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DOE OSTI2025

Elucidating the geometric and electronic structure of a fully sulfided analog of an Anderson polyoxomolybdate cluster

The catalytic activity of transition metal sulfide (TMS) clusters in small molecule activation, redox transformations, and charge transfer has inspired the design of novel TMS-based materials for energy-related catalysis and chemical applications. Polyoxometalates (POMs), known for their structural diversity, can in principle be transformed into TMS clusters; however, fully sulfided analogs are rarely isolated, likely due to the strong tendency of uncapped TMS clusters to agglomerate. Here, we report the geometric and electronic structure of a capping ligand-free fully sulfided analog of heptamolybdate Anderson POM [Mo VI 7 O 24 ] 6− , synthesized through the sulfidation of a nanoconfined POM secured within a porous Zr-metal organic framework (NU-1000). A combined computational and experimental analysis indicates that the sulfided counterpart of the Anderson POM is geometrically and electronically more sophisticated than the parent POM. Comparison of experimental pair distribution function (PDF) data with computational simulations confirms that, unlike the oxygen-only [Mo VI 7 O 24 ] 6− cluster, the [Mo IV 7 (μ 3 -S) 6 (μ 2 -SH) 6 (S 2 ) 6 ] 2− polythiometalate (PTM) exhibits diverse sulfur anions (S 2− , HS − , S 2 2− ). DFT calculations indicate that H 2 S acts as a reducing agent, and together with terminal disulfide (S 2 2− ) ligands in the PTM structure, facilitates the complete reduction of all seven Mo VI centers in the parent POM to Mo IV . These findings are supported by X-ray photoelectron spectroscopy (XPS), which confirms exclusive Mo IV , and elemental analysis, which shows quantitative sulfur incorporation. Difference envelope density (DED) mapping further reveals that the PTM clusters are spatially confined within the MOF pores, preventing agglomeration and preserving molecular integrity.

Rabbani, S. M. Gulam [The Ohio State University, C↗

DOE OSTI2015

SU-E-T-138: Automated Chart Review Module Including Cross-Vendor Data Transfer Verification Developed for IHE-RO Initiative

Purpose: To follow the Integrating Healthcare Enterprise - Radiation Oncology (IHE-RO) initiative of proper cross-vendor technology integration, an automated chart checker (ACC) was developed. ACC compares extracted data from an approved patient plan in the Eclipse treatment planning system (TPS) against data existing in the Mosaiq treatment management system (TMS). ACC automatically analyzes these parameters using built-in quality checklists to provide further aid in chart review. Methods: Eclipse TPS data are obtained using Eclipse scripting API (ESAPI) while Mosaiq TMS data are obtained from a radiotherapy-treatment-planning (RTP) file. Using this information, ACC identifies TPS-TMS discrepancies in 18 primary beam parameters including MU, energy, jaw positions, gantry angle, table angle, accessories, and bolus for up to 31 beams. Next, approximately 40 items from traditional quality checklists are evaluated such as prescription consistency, DRR graticule placement, plan approval status, global max dose, and dose tracking coefficients. Parameters were artificially modified to determine if ACC would detect an error in data transfer and to test each component of quality checklists. Results: Using ESAPI scripting and RTP file-processing, ACC was able to properly aggregate data from TPS and TMS for up to 31 beams. Errors were artificially introduced into each plan parameter, and ACC was able to successfully detect all of them within seconds. Next, ACC was able to successfully detect mistakes in the chart by identifying deviations with its quality checklists, within seconds. Conclusion: ACC effectively addresses the potential issue of faulty cross-vendor data transfer, as described by IHE-RO. In addition, ACC was also able to detect deviations from its built-in quality checklists. ACC is already an invaluable tool for efficient and standardized chart review and will continue to improve as its incorporated checklists become more comprehensive.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1971

Mass spectrometry in structural and stereochemical problems. CXCIX.

