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DOE OSTI2025

pH adjustment increases biofuel production from inhibitory switchgrass hydrolysates

Biofuels derived from renewable and sustainable lignocellulosic biomass, such as switchgrass, offer a promising means to limit greenhouse gas emissions. However, switchgrass grown under drought conditions contains high levels of chemical compounds that inhibit microbial conversion to biofuels. Fermentation of drought switchgrass hydrolysates by engineered Saccharomyces cerevisiae and Zymomonas mobilis results in lower ethanol production than does fermentation of hydrolyzed switchgrass from a typical rainfall year. Here, it is demonstrated that this inhibitory effect can be alleviated by altering the pH of drought switchgrass hydrolysates produced by two different pretreatment methods: Ammonia Fiber Expansion (AFEX) and Soaking in Aqueous Ammonia (SAA). Fermentation rates and biofuel production by Saccharomyces cerevisiae and Zymomonas mobilis were higher at pH 5.8 than at pH 5.0 from all feedstock years and following both pretreatment methods. SAA pretreatment of drought switchgrass furthermore enabled increased fermentation rates and biofuel titers compared to AFEX pretreatment. A synthetic mimic of switchgrass hydrolysate was developed and identified relief from pH-dependent inhibition by lignocellulose-derived inhibitors as the cause of increased biofuel production above a pH of 5.0. These results demonstrate that SAA pretreatment and pH adjustment can significantly improve fermentation and biofuel production from inhibitory feedstocks by industrial microorganisms.

09 BIOMASS FUELS↗

DOE OSTI2026

Low Temperature Oxygen Activation on the NiAg(100) Single-Atom Alloy Surface

Silver-catalyzed ethylene epoxidation remains the only industrially viable route for ethylene oxide (EO) production. However, this process requires chlorine and other promoters to achieve a high EO selectivity while still generating substantial CO 2 emissions. A recent theory-guided approach identified Ni, in single-atom alloy (SAA) form, as a new promoter of this reaction. Specifically, the addition of Ni to Ag nanoparticles supported on α-Al 2 O 3 at a highly diluted ratio (1 Ni per 200 Ag atoms) increased catalyst selectivity to EO by ∼25%, the same increase afforded by the ubiquitous industrial promoter chlorine. To better understand the effect of Ni, we investigated the interaction of O 2 with NiAg(100) SAA surfaces by using scanning tunneling microscopy (STM) and density functional theory (DFT). While only molecular O 2 was present when pure Ag(100) was exposed to O 2 at 78 K, a distinct NiO 2 species, indicative of O 2 dissociation at Ni atom sites, was identified on the NiAg(100) SAA under the same conditions. High-resolution STM imaging backed by DFT simulations elucidated the formation of an O−Ni−O species with the oxygen atoms in 4-fold hollow sites. These findings provide direct experimental evidence that Ni atoms are very effective at O 2 activation, even at cryogenic temperatures. This suggests that, in addition to the known role of Ni in stabilizing the unselective nucleophilic oxygen on Ag, it could also accelerate O 2 dissociation, which can be rate limiting.

Catalysts↗

DOE OSTI2026

Methanol Partial Oxidation on Cu(111) and PtCu(111) Single-Atom Alloy Surfaces: Effect of Surface Oxygen Coverage on Selectivity

