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DOE OSTI2021

Critical role of solvent-modulated hydrogen-binding strength in the catalytic hydrogenation of benzaldehyde on palladium

Protic and non-protic solvents influence the rate of benzaldehyde hydrogenation on Pd by one order of magnitude in the following sequence of increasing reactivity, dioxane < tetrahydrofuran < water < methanol. Despite these differences, the reaction pathway does not change; the majority of turnovers occurs via a Langmuir-Hinshelwood mechanism by stepwise addition of sorbed H to sorbed benzaldehyde, first to the carbonyl O and then to the C atom of the formyl group, forming benzyl alcohol. An analysis of the solvation energies shows that both ground and transition states are destabilized by the solvents compared to the same reaction at the gas-solid interface. The destabilization extent of the reacting organic substrates in both states are similar and, therefore, compensate each other, making the net kinetic effects inconsequential. In consequence, the marked reactivity differences arise solely from the differences in the surface stabilization of adsorbed hydrogen adatoms moderated by the four solvents-more weakly bound hydrogen adatoms, because of their solvation by solvent, exhibit higher rates of their hydrogenation reaction in kinetically relevant attack on the C atom.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Analysis and Overview of Hybrid Wired and Wireless Bi-Directional EV Charger Systems

Here, this paper analyzes and overviews hybrid wired and wireless bi-directional Electric Vehicle (EV) charging systems with a primary focus on resonant compensation methods that enable a unified power conversion architecture. Four compensation configurations based on series–series and LCC–LCC resonant networks are systematically evaluated for both wired transformer-based and wireless coupler-based operation. The analysis examines how coupling conditions, resonant component selection, and auxiliary compensation tuning influence voltage gain characteristics, resonant tank current magnitude and phase, and operating frequency requirements. Normalized frequency-domain results are presented to directly compare reactive current behavior and voltage regulation capability under wired and wireless operating conditions. A 60 kW bi-directional charger case study is used to demonstrate the feasibility of retaining a common hardware platform while accommodating distinct coupling scenarios through compensation tuning rather than structural modification. The presented results provide design-oriented insights into resonant network selection and compensation strategies for scalable and flexible hybrid EV charging systems.

Hybrid↗

DOE OSTI2024

2 H -Thiopyran-2-thione sulfine, a compound for converting H 2 S to HSOH/H 2 S 2 and increasing intracellular sulfane sulfur levels

Reactive sulfane sulfur species such as persulfides (RSSH) and H 2 S 2 are important redox regulators and closely linked to H 2 S signaling. However, the study of these species is still challenging due to their instability, high reactivity, and the lack of suitable donors to produce them. Herein we report a unique compound, 2H-thiopyran-2-thione sulfine (TTS), which can specifically convert H 2 S to HSOH, and then to H 2 S 2 in the presence of excess H 2 S. Meanwhile, the reaction product 2H-thiopyran-2-thione (TT) can be oxidized to reform TTS by biological oxidants. The reaction mechanism of TTS is studied experimentally and computationally. TTS can be conjugated to proteins to achieve specific delivery, and the combination of TTS and H 2 S leads to highly efficient protein persulfidation. When TTS is applied in conjunction with established H 2 S donors, the corresponding donors of H 2 S 2 (or its equivalents) are obtained. Cell-based studies reveal that TTS can effectively increase intracellular sulfane sulfur levels and compensate for certain aspects of sulfide:quinone oxidoreductase (SQR) deficiency. These properties make TTS a conceptually new strategy for the design of donors of reactive sulfane sulfur species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Doping Effects on Multivalence States, Electronic Structure, and Optical Band Gap in LaCrO 3 under Varied Atmospheres: An Integrated Experimental and Density Functional Theory Study