Electron-impact induced fragmentations of o-, m-, and p-hydroxyalkylphenones and their trimethylsilyl (TMS) ethers are studied by means of high-resolution mass spectrometry, metastable defocusing, and deuterium labeling of the TMS ether derivatives. A markedly increased methyl radical loss from the o-TMS ether is attributed to a proximity effect. Minor fragmentation was observed with m- and p-isomers. Significantly intense doubly-charged ions were formed from ketonic cleavage and by the loss of a TMS methyl radical. The sequence of fragmentation was found to depend on the size of the alkyl group attached to the ketone carbonyl.

Smith, G. G.↗

NASA NTRS1982

Teleoperator maneuvering system

The Teleoperator Maneuvering System (TMS) is a Shuttle launched, free-flying, remotely controlled reusable propulsive stage capable of performing spacecraft and payload placement services, retrieval functions, assembly/servicing support for large space systems, dexterous manipulator operations for planned or contingency satellite servicing, satellite viewing, and subsatellite science support. The basic TMS segments, subsystems and performance are described, beginning with the criteria and requirements derived from mission models. Examples of TMS benefits to the STS and user communities are demonstrated. TMS applications such as support and servicing of Space Station, materials processing and subsatellite missions are presented.

Turner, J. R.↗

NASA NTRS1982

The Use of Principal Components for Creating Improved Imagery for Geometric Control Point Selection

A directed principal component (PC) analysis and its transformation was applied to 7-channel thematic mapper simulator (TMS) data and 4-channel LANDSAT multispectral scanner system (MSS) data collected over the city of Lancaster, Pennsylvania, to create improved imagery for geometric control point selection for image to image registration. Nineteen temporally stable geometric control points, such as road interactions and bridges, were selected for a 236 sq km area. The control points were visible on both the TMS and MSS imagery. On the first attempt the corresponding image control points were selected on both data sets without using the principal components transformation. Many of the road intersection locations were visible but the actual road crossings could not be distinguished. As a result, mensuration errors using raw data exceeded the equivalent of two (79 x 79 m) pixels. The application of a guided principal components transformation yielded TMS and MSS single band images showing improved detail in the scene's urban and residential infrastructure. The PC transformed data sets were then utilized for the reselection of geometric control points. By shown greater detail, control points on both the TMS and MSS imagery could be located with greater precision using the PC transformed data.

Imhoff, M. L.↗

NASA NTRS1993

AVIRIS and TIMS data processing and distribution at the land processes distributed active archive center

The U.S. Government has initiated the Global Change Research program, a systematic study of the Earth as a complete system. NASA's contribution of the Global Change Research Program is the Earth Observing System (EOS), a series of orbital sensor platforms and an associated data processing and distribution system. The EOS Data and Information System (EOSDIS) is the archiving, production, and distribution system for data collected by the EOS space segment and uses a multilayer architecture for processing, archiving, and distributing EOS data. The first layer consists of the spacecraft ground stations and processing facilities that receive the raw data from the orbiting platforms and then separate the data by individual sensors. The second layer consists of Distributed Active Archive Centers (DAAC) that process, distribute, and archive the sensor data. The third layer consists of a user science processing network. The EOSDIS is being developed in a phased implementation. The initial phase, Version 0, is a prototype of the operational system. Version 0 activities are based upon existing systems and are designed to provide an EOSDIS-like capability for information management and distribution. An important science support task is the creation of simulated data sets for EOS instruments from precursor aircraft or satellite data. The Land Processes DAAC, at the EROS Data Center (EDC), is responsible for archiving and processing EOS precursor data from airborne instruments such as the Thermal Infrared Multispectral Scanner (TIMS), the Thematic Mapper Simulator (TMS), and Airborne Visible and Infrared Imaging Spectrometer (AVIRIS). AVIRIS, TIMS, and TMS are flown by the NASA-Ames Research Center ARC) on an ER-2. The ER-2 flies at 65000 feet and can carry up to three sensors simultaneously. Most jointly collected data sets are somewhat boresighted and roughly registered. The instrument data are being used to construct data sets that simulate the spectral and spatial characteristics of the Advanced Spaceborne Thermal Emission and Reflection Radiometer (ASTER) instrument scheduled to be flown on the first EOS-AM spacecraft. The ASTER is designed to acquire 14 channels of land science data in the visible and near-IR (VNIR), shortwave-IR (SWIR), and thermal-IR (TIR) regions from 0.52 micron to 11.65 micron at high spatial resolutions of 15 m to 90 m. Stereo data will also be acquired in the VNIR region in a single band. The AVIRIS and TMS cover the ASTER VNIR and SWIR bands, and the TIMS covers the TIR bands. Simulated ASTER data sets have been generated over Death Valley, California, Cuprite, Nevada, and the Drum Mountains, Utah using a combination of AVIRIS, TIMS, amd TMS data, and existing digital elevation models (DEM) for the topographic information.