The selective oxidation of methanol to formaldehyde on Cu surfaces is an important and well-studied reaction. However, a systematic analysis of product selectivity as a function of oxygen coverage on Cu(111) and Cu-based single-atom alloys (SAAs) has not been previously reported. In this work, we present a comprehensive investigation of deuterated methanol (CD 3 OH) partial oxidation on Cu(111) and 1% PtCu(111) SAA surfaces as a function of preadsorbed oxygen coverage. Temperature-programmed desorption (TPD) and X-ray photoelectron spectroscopy (XPS) reveal that isolated Pt atoms inhibit the initial surface oxidation of Cu(111) under low oxygen exposures. Despite this difference in oxidation kinetics, the product selectivity remains largely unaffected: on both Cu(111) and PtCu(111), formaldehyde (CD 2 O) is the predominant partial oxidation product over a broad range of oxygen coverages. The selectivity toward formaldehyde peaks at intermediate oxygen coverages (∼0.3 monolayers, ML), indicating the existence of an optimal oxygen loading for partial oxidation. Notably, the similar product selectivities on Cu(111) and PtCu(111) over a range of surface oxygen coverage indicate that Pt single atoms do not significantly alter the reaction pathway or shift the optimal oxygen coverage for formaldehyde formation. Control experiments confirm that Cu(111) is unreactive toward methanol in the absence of oxygen, while PtCu(111) surfaces produce a small amount of formaldehyde even when oxygen is not preadsorbed, indicating that isolated Pt atoms facilitate O−H activation at below 150 K, leading to H 2 desorption, followed by C−D activation at higher temperatures (∼350 K). Density functional theory (DFT)-based calculations show that Pt atoms increase the O 2 dissociation barrier relative to Cu(111), consistent with the observed inhibition of oxidation at low exposures. Overall, this work provides the first detailed selectivity map for methanol oxidation on oxidized Cu(111) and PtCu(111) SAA surfaces. By linking classical mechanistic insights such as methoxy- and formate-mediated pathways with single-atom alloy catalyst design, this work demonstrates that while Pt substitution modulates the oxidation kinetics and oxygen binding, the overall selectivity toward formaldehyde is governed primarily by oxygen coverage. These findings underscore the potential of isolated dopants to tune surface oxidation behavior without compromising the intrinsic partial oxidation selectivity of copper-based catalysts.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Periodic Trends in Adsorption Energies around Single-Atom Alloy Active Sites

Single-atom alloys (SAAs) make up a special class of alloy surface catalysts that offer well-defined, isolated active sites in a more inert metal host. The dopant sites are generally assumed to have little or no influence on the properties of the host metal, and transport of chemical reactants and products to and from the dopant sites is generally assumed to be facile. Here, by performing density functional theory calculations and surface science experiments, we identify a new physical effect on SAA surfaces, whereby adsorption is destabilized by ≤300 meV on host sites within the perimeter of the reactive dopant site. We identify periodic trends for this behavior and demonstrate a zone of exclusion around the reactive sites for a range of adsorbates and combinations of host and dopant metals. Experiments confirm an increased barrier for diffusion of CO toward the dopant on a RhCu SAA. Furthermore, this effect offers new possibilities for understanding and designing active sites with tunable energetic landscapes surrounding them.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Selectively Reducing Nitrate into NH 3 in Neutral Media by PdCu Single-Atom Alloy Electrocatalysis

Electrocatalytic nitrate reduction reaction (NO 3 – RR) technology provides a promising solution to recover the nitrate nutrition from wastewater through catalyzing nitrate reduction into value-added NH 3 . However, the selectivity and efficiency of electrocatalysts are frustrated due to the imbalance of *H adsorption (for NO 3 hydrogenation) and unavoidable adjacent *H self-coupling on active sites, resulting in competitive hydrogen evolution reaction (HER). Here, we report a PdCu single-atom alloy (SAA) catalyst that allows isolated Pd sites to produce *H for the hydrogenation process of *NO 3 on neighboring Cu sites, which can restrain the *H self-coupling through extending the distance between two *H and thus effectively suppress competitive HER. Consequently, the PdCu SAA catalyst exhibits an ultrahigh NH 3 Faraday efficiency (FE) of 97.1% with a yield of 15.4 μmol cm –2 h –1 from the electrocatalytic NO 3 – RR in the neutral electrolyte, outperforming most of the reported catalysts. In conclusion, single-crystal experiments and theoretical calculations further prove that the introduction of atomic Pd on the Cu (100) surface could serve as the main active site and greatly decrease the energy barrier of the rate-determining step (RDS) on Cu from ΔG = 0.39 eV (*NOO → *NOOH) to ΔG = 0.10 eV of *NOH → *NHOH on PdCu SAA.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

A multifunctional copper single-atom electrocatalyst aerogel for smart sensing and producing ammonia from nitrate