Doping effects on the valence state, electronic structure, and optical band and the effects on electrical conductivity were studied on the doped lanthanum chromite (LaCrO 3 ) system. The specific compositions studied were La 1–x Ca x CrO 3 (LCCx), La 1–x Sr x CrO 3 (LSCx), and La 0.8 Sr 0.2 Cr 1–x Mn x O 3 (LSCMx) (0.1 ≤ x ≤ 0.4). The powders were synthesized using a modified Pechini sol–gel method, and the ceramic samples were densified using a reactive sintering method resulting in densities >96% theoretical. X-ray photoelectron spectroscopy (XPS) was completed to characterize the defect states and cationic valence compensation as a result of divalent (Ca 2+ or Sr 2+ ) and trivalent (Mn 3+ ) substitutions. XPS was completed for samples tested in oxidizing and reducing atmospheres (up to 1500 °C), which provided insights into the oxidation state transitions induced by the Ca 2+ and Sr 2+ dopants. The work notably demonstrated, for the first time, the oxidation/reduction transitions of Cr 4+ to Cr 3+ in Sr 2+ /Mn 3+ co-doped samples under reducing atmospheres. Reflectance UV–vis spectrophotometry optical band gap measurements were also completed for the same materials; a decrease in the optical band gap (2.81–3.12 eV) was shown with increased substitution, suggesting electronic structure modifications in the LaCrO 3 perovskite. Density functional theory calculations validated experimental trends, predicting a diminishing band gap with a rising dopant concentration. The transition in Cr oxidation states was attributed to the presence of divalent/trivalent cations. These findings contribute some insights into methods to tune the LaCrO 3 electrical properties for various low- and high-temperature applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

The hydration, microstructure, and mechanical properties of vaterite calcined clay cement (VC 3 )

Limestone (calcite) calcined clay cement (LC 3 ) is a promising low-CO 2 binder, but the low activity of calcite cannot compensate the reduction in clinker factor, resulting in low one-day strength and limiting its broad applications. As recent carbon capture and utilization technologies allow scalable production of vaterite, a more reactive CaCO 3 polymorph, we overcome the challenge by introducing vaterite calcined clay cement (VC 3 ), inspired by the vaterite-calcite phase change. In the present study, VC 3 exhibits higher compressive strengths and faster hydration than LC 3 . Compared to hydrated LC 3 , hydrated VC 3 exhibits increased amount of hemi- and mono-carboaluminate formation and decreased amount of strätlingite formation. With gypsum adjustment, the 1-day strength of VC 3 is higher than that of pure cement reference. Finally, VC 3 , a low-CO 2 binder, presents great potential as a host of the metastable CaCO 3 for carbon storage and utilization and as an enabler of carbon capture at gigaton scales.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Characterization and molecular simulation of lignin in Cyrene pretreatment of switchgrass

Biomass-derived solvents have been proposed as a novel pathway in biorefining for the realization of biofuels and bioproducts derived from lignocellulosic biomass. Cyrene derived from cellulose has recently been shown to have a high potential as a green organic solvent for pretreating poplar biomass. However, due to its high dynamic viscosity nature, high Cyrene concentration could cause negative effects on the sugar release of the pretreated biomass as well as driving up the operational cost of the lignin recovery. In this study, we combine experimental and computational approaches to examine the impact of Cyrene pretreatment with reduced Cyrene concentration under mild conditions on switchgrass lignin. Our experimental studies indicated correlation between pretreatment condition and recovery and structure modification of lignin. Switchgrass lignin extracted by Cyrene pretreatment possessed high preservation of β-O-4 ether inter-unit linkage, which could provide versatility in the integration of downstream lignin valorization into the modern biorefinery industries. Molecular modeling examining the solvation of switchgrass lignin polymer and the disaggregation of low-molecular weight lignin aggregates under pretreatment conditions indicated that a preferential interaction exists between Cyrene and lignin, which likely drives lignin release, and that the disruption of inter-lignin contacts can be modulated as a non-monotonic function of Cyrene : water ratio. Further, while Cyrene–lignin interactions permit the solubilization of lignin, simulations with proxy reactive-species reveal that changes to the diffusion of these reactive proxies and their localization near linkage sites under Cyrene conditions may inhibit chemical processes. In conclusion, the results indicated that loss of pretreatment efficacy caused by low Cyrene concentration could be compensated by prolonged pretreatment time and high catalyst dosage.