Mah, G. R.↗

NASA NTRS2012

Modifications Of Discrete Ordinate Method For Computations With High Scattering Anisotropy: Comparative Analysis

A numerical accuracy analysis of the radiative transfer equation (RTE) solution based on separation of the diffuse light field into anisotropic and smooth parts is presented. The analysis uses three different algorithms based on the discrete ordinate method (DOM). Two methods, DOMAS and DOM2+, that do not use the truncation of the phase function, are compared against the TMS-method. DOMAS and DOM2+ use the Small-Angle Modification of RTE and the single scattering term, respectively, as an anisotropic part. The TMS method uses Delta-M method for truncation of the phase function along with the single scattering correction. For reference, a standard discrete ordinate method, DOM, is also included in analysis. The obtained results for cases with high scattering anisotropy show that at low number of streams (16, 32) only DOMAS provides an accurate solution in the aureole area. Outside of the aureole, the convergence and accuracy of DOMAS, and TMS is found to be approximately similar: DOMAS was found more accurate in cases with coarse aerosol and liquid water cloud models, except low optical depth, while the TMS showed better results in case of ice cloud.

Korkin, Sergey V.↗

NASA NTRS2020

Electrical Cable Design for Urban Air Mobility Aircraft

Urban Air Mobility (UAM) describes a new type of aviation focused on efficient flight within urban areas for moving people and goods. There are many different configurations of UAM vehicles, but they generally use an electric motor driving a propeller or ducted fan powered by batteries or a hybrid electric power generation system. Transmission cables are used to move energy from the storage or generation system to the electric motors. Though terrestrial power transmission cables are well established technology, aviation applications bring a whole host of new design challenges that are not typical considerations in terrestrial applications. Aircraft power transmission cable designs must compromise between resistance-per-length, weight-per-length, volume constraints, and other essential qualities. In this paper we use a multidisciplinary design optimization to explore the sensitivity of these qualities to a representative tiltwing turboelectric UAM aircraft concept. This is performed by coupling propulsion and thermal models for a given mission criteria. Results presented indicate that decreasing cable weight at the expense of increasing cable volume or cooling demand is effective at minimizing maximum takeoff weight (MTO). These findings indicate that subsystem designers should update their modeling approach in order to contribute to system-level optimality for highly-coupled novel aircraft. Mobility (UAM) vehicles have the potential to change urban and intra-urban transport in new and interesting ways. In a series of two papers Johnson et al.1 and Silva et al.2 presented four reference vehicle configurations that could service different niches in the UAM aviation category. Of those, this paper focuses on the Vertical Take-off and Landing (VTOL) tiltwing configuration shown in Figure 1. This configuration uses a turboelectric power system, feeding power from a turbo-generator through a system of transmission cables to four motors spinning large propellers on the wings. Previous work on electric cable subsystems leaves much yet to be explored, especially in the realm of subsystem coupling. Several aircraft optimization studies1, 3, 4 only considered aircraft electrical cable weight and ignored thermal effects. Electric and hybrid-electric aircraft studies by Mueller et al.5 and Hoelzen et al.6 selected a cable material but did not investigate alternative materials. Advanced cable materials have been examined by a number of authors: Alvarenga7 examined carbon nanotube (CNT) conductors for low-power applications. De Groh8, 9 examined CNT conductors for motor winding applications. Behabtu et al.,10 and Zhao et al.11 examined CNT conductors for a general applications. There were some studies that examined the thermal effects of cables but they did not allow the cable material to change; El-Kady12 optimized ground-cable insulation and cooling subject constraints. Vratny13 selected cable material based on vehicle power demand, and required resulting cable heat to be dissipated by the Thermal Management System (TMS). None of these previous studies allowed for the selection of the cable material based on a system level optimization goal. Instead, they focused on sub-system optimality such as minimum weight, which comes at the expense of incurring additional costs for other subsystems. Dama14 selected overhead transmission line materials using a weighting function and thermal constraints. However, that work was not coupled with any aircraft subsystems like a TMS. The traditional aircraft design approach, which relies on assembling groups of optimal subsystems, breaks down when considering novel aircraft concepts like the tiltwing vehicle. In a large part, this is because novel concepts have a much higher degree of interaction or coupling between subsystems. For example, when a cable creates heat, this heat needs to be dissipated by the TMS, which needs power supplied by the turbine, and delivering the power creates more heat. The cable, the TMS, and the turbine are all coupled. A change to one subsystem will affect all the other subsystems, much to the consternation of subsystem design experts. Multidisciplinary optimization is the design approach that can address these challenges. However, to fully take advantage of this, we must change the way we think about subsystem design. Specifically, we must move away from point design, and focus on creating solution spaces. The work presented in this paper uses the multidisciplinary optimization approach with aircraft level models to study the system-level sensitivity of cable traits: weight-per-length and resistance-per-length. Additionally, we examined the effects of vehicle imposed volume constraints on these traits. This is useful for three purposes: (1) to demonstrate a framework that can perform a coupled analysis between the aircraft thermal and propulsion systems, (2) to provide a method by which future cable designs can be evaluated against each other given a system-level design goal, (3) to provide insight into what cable properties may be promising for future research. This last element is explored given the caveat that the models contained in this analysis do not represent high-fidelity systems. Thus, while we can demonstrate coupling in between systems, the exact system-level sensitivity to a given parameter may change if a subsystem model or the assumptions governing that model change. The organization of this paper is as follows, in Sec II we outline a method to combine the VTOL vehicle design and cable information in order to produce cables sensitivity studies. Results analysis and discussion are contained in Sec III. Conclusions are presented in Sec IV.