Despite modern chemistry’s success in providing affordable fertilizers for feeding the population and supporting the ammonia industry, ineffective nitrogen management has led to pollution of water resources and air, contributing to climate change. Here, we report a multifunctional copper single-atom electrocatalyst-based aerogel (Cu SAA) that integrates the multiscale structure of coordinated single-atomic sites and 3D channel frameworks. The Cu SAA demonstrates an impressive faradaic efficiency of 87% for NH 3 synthesis, as well as remarkable sensing performance with detection limits of 0.15 ppm for NO 3 − and 1.19 ppm for NH 4 + . These multifunctional features enable precise control and conversion of nitrate to ammonia in the catalytic process, facilitating accurate regulation of the ammonium and nitrate ratios in fertilizers. We thus designed the Cu SAA into a smart and sustainable fertilizing system (SSFS), a prototype device for on-site automatic recycling of nutrients with precisely controlled nitrate/ammonium concentrations. The SSFS represents a forward step toward sustainable nutrient/waste recycling, thus permitting efficient nitrogen utilization of crops and mitigating pollutant emissions. This contribution exemplifies how electrocatalysis and nanotechnology can be potentially leveraged to enable sustainable agriculture.

Science & Technology - Other Topics↗

DOE OSTI2021

Evaluation of Data Catalog Software for Hanford Site Environmental Datasets

Environmental information and data underpin achievement of the U.S. Department of Energy (DOE) Office of Environmental Management (EM) mission at the Hanford Site. The Hanford Environmental Data Management (HEDM) Program is the DOE Richland Operations Office (RL) approach to develop and implement a formal program for managing environmental data and the associated records, materials, and systems at the Hanford Site. The current project, contract, organization, and contractor-specific efforts at managing environmental data sets are insufficient to provide orderly, long-term, site-wide access. A vital element to be created within the HEDM program plan is a catalog of data sources, called the Hanford Environmental Information and Data Index (HEIDI), that will enable long-term access and retrievability for the multiple independent sources of data that might otherwise be difficult to discover. This report compares leading open source and commercial data catalog platforms using criteria to assess the functionality needed to develop the HEIDI catalog of Hanford data sources that connects and exchanges data with established Hanford Local Area Network (HLAN) enterprise information technology systems. Proprietary platforms evaluated included ArcGIS Enterprise Sites, Junar, OpenDataSoft, and Socrata, and non-proprietary platforms included Energy Data eXchange (EDX), Comprehensive Knowledge Archive Network (CKAN), and DKAN (a Drupal-based open data portal based on CKAN). Capabilities supporting data discoverability, retrieval, and archival, as well as metadata standard requirements and integration into the HLAN were rated as either failing to meet requirements (F), meeting requirements (M), or exceeding requirements by delivering additional desired features (E). The lowest rating for any capability area was assigned as the overall rating for the platform. These findings enable DOE-RL and the contractors implementing the HEDM plan to focus on candidate tools likely to meet the requirements for implementing HEIDI. All of the platforms receiving an overall rating of ‘F’ were unable to be deployed on Hanford infrastructure or within dedicated cloud resources. A propriety software-as-a-service (SaaS) model of delivering a data catalog (e.g., found in software such as Junar and OpenDataSoft) favors consistency across customers at the expense of customization and configurable roles that are needed for Hanford work. Hosting data on a shared commercial platform places limits on dataset size (maximum of 240 Mb for OpenDataSoft), a significant limitation for HEIDI implementation. EDX, a government data catalog based on CKAN, received the ‘F’ rating due to an inability to incorporate authentication from HLAN into the system. Among platforms rated ‘M’ or ‘E’, only the Socrata platform had a SaaS delivery model. In contrast to other SaaS platforms, Socrata provided custom roles and gateways that allow local datasets to be incorporated into an online catalog. Socrata also complies with the Federal Risk and Authorization Management Program, a significant benefit for cloud-based management of Hanford data. The other platforms rated ‘M’ or ‘E’, ArcGIS Enterprise Sites, CKAN, and DKAN, provide fully self-hosted options, allowing for greater control and flexibility with the HEIDI catalog. These widely used tools have supportive communities of practice, extensive customization options, and demonstrated deployments that provide evidence that they can meet requirements, often deliver additional desired features, and work well with federal government systems. Completely customized alternatives built on a collection of applications were not evaluated because achieving similar performance to CKAN or DKAN requires substantial resources, especially in the absence of the active communities that have grown to support these tools. ArcGIS Enterprise Sites, Socrata, CKAN, and DKAN were evaluated as strong candidates for successful implementation with HEIDI.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1975