09 BIOMASS FUELS↗

DOE OSTI2022

Reactivity Coefficient Measurements and Sensitivity Studies [Abstract]

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

The Interplay Between Ferroelectricity and Electrochemical Reactivity on the Surface of Binary Ferroelectric Al x B 1–x N

Polarization dynamics and domain structure evolution in ferroelectric Al 0.93 B 0.07 N are studied using piezoresponse force microscopy and spectroscopies in ambient and controlled atmosphere environments. The application of negative unipolar and bipolar first-order reverse curve (FORC) waveforms leads to a protrusion-like feature on the Al 0.93 B 0.07 N surface and a reduction of electromechanical response due to electrochemical reactivity. A surface change is also observed on the application of fast alternating current bias. At the same time, the application of positive biases does not lead to surface changes. Comparatively in a controlled glove box atmosphere, stable polarization patterns can be observed, with minuscule changes in surface morphology. This surface morphology change is not isolated to applying biases to free surface, a similar topographical change is also observed at the electrode edges when cycling a capacitor in an ambient environment. The study suggests that surface electrochemical reactivity may have a significant impact on the functionality of this material in the ambient environment. However, even in the controlled atmosphere, the participation of the surface ions in polarization switching phenomena and ionic compensation is possible.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Estimating source-sink distributions and fluxes of reactive nitrogen and sulfur within a mixed forest canopy

The vertical source-sink distribution of air pollutants within and above forested canopies is necessary for describing the biological, physical, and chemical processes influencing the soil-vegetation-atmosphere exchange. Here, this study implemented inverse modeling methods to estimate the source-sink and flux profiles of reactive nitrogen (N) and sulfur (S) compounds from measurements of the mean concentration profiles of ammonia (NH 3 ), nitric acid (HNO 3 ), sulfur dioxide (SO 2 ), and particulate ammonium (NH 4 + ), nitrate (NO 3 − ), and sulfate (SO 4 2− ) at a forest site in the southern Appalachian Mountains. Three inverse approaches utilizing different approximations to scalar transport within the canopy were developed and evaluated against sensible heat flux measurements. The Eulerian model (EUL), which incorporates vertical velocity skewness, performed well in reproducing the turbulent heat fluxes and was subsequently used to calculate the chemical source-sink and flux profiles. Above-canopy fluxes of NH 3 were downward, indicating that the forest was a net sink of NH 3 . The soil/litter layer was both a source and a sink for NH 3 but the exchange rate at the forest floor was small. Fluxes of HNO 3 , SO 2 , NO 3 − , NH 4 + , and SO 4 2- were uni-directional (deposition only) between the air and the canopy/ground and increased monotonically from the forest floor to the canopy top. Crown foliage dominated the uptake of reactive N and S during the growing season, accounting for 80–90% of the total canopy-scale flux. Fluxes and canopy-ground partitioning estimated using the resistance-based Surface Tiled Aerosol and Gas Exchange (STAGE) model were generally comparable to EUL. The comparison highlights the need for improved parameterizations of litter exchange and NH 3 compensation points in resistance models for forest ecosystems. The findings here benefit the application of critical loads in forest ecosystems and guide further development of resistance-based exchange models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

External Fast Electrically-Controlled Ferroelectric Tuners for SRF Cavities

Euclid Techlabs LLC, in collaboration with JLAB (R. Rimmer, C. Hovater) has been awarded the Phase I 2021 DOE SBIR DE-SC0021510 project to develop the first Fast Ferroelectric reactive tuner (FRT) for a SRF accelerator that is currently in operation – CEBAF at JLAB, and is studying the possibility of developing a tuner designs for various new applications: fast frequency switching, transient detuning, and microphonics compensation for the SRF accelerators.

43 PARTICLE ACCELERATORS↗

NASA NTRS2007

Thin, nearly wireless adaptive optical device

A thin, nearly wireless adaptive optical device capable of dynamically modulating the shape of a mirror in real time to compensate for atmospheric distortions and/or variations along an optical material is provided. The device includes an optical layer, a substrate, at least one electronic circuit layer with nearly wireless architecture, an array of actuators, power electronic switches, a reactive force element, and a digital controller. Actuators are aligned so that each axis of expansion and contraction intersects both substrate and reactive force element. Electronics layer with nearly wireless architecture, power electronic switches, and digital controller are provided within a thin-film substrate. The size and weight of the adaptive optical device is solely dominated by the size of the actuator elements rather than by the power distribution system.