Aretskin-Hariton, Eliot D.↗

NASA NTRS2022

Precipitation Estimation From the NASA TROPICS Mission: Initial Retrievals and Validation

This paper describes the initial results of precipitation estimates from the Time-Resolved Observations of Precipitation structure and storm Intensity with a Constellation of Smallsats (TROPICS) Millimeter-wave Sounder (TMS) using the Precipitation Retrieval and Profiling Scheme (PRPS). The TROPICS mission consists of a Pathfinder cubesat and a constellation of six cubesats, providing a low-cost solution to the frequent sampling of precipitation systems across the Tropics. The TMS instrument is a 12-channel cross-track scanning radiometer operating at frequencies from 91.655 to 204.8 GHz, providing similar resolutions to current passive microwave sounding instruments. These retrievals showcases the potential of the TMS instrument for precipitation retrievals. The PRPS has been modified for use with the TMS using a database based upon observations from current sounding sensors. The results shown here represent the initial post-launch version of the retrieval scheme, as analyzed for the Pathfinder cubesat launched on June 30, 2021. In terms of monthly precipitation estimates the results fall within the mission specifications and are similar in performance t

Chris Kidd↗

DOE OSTI2019

Statistical analyses of reservoir and fracturing parameters for a multifractured shale oil reservoir in Mississippi

The use of multifractured horizontal wells has improved the efficiency of hydrocarbon extraction from shale gas and oil plays. It is highly desirable to estimate the characteristics of the reservoir and well fracturing through production data analysis. Production rate transient data from 16 wells in the Mississippi sections were analyzed to estimate local reservoir permeability and hydraulic fracture parameters. Key factors affecting well productivity have been identified for optimizing future well completion. Based on the theory of distance of investigation during transient linear flow, the reservoir matrix permeability of TMS was estimated to be between 53 nd and 210 nd, averaging at 116 nd. The matrix permeability follows the lognormal distribution and is considered homogeneous according to the coefficient of variation. The fracture half-length was estimated using the matrix permeability data from the rate transient analysis. The fracture half-length was found to have a mean value of 234 ft with a standard deviation of 66 ft in a normal distribution. The fracture conductivity was back-calculated by matching pseudosteady production rate data to Guo et al's (SPE Reserve Eval Eng.12, 2009, 879) productivity model for boundary-dominated flow. The fracture conductivity was estimated to range from 0.4 md-ft to 3.2 md-ft, averaging at 1.4 md-ft. Based on Guo et al's (SPE Reserve Eval Eng.12, 2009, 879) well productivity model applied to TMS condition, well productivity can be improved significantly by increasing fracture length and conductivity. Future TMS wells should be completed with conductivity values of greater than 10 md-ft.