Monte Carlo simulation of astronaut light flash observations on Apollo and Skylab missions

Monte Carlo calculations are performed to study the relation between cosmic ray nuclei and visual flashes observed by astronauts, in space. A satisfactory overall fit to all available data excluding the Skylab observations in the South Atlantic Anomaly (SAA) has been achieved by varying three visual system parameters: effective retinal thickness, minimum projected track length inside retina and minimum energy loss rate. All light flash data from space excluding the SAA observations can be understood fully upon the basis of the primary cosmic ray charge and energy spectra together with the fitted values of the three visual system parameters. Monte Carlo simulations of the SAA observations suggest the existence of a previously unobserved multiply-charged component of the inner radiation belt.

Osborne, W. Z.↗

NASA NTRS1984

Hot melt adhesive pad surface attachment assembly concept for on-orbit operations

The use of a hot melt adhesive concept to develop a Surface Attachment Assembly (SAA) for on-orbit attachment and detachment operations for the Manned Maneuvering Unit (MMU) was investigated. The concept involved impregnation of the hot melt adhesive into a fiberglass covered pad which contained electrical heating and thermoelectric cooling devices. The polyamide hot melt adhesive selected can be repeatedly heated to its melting point in a vacuum and provide good adhesion to various surfaces, i.e., reusable surface insulation tiles, metals, and composites, when cooled. After a series of adhesive screening tests, Jet-Melt 3746 was selected from a group of commercially available thermoplastic adhesive candidates which met or exceeded many of the criteria established for the SAA system. The SAA system was designed and fabricted with the goal of proving the concept with a working model rather than attempting to optimize all facets of the system. This system evolved by investigating alternate attachment concepts, designing and fabricating electronic systems to heat and cool the adhesive, and then fabricating electronic systems to heat and cool the adhesive, and then fabricating and testing two prototype full-size units.

Progar, D. J.↗

NASA NTRS1992

Induced activation study of LDEF

Analysis of the induced radioactivity of LDEF is continuing with extraction of specific activities for various spacecraft materials. Data and results of activation measurements from eight national facilities are being collected for interpretation. The major activation mechanisms in LDEF components is the proton flux in the South Atlantic Anomaly (SAA) inner radiation belt. This flux is highly anisotropic, and exposes the west side of the spacecraft to higher radiation doses. The directionally dependent activation due to these protons has clearly been observed in the data from Al experiment tray clamps, steel trunnions, and is also indicated by the presence of a variety of radioisotopes in other materials. A secondary production mechanism, thermal neutron capture, was observed in two materials having large capture cross sections, Co and Ta. The neutrons could be thermalized in nearby low Z material, although this has yet to be verified. Specific activities are presented for a number of materials which show SAA effects and thermal neutron capture. Trends are examined in the measured results that show the effect of shielding and non-SAA related activation.

Harmon, B. A.↗

NASA NTRS1993

Induced activation study of LDEF

Analysis of the induced radioactivity of the Long Duration Exposure Facility (LDEF) is continuing with extraction of specific activities for various spacecraft materials. Data and results of activation measurements from eight facilities are being collected for interpretation at Eastern Kentucky University and NASA/Marshall Space Flight Center. The major activation mechanism in LDEF components is the proton flux in the South Atlantic Anomaly (SAA). This flux is highly anisotropic, and could be sampled by taking advantage of the gravity-gradient stabilization of the LDEF. The directionally-dependent activation due to these protons was clearly observed in the data from aluminum experiment tray clamps (reaction product Na-22), steel trunnions (reaction product Mn-54 and others) and is also indicated by the presence of a variety of nuclides in other materials. A secondary production mechanism, thermal neutron capture, was observed in cobalt, indium, and tantalum, which are known to have large capture cross sections. Experiments containing samples of these metals and significant amounts of thermalizing low atomic number (Z) material showed clear evidence of enhanced activation of Co-60, In-114m, and Ta-182. Other mechanisms which activate spacecraft material that are not as easily separable from SAA proton activation, such as galactic proton bombardment and secondary production by fast neutrons, are being investigated by comparison to radiation environmental calculations. Deviations from one-dimensional radiation models indicate that these mechanisms are more important at greater shielding depths. The current status of the induced radioactivity measurements as of mid-year 1992 are reviewed. Specific activities for a number of materials which show SAA effects and thermal neutron capture are presented. The results for consistency by combining data from the participating institutions is also examined.