Knowles, Gareth↗

NASA NTRS2008

Thin, nearly wireless adaptive optical device

Knowles, Gareth↗

NASA NTRS2009

Thin nearly wireless adaptive optical device

A thin nearly wireless adaptive optical device capable of dynamically modulating the shape of a mirror in real time to compensate for atmospheric distortions and/or variations along an optical material is provided. The device includes an optical layer, a substrate, at least one electronic circuit layer with nearly wireless architecture, an array of actuators, power electronic switches, a reactive force element, and a digital controller. Actuators are aligned so that each axis of expansion and contraction intersects both substrate and reactive force element. Electronics layer with nearly wireless architecture, power electronic switches, and digital controller are provided within a thin-film substrate. The size and weight of the adaptive optical device is solely dominated by the size of the actuator elements rather than by the power distribution system.

Knowles, Gareth J.↗

DOE OSTI2021

Validation of Jezebel Reactivity Coefficients and Sensitivity Analysis

Nuclear data validation is often performed today using criticality measurements. The gold standard for criticality measurements is the International Criticality Safety Benchmark Experiment Project (ICSBEP). The validation specifically focuses on the effective multiplication factor ($k_{eff}$). $K_{eff}$ is a relatively easy parameter to infer and has reduced uncertainty due to being at or above critical. However, while $k_{eff}$ is the most documented parameter and its uncertainties and sensitivities have been evaluated in great detail, it cannot be used as a standalone metric to determine inaccuracies in nuclear data (e.g., cross section data, PFNS, nu), which is based on theory, physics, and differential measurements. The Experiments Underpinned by Computational Learning for Improvements in nuclear Data (EUCLID) project aims to identify compensating errors in specific isotope nuclear data by optimally designing experiments that are, or are not sensitive to a suite of measurement parameters beyond $k_{eff}$. By identifying parameters that are sensitive to each other, oppositely sensitive, or have substantial magnitude differences in sensitivity, experiments can be designed to constrain questionable nuclear data. One sensitivity that is of particular interest to this project includes the sensitivity of reactivity coefficients. Reactivity coefficients compare reactivity, which is related to $k_{eff}$ at two different states therefore being sensitive to small changes in the system. The most common type of reactivity coefficient measurements is comparison to void for a small sample within the assembly. It is key that the sample sizes are small enough to not affect the flux of the full system. Reactivity coefficients were evaluated for many early experiments to better understand transport corrected cross sections. In fact, ICSBEP includes reactivity coefficient results as “Supplemental Measurements” in appendices for a handful of older benchmarks. One of those benchmarks is Jezebel, the bare Pu critical assembly. This paper compares new simulations of reactivity coefficients for Jezebel, and explores the sensitivity of reactivity coefficients to small changes in nuclear data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Reactive phosphine combinatorial co-sputtering of cation disordered ZnGeP2 films

The discovery of new materials by coupling high-throughput synthesis with computational screening is being increasingly adopted. However, thus far, phosphides have been largely overlooked for both computational screening and high-throughput synthesis. In this paper, we report on the use of a high-throughput synthesis technique, reactive combinatorial co-sputtering with PH 3 , to deposit ZnGeP 2 thin films. We grew amorphous films over a wide range of compositions and found an upper limit in growth temperature determined by Zn and P volatility. We found that depositing in a Ge-limited regime could be utilized to slow the growth rate to compensate for the desorption of the Zn and P. Crystalline films were achieved by depositing films at higher temperatures in this Ge-limited regime with a reduced deposition rate. X-ray diffraction revealed that the films had crystallized in the zinc blende, cation-disordered structure. The crystalline films exhibited optical absorption energy threshold values ranging from 0.8 to 1.3 eV. Increased Ge content was found in films that exhibited a decreased absorption onset energy. Native defect calculations were used to gain an understanding of the off-stoichiometry seen in these films. This work provides the first high-throughput investigation of ZnGeP 2 , demonstrating the ability to grow amorphous and cation disordered ZnGeP 2 over a wide range of compositions with varying optical properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Elucidating the phase transformations and grain growth behavior of O3-type sodium-ion layered oxide cathode materials during high temperature synthesis