04 OIL SHALES AND TAR SANDS↗

DOE OSTI2022

Probing Distinctive Redox Mechanism in Ni-Rich Cathode Via Real-Time Quick X-Ray Absorption Spectroscopy

X-ray radiation damage on the measuring system has been a critical issue regularly for a long-time exposure to X-ray beam during the in operando characterizations, which is particularly severe when the applied X-ray energy is near the absorption edges (M, L, K, etc.) of the interest element. Here, to minimize the negative effects raised by beam radiation, we employ quick X-ray absorption spectroscopy (QXAS) to study the electrochemical reaction mechanism of a Ni-rich layered structure cathode for lithium-ion batteries. With the advanced QXAS technique, the electronic structure and local coordination environment of the transition metals (TMs) are monitored in-operando with limited radiation damage. Compared to the conventional step-mode X-ray absorption spectroscopy, the QXAS can provide more reliable oxidation state change and more detailed local structure evolutions surrounding TMs (Ni and Co) in Ni-rich layered oxides. By leveraging these advantages of QXAS, we demonstrated that the Ni dominates the electrochemical process with the Co being almost electrochemically inactive. Reversible Ni ions movement between TMs sites and Li sites is also revealed by the time-resolved QXAS technique.

25 ENERGY STORAGE↗

DOE OSTI2019

Magnesium Technology 2019

Joshi, Vineet V.↗

DOE OSTI2020

Magnesium Technology 2020

Magnesium and its alloys are being investigated widely for applications that require extraordinarily high strength-to-weight ratio, vibration damping, electromagnetic shielding, reduction in carbon footprint, sustainability improvements, and low toxicity. In the past decade or so, this drive has led to increased adoption of magnesium and its alloys in everyday products and it is no longer regarded as an esoteric material. The overarching goal of its widespread adoption and replacement of conventional materials such as steel and aluminum alloys has been restricted because of the cost of the material, limited sources of primary material, alloying constraints, high chemical reactivity, and challenges associated with its plasticity. Researchers, scientists, engineers, and economists from industry, government agencies and laboratories, and academic institutions alike are actively developing roadmaps for next-generation products and addressing these challenges as quickly as possible through unique and innovative methods. The TMS Magnesium Committee has been actively involved in providing a platform to these entities for disseminating the latest information, developments, and cutting-edge research and development, and showcasing the latest research and development trends related to magnesium and its alloys through the Magnesium Technology Symposium, which takes place every year at the TMS Annual Meeting. This proceedings volume retains the essence of this longstanding tradition. The twenty-first volume in the series, Magnesium Technology 2020, is the proceedings of the Magnesium Technology Symposium held during the 149th TMS Annual Meeting & Exhibition in San Diego, CA, February 23–27, 2020. The volume captures commentaries and papers from 15 different countries. The papers have been categorized systematically based on topics pertaining to magnesium production, casting and solidification, thermomechanical processing, deformation mechanisms, modeling, corrosion, and applications. The symposium began with keynote sessions that featured several distinguished invited speakers from government organizations and academia, who provided their perspectives on the state of the art, goals, and opportunities in magnesium alloy research and development. Dr. Carlos Tomé from Los Alamos National Laboratory, U.S. Department of Energy, discussed 3D characterization of mechanical twins across grain boundaries. This was followed by a talk on hierarchically structured ultrafine-grained magnesium alloys by Dr. Rajiv Mishra from the University of North Texas, USA, who presented an example of using friction stir additive manufacturing for implementing such microstructures at a component level. Dr. Mark Horstemeyer from Liberty University, USA, presented an overview of fatigue modeling to capture the corrosion-fatigue behavior of magnesium alloys. The final talk in this session was presented by Dr. Bin Jiang from Chongqing University, China, who presented a novel extrusion approach for achieving high-strength magnesium alloy plates.