Harmon, B. A.↗

NASA NTRS1994

Recent space shuttle observations of the South Atlantic anomaly and the radiation belt models

Active ingredients consisting of Tissue Equivalent Proportional Counter (TEPC) and a Proton and Heavy Ion Detector (PHIDE) have been carried on a number of Space Shuttle flights. These instruments have allowed us to map out parts of the South Atlantic Particle Anomaly (SAA) and to compare some of it's features with predictions of the AP-8 energetic proton flux models. We have observed that consistent with the generally observed westward drift of the surface features of the terrestial magnetic field of the SAA has moved west by about 6.9 degrees longitude between the epoch year 1970 of the AP-8 solar maximum model and the Space Shuttle observations made twenty years later. However, calculations indicate that except for relatively brief periods following very large magnetic storms the SAA seems to occupy the same position in L-space as in 1970. After the great storm of 24 March 1991 reconfiguration of the inner radiation belt and/or proton injection into the inner belt, a second energetic proton belt was observed to form at approximately equal to 2. As confirmed by a subsequent flight observations, this belt was shown to persist at least for six months. Our measurements also indicate an upward shift in the L location of the primary belt from L = 1.4 to L = 1.5. In addition we confirm through direct real time observations the existence and the approximate magnitude of the East-West effect. If the need exists for improved and updated radiation belt models in the Space Station era, these observations point out the specific features that should be considered and incorporated when this task is undertaken.

Konradi, A.↗

NASA NTRS2001

Twenty Years of Radiation Measurements in Low-Earth Orbit - What Have We Learned Space Radiation Environment?

The advent of the Space Shuttle program has made possible space radiation environment measurements spanning a wide range of altitudes and orbital inclinations over multiple solar cycles. These measurements range from routine integral dose measurements with thermoluminescent dosimeters to particle energy spectra measurements made with a charged particle telescope. This paper will review the new understanding about the space radiation environment gained from this diverse data set. Major findings from these measurements include: estimations of the westward drift rate of the South Atlantic Anomaly (SAA) of 0.28-0.49/y; evidence for a northward component to the SAA drift of 0.08-0.12/y; observation of the formation and decay of the pseudo-stable additional radiation belt following the Mar 1991 SPE and geomagnetic storm with an estimated decay e-folding time of 9-10 months; observation of a local geomagnetic east-west trapped proton exposure anisotropy with an estimated magnitude of 1.6-3.3; demonstration that the trapped proton exposure in low-Earth orbit (LEO) can be reasonably modeled as a power law function of atmospheric density in the SAA region, with best correlations obtained when the exospheric temperature saturates at 938-975 K; the actual solar cycle modulation of trapped proton exposure in LEO is less than predicted by the AP8 model; and the testing and validation of GCR flux models, radiation transport codes, and dynamic geomagnetic cutoff models. Long-term, time-resolved proportional counter measurements made aboard the Mir during the same period provides further demonstration of the solar cycle modulation of the trapped protons at low altitudes - the observed modulation is also well described as power law function of atmospheric density. These data and findings have helped to improve the overall accuracy of pre-mission crew exposure projections using various semi-empirical space environment models, radiation transport codes, and spacecraft radiation shielding models. During the rise phase of solar cycle 22 (1987-1991), the RMS error between preflight exposure projections and measured crew exposure was 73%. For the rise phase of cycle 23 (1997-2001), the preflight exposure projection RMS error has decreased to 23%. The launch and assembly of the Space Station has begun a new era of long-term LEO space environment monitoring. The radiation environment at the Space Station will be monitored with three external charged particle telescopes oriented in the velocity vector, anti-velocity vector, and zenith directions. Data from the telescopes will provide charge, mass, energy, and arrival direction for incident particles with energy to mass ratios of 13- 450 MeV/amu and Z of 1-24. The external environment data will be complimented by measurements from a portable charged particle telescope and proportional counter located inside the vehicle.

