physics applications. The G4-Med system was first described in our Medical Physics Special Report published in 2021. Results of the tests were reported for Geant4 10.5. Purpose In this work, we describe the evolution of the G4-Med benchmarking system. Methods The G4-Med benchmarking suite currently includes 23 tests, which benchmark Geant4 from the calculation of basic physical quantities to the simulation of more clinically relevant set-ups. New tests concern the benchmarking of Geant4-DNA physics and chemistry components for regression testing purposes, dosimetry for brachytherapy with a 125 I source, dosimetry for external x-ray and electron FLASH radiotherapy, experimental microdosimetry for proton therapy, and in vivo PET for carbon and oxygen beams. Regression testing has been performed between Geant4 10.5 and 11.1. Finally, a simple Geant4 simulation has been developed and used to compare Geant4 EM physics constructors and physics lists in terms of execution times. Results In summary, our EM tests show that the parameters of the multiple scattering in the Geant4 EM constructor G4EmStandardPhysics_option3 in Geant4 11.1, while improving the modeling of the electron backscattering in high atomic number targets, are not adequate for dosimetry for clinical x-ray and electron beams. Therefore, these parameters have been reverted back to those of Geant4 10.5 in Geant4 11.2.1. The x-ray radiotherapy test shows significant differences in the modeling of the bremsstrahlung process, especially between G4EmPenelopePhysics and the other constructors under study (G4EmLivermorePhysics, G4EmStandardPhysics_option3, and G4EmStandardPhysics_option4). These differences will be studied in an in-depth investigation within our Group. Improvement in Geant4 11.1 has been observed for the modeling of the proton and carbon ion Bragg peak with energies of clinical interest, thanks to the adoption of ICRU90 to calculate the low energy proton stopping powers in water and of the Linhard–Sorensen ion model, available in Geant4 since version 11.0. Nuclear fragmentation tests of interest for carbon ion therapy show differences between Geant4 10.5 and 11.1 in terms of fragment yields. In particular, a higher production of boron fragments is observed with Geant4 11.1, leading to a better agreement with reference data for this fragment. Conclusions Based on the overall results of our tests, we recommend to use G4EmStandardPhysics_option4 as EM constructor and QGSP_BIC_HP with G4EmStandardPhysics_option4, for hadrontherapy applications. The Geant4-DNA physics lists report differences in modeling electron interactions in water, however, the tests have a pure regression testing purpose so no recommendation can be formulated.

62 RADIOLOGY AND NUCLEAR MEDICINE↗