Jordon, J. Brian↗

DOE OSTI2025

Molecular level insight into non-bilayer structure formation in thylakoid membranes: a molecular dynamics study

In oxygenic photosynthetic organisms, the light reactions are performed by protein complexes embedded in the lipid bilayer of thylakoid membranes (TMs). The organization of the bulk lipid molecules into bilayer structures provide optimal conditions for the build-up of the proton motive force (pmf) and its utilization for ATP synthesis. However, the lipid composition of TMs is dominated by the non-bilayer lipid species monogalactosyl diacylglycerol (MGDG), and functional plant TMs, besides the bilayer, contain large amounts of non-bilayer lipid phases. Bulk lipids have been shown to be associated with lumenal, stromal-side and marginal-region proteins and proposed to play roles in the self-assembly and photoprotection of the photosynthetic machinery. Furthermore, it has recently been pointed out that the generation and utilization of pmf for ATP synthesis according to the ‘protet’ or protonic charge transfer model Kell (Biochim Biophys Acta Bioenerg 1865(4):149504, 2024), requires high MGDG content Garab (Physiol Plant 177(2):e70230, 2025). In this study, to gain better insight into the structural and functional roles of MGDG, we employed all atom and coarse-grained molecular dynamics simulations to explore how temperature, hydration levels and varying MGDG concentrations affect the structural and dynamic properties of bilayer membranes constituted of plant thylakoid lipids. Our findings reveal that MGDG promotes increased membrane fluidity and dynamic fluctuations in membrane thickness. MGDG-rich stacked bilayers spontaneously formed inverted hexagonal phases; these transitions were enhanced at low hydration levels and at elevated but physiologically relevant temperatures. It can thus be inferred that MGDG plays important roles in heat and drought stress mechanisms.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Hydrothermally robust Ti/SiO 2 epoxidation catalysts via surface modification with oligomeric PMHS

We investigate grafting of poly(methylhydrosiloxane) (PMHS) onto Ti/SiO 2 catalysts for improving their robustness to water, using olefin epoxidation catalysis with organic hydroperoxide as oxidant as a relevant probe reaction. Our approach involves triggering catalyst deactivation with added water in the reactants as a means to simulate catalyst deactivation, thereby causing grafted Ti-site aggregation. When using harsh aqueous Soxhlet extraction conditions as a trigger for this aggregation, significant differences are observed via diffuse-reflectance UV-Vis spectrscopy on samples before and after treatment, for Ti/SiO 2 catalysts containing grafted PMHS. Not only was there a lack of appearance of red-shifted bands in the UV-Vis spectrum following Soxhlet extraction, the batch catalytic activity for catalysts before and after PMHS grafting remained virtually unchanged. This was in stark contrast to an unmodified Ti/SiO 2 catalyst, which showed a more than 60% decrease in catalytic activity following Soxhlet extraction as a result of aggregation, as ascertained by red shifts in its UV-Vis spectrum after Soxhlet extraction. Similar red shifts were also observed for a hydrophobically modified TMS Ti/SiO 2 catalyst. However, when comparing these catalysts under more gentle olefin epoxidation catalysis conditions with added water in a flow reactor, it was more difficult to differentiate the TMS Ti/SiO2 and grafted PMHS catalysts. Both catalysts exhibited similar activity and selectivity after a prolonged time on stream, though the rate of initial deactivation in the latter was less pronounced. Altogether, our data demonstrate that grafted PMHS catalysts are positively differentiated from conventional catalysts based on either TMS surface modification or no surface modification, under conditions involving aggregation induced via extreme hydrothermal environmentst. Thus, we expect that PMHS grafting of Lewis acid catalysts can offer an alternative approach for endowing hydrolytic stability to such catalysts, as demonstrated here for Ti/SiO 2 epoxidation catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Metabolic activation of hepatotoxic drug (benzbromarone) induced mitochondrial membrane permeability transition