Understanding the formation mechanism of layered oxide cathodes via solid-state synthesis is imperative to achieving controllability over their materials properties and electrochemical behaviors. In this work, we investigate the phase and microstructure evolution during the synthesis of NaNi 1/3 Fe 1/3 Mn 1/3 O 2 , a model sodium-ion layered oxide cathode, using a combination of imaging, diffraction, and spectroscopic techniques. We unravel the synthetic mechanistic pathways involved in the high-temperature calcination reaction, as well as elaborate the synthesis-microstructure-performance relationship of this material. The formation of the final layered oxide phase involves a gradual transformation through a sodiated oxyhydroxide intermediate. During the reaction, the precursor dehydration reaction dominates at 250–550 °C, while the major sodiation reaction occurs at 550–850 °C. Alongside multiple stages of phase transformations, the final grain structure formation occurs through the continuous growth of the (003) and (104) facets. During the reaction, Mn acts as the charge-compensating element and exhibits depth-dependent characteristics. When the sodiation reaction dominates over dehydration, the reaction intermediates undergo gradual electronic structure changes with increasing temperature, as indicated by the spectral features of TM3d-O2p hybrid states. Calcination duration is also a critical parameter governing the microstructure, surface reactivity, phase fraction distribution and electrochemical performance of the material. The optimal calcination duration was determined to be 18 hours at 850 °C under the conditions evaluated here. Calcination beyond this duration was found to be detrimental to electrochemical performance due to Na and O loss and heterogeneous sodium distribution throughout the particles. Our work sheds light on the complex crystallographic-chemical-microstructural evolution of sodium ion layered oxide cathodes and provides insight into precisely tuning material properties which are intimately linked to battery performances.

25 ENERGY STORAGE↗

DOE OSTI2024

Effects of SARS-CoV-2 Main Protease Mutations at Positions L50, E166, and L167 Rendering Resistance to Covalent and Noncovalent Inhibitors

SARS-CoV-2 propagation under nirmatrelvir and ensitrelvir pressure selects for main protease (MPro) drug-resistant mutations E166V (DRM2), L50F/E166V (DRM3), E166A/L167F (DRM4), and L50F/E166A/L167F (DRM5). DRM2-DRM5 undergoes N-terminal autoprocessing to produce mature MPro with dimer dissociation constants (K dimer ) 2–3 times larger than that of the wildtype. Co-selection of L50F restores catalytic activity of DRM2 and DRM4 from ~10 to 30%, relative to that of the wild-type enzyme, without altering K dimer . Binding affinities and thermodynamic profiles that parallel the drug selection pressure, exhibiting significant decreases in affinity through entropy/enthalpy compensation, were compared with GC373. Reorganization of the active sites due to mutations observed in the inhibitor-free DRM3 and DRM4 structures as compared to MPro WT may account for the reduced binding affinities, although DRM2 and DRM3 complexes with ensitrelvir are almost identical to MPro WT -ensitrelvir. In conclusion, chemical reactivity changes of the mutant active sites due to differences in electrostatic and protein dynamics effects likely contribute to losses in binding affinities.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

Surface chemistry on a polarizable surface: Coupling of CO with KTaO 3 (001)

Polarizable materials attract attention in catalysis because they have a free parameter for tuning chemical reactivity. Their surfaces entangle the dielectric polarization with surface polarity, excess charge, and orbital hybridization. How this affects individual adsorbed molecules is shown for the incipient ferroelectric perovskite KTaO 3 . This intrinsically polar material cleaves along (001) into KO- and TaO 2 -terminated surface domains. At TaO 2 terraces, the polarity-compensating excess electrons form a two-dimensional electron gas and can also localize by coupling to ferroelectric distortions. TaO 2 terraces host two distinct types of CO molecules, adsorbed at equivalent lattice sites but charged differently as seen in atomic force microscopy/scanning tunneling microscopy. Temperature-programmed desorption shows substantially stronger binding of the charged CO; in density functional theory calculations, the excess charge favors a bipolaronic configuration coupled to the CO. These results pinpoint how adsorption states couple to ferroelectric polarization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