Golightly, Michael J.↗

NASA NTRS2011

Commercial Crew Development Program Overview

NASA's Commercial Crew Development Program is designed to stimulate efforts within the private sector that will aid in the development and demonstration of safe, reliable, and cost-effective space transportation capabilities. With the goal of delivery cargo and eventually crew to Low Earth Orbit (LEO) and the International Space Station (ISS) the program is designed to foster the development of new spacecraft and launch vehicles in the commercial sector. Through Space Act Agreements (SAAs) in 2011 NASA provided $50M of funding to four partners; Blue Origin, The Boeing Company, Sierra Nevada Corporation, and SpaceX. Additional, NASA has signed two unfunded SAAs with ATK and United Space Alliance. This paper will give a brief summary of these SAAs. Additionally, a brief overview will be provided of the released version of the Commercial Crew Development Program plans and requirements documents.

Russell, Richard W.↗

NASA NTRS2014

Exploration of the Trade Space Between Unmanned Aircraft Systems Descent Maneuver Performance and Sense-and-Avoid System Performance Requirements

A need exists to safely integrate Unmanned Aircraft Systems (UAS) into the United States' National Airspace System. Replacing manned aircraft's see-and-avoid capability in the absence of an onboard pilot is one of the key challenges associated with safe integration. Sense-and-avoid (SAA) systems will have to achieve yet-to-be-determined required separation distances for a wide range of encounters. They will also need to account for the maneuver performance of the UAS they are paired with. The work described in this paper is aimed at developing an understanding of the trade space between UAS maneuver performance and SAA system performance requirements, focusing on a descent avoidance maneuver. An assessment of current manned and unmanned aircraft performance was used to establish potential UAS performance test matrix bounds. Then, near-term UAS integration work was used to narrow down the scope. A simulator was developed with sufficient fidelity to assess SAA system performance requirements. The simulator generates closest-point-of-approach (CPA) data from the wide range of UAS performance models maneuvering against a single intruder with various encounter geometries. Initial attempts to model the results made it clear that developing maneuver performance groups is required. Discussion of the performance groups developed and how to know in which group an aircraft belongs for a given flight condition and encounter is included. The groups are airplane, flight condition, and encounter specific, rather than airplane-only specific. Results and methodology for developing UAS maneuver performance requirements are presented for a descent avoidance maneuver. Results for the descent maneuver indicate that a minimum specific excess power magnitude can assure a minimum CPA for a given time-to-go prediction. However, smaller amounts of specific excess power may achieve or exceed the same CPA if the UAS has sufficient speed to trade for altitude. The results of this study will support UAS maneuver performance requirements development for integrating UAS in the NAS. The methods described are being used to help RTCA Special Committee 228 develop requirements.

Jack, Devin P.↗

NASA NTRSDate not supplied

The Viability of See and Avoid for Urban Air Mobility Operations

Urban Air Mobility (UAM) is an emerging aviation concept that could supplement today’s ground and air transportation systems. For UAM, it is generally assumed that the private sector will manage separation and not rely on the Federal Aviation Administration air traffic control system. To date, discussions of initial operations focus on using the visual abilities of the pilot to “see and avoid” (SAA) other aircraft. Decades of research on SAA has demonstrated that it is inadequate for reliable detection of aircraft that might pose a collision risk. The literature on multi-object tracking is also reviewed for findings on how well humans can visually track objects. The research shows that humans have limited resources for tracking and that this may be affected by object characteristics and cognitive skills. The conclusion is that SAA is a risky method for avoiding midair collisions. It is recommended that flight deck displays and automated collision avoidance systems be implemented for all UAM aircraft at the outset of their introduction.

urban air mobility↗

NASA NTRSDate not supplied

The Viability of See-and-Avoid for Midair Collision Avoidance for UAM

urban air mobility↗

NASA NTRSDate not supplied

The Viability of See-and-Avoid for Midair Collision Avoidance for Urban Air Mobility (UAM)

urban air mobility↗