The risk of drug-induced liver injury (DILI) is of great concern to the pharmaceutical industry. It is well-known that metabolic activation of drugs to form toxic metabolites (TMs) is strongly associated with DILI onset. Drug-induced mitochondrial dysfunction is also strongly associated with increased risk of DILI. However, it is difficult to determine the target of TMs associated with exacerbation of DILI because of difficulties in identifying and purifying TMs. In this study, we propose a sequential in vitro assay system to assess TM formation and their ability to induce mitochondrial permeability transition (MPT) in a one-pot process. In this assay system, freshly-isolated rat liver mitochondria were incubated with reaction solutions of 44 test drugs preincubated with liver microsomes in the presence or absence of NADPH; then, NADPH-dependent MPT pore opening was assessed as mitochondrial swelling. In this assay system, several hepatotoxic drugs, including benzbromarone (BBR), significantly induced MPT in a NADPH-dependent manner. We investigated the rationality of using BBR as a model drug, since it showed the most prominent MPT in our assay system. Both the production of a candidate toxic metabolite of BBR (1′,6-(OH){sub 2} BBR) and NADPH-dependent MPT were inhibited by several cytochrome P450 (CYP) inhibitors (clotrimazole and SKF-525A, 100 μM). In summary, this assay system can be used to evaluate comprehensive metabolite-dependent MPT without identification or purification of metabolites. - Highlights: • We constructed a sequential assay system for toxic metabolite induced MPT in one pot. • 14 drugs (e.g. benzbromarone (BBR)) induced toxic metabolite dependent MPT. • Both the production of toxic metabolite and MPT could be inhibited by CYP inhibitors. • This system could evaluate the comprehensive MPT without purification of metabolites.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Voltage Control of Two-Magnon Scattering and Induced Anomalous Magnetoelectric Coupling in Ni–Zn Ferrite

Controlling spin dynamics through modulation of spin interactions in a fast, compact, and energy-efficient way is compelling for its abundant physical phenomena and great application potential in next-generation voltage controllable spintronic devices. In this work, we report electric field manipulation of spin dynamics-the two-magnon scattering (TMS) effect in Ni 0.5 Zn 0.5 Fe 2 O 4 (NZFO)/Pb(Mg 2/3 Nb 1/3 )-PbTiO 3 (PMN-PT) multiferroic heterostructures, which breaks the bottleneck of magnetostatic interaction-based magnetoelectric (ME) coupling in multiferroics. An alternative approach allowing spin-wave damping to be controlled by external electric field accompanied by a significant enhancement of the ME effect has been demonstrated. A two-way modulation of the TMS effect with a large magnetic anisotropy change up to 688 Oe has been obtained, referring to a 24 times ME effect enhancement at the TMS critical angle at room temperature. Furthermore, the anisotropic spin-freezing behaviors of NZFO were first determined via identifying the spatial magnetic anisotropy fluctuations. Finally, a large spin-freezing temperature change of 160 K induced by the external electric field was precisely determined by electron spin resonance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Metal-Coordinated Phthalocyanines as Platform Molecules for Understanding Isolated Metal Sites in the Electrochemical Reduction of CO 2

Single-atom catalysts (SACs) of non-precious transition metals (TMs) often show unique electrochemical performance, including the electrochemical carbon dioxide reduction reaction (CO 2 RR). However, the inhomogeneity in their structures makes it difficult to directly compare SACs of different TM for their CO 2 RR activity, selectivity, and reaction mechanisms. Here, the comparison of isolated TMs (Fe, Co, Ni, Cu, and Zn) is systematically investigated using a series of crystalline molecular catalysts, namely TM-coordinated phthalocyanines (TMPcs), to directly compare the intrinsic role of the TMs with identical local coordination environments on the CO 2 RR performance. The combined experimental measurements, in situ characterization, and density functional theory calculations of TM-Pc catalysts reveal a TM dependent CO 2 RR activity and selectivity, with the free energy difference of ΔG(*HOCO) - ΔG(*CO) being identified as a descriptor for predicting the CO 2 RR performance.

25 ENERGY STORAGE↗