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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Syngas Production at Si Hybrid Photoelectrodes Modified with Re(I) and Mn(I) Tricarbonyl Phenanthroline Complexes Containing Reactive Aryl Azide Groups

We installed molecular CO 2 reduction (CO 2 R) catalysts directly onto Si (photo)electrodes. The highly reactive M(5-azido-1,10-phenanthroline)(CO) 3 X (where M = Mn or Re, X = Br or Cl) complexes readily bubbled when dissolved in polar organic solvents, in both the presence and absence of an ultraviolet light source. When placed on hydrogen-terminated Si (H-Si) and native silicon oxide (SiOx), similar amounts of the complex were attached to the surface under illumination (367 nm, 50–200 mW/cm 2 ) or in the dark. Surprisingly, these films revealed submonolayer coverages instead of the multilayered structures we expected. DFT analyses support monolayer formation, showing that the triplet-state nitrene of the complex is more energetically favorable than the singlet state. Using controlled-potential electrolysis experiments, we showed that Re- and Mn-containing films on pSi photoelectrodes generated small amounts of CO when exposed to 1 atm of CO 2 and 1 sun illumination. These amounts of CO were an order of magnitude greater than control surfaces, producing 5.59 × 10 –7 mol CO/h for Re(az-phen) and 7.83 × 10 –7 mol CO/h for Mn(az-phen) films. Much of the charge passed at the pSi electrodes was consumed by the competing hydrogen evolution reaction, which we attribute to the low molecular coverage and the presence of native oxide on the electrode surface after attachment. Finally, this work demonstrates the feasibility of reacting azide-containing ligands with Si surfaces. Still, it highlights the need for alternative ligand structures and reaction conditions to form multilayer films.

azides↗
DOE OSTI2016

Charging of Proteins in Native Mass Spectrometry

Factors that influence the charging of protein ions formed by electrospray ionization from aqueous solutions in which proteins have native structures and function were investigated. Protein ions ranging in molecular weight from 12.3 to 79.7 kDa and pI values from 5.4 to 9.6 were formed from different solutions and reacted with volatile bases of gas-phase basicities higher than that of ammonia in the cell of a Fourier-transform ion cyclotron resonance mass spectrometer. The charge-state distribution of cytochrome c ions formed from aqueous ammonium or potassium acetate is the same. Moreover, ions formed from these two solutions do not undergo proton transfer to 2-fluoropyridine, which is 8 kcal/mol more basic than ammonia. These results provide compelling evidence that proton transfer between ammonia and protein ions does not limit protein ion charge in native electrospray ionization. Both circular dichroism and ion mobility measurements indicate that there are differences in conformations of proteins in pure water and aqueous ammonium acetate, and these differences can account for the difference in the extent of charging and proton-transfer reactivities of protein ions formed from these solutions. The extent of proton transfer of the protein ions with higher gas-phase basicity bases trends with how closely the protein ions are charged to the value predicted by the Rayleigh limit for spherical water droplets approximately the same size as the proteins. These results indicate that droplet charge limits protein ion charge in native mass spectrometry and are consistent with these ions being formed by the charged residue mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Participation of cysteine 30 residue in the folding process of ovalbumin evaluated in a refolding experiment using cysteine mutants

To understand the role of cysteine (SH) residues in the folding of hen ovalbumin (OVA), SH-mutated OVAs, in which each SH residue was replaced by alanine (C11A, C30A, C367A, and C382A), were prepared. SDS-PAGE analysis under non-reducing conditions showed that the C11A and C30A mutants produced a disulfide (SS) isomer in addition to a protein with a native SS bond (Cys73–Cys120). The susceptibility to elastase digestion suggested that the Cys73 residue in the SS isomer participates as a counterpart of the SS bond. Upon refolding of the SH-mutated OVAs under the denatured and SS-reduced states, only C30A failed to refold into an intact form. This indicated that the Cys30 residue plays an important role in correct refolding. To confirm this, each of the four SH-mutated OVAs, in which the original SS-forming sites (C11/73/120A, C30/73/120A, C73/120/367A, and C73/120/382A) were deleted, was constructed and expressed. The C11/73/120A and C30/73/120A mutants formed no SS form, in contrast to C73/120A as a control. Thus, we concluded that Cys30 participates in the correct folding of OVA, and that its SS bond (Cys11–Cys30) is transiently generated during the early folding stage to avoid misfolding, and then the native SS form of OVA is regenerated through SH–SS exchanges.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

In Situ Characterization of Surface Recombination in p-Si/SiO x Based Photoelectrochemical Cells

Time-resolved infrared (TRIR) and electrochemical impedance spectroscopy (EIS) were utilized to quantify surface states present at silicon oxide (SiO x ) protected crystalline p-Si electrolyte interfaces. The primary goal was to identify p-Si/SiO x photoelectrodes with both low surface recombination rates and efficient multi-electron transfer to an acceptor present in the external electrolyte. Three SiO x layers were investigated: native oxide (nOx), chemical oxide (cOx), and rapid thermal annealed (RTA) thermal oxide (tOx). Comparative study with [Ru(bpy) 3 ](PF 6 ) 2 as the electron acceptor indicated that tOx was most optimal with a small effective recombination rate, multi-electron transfer capability, and photovoltage of 500 ± 50 mV. A secondary goal was to analyze the surface recombination rates with the Shockley–Read–Hall (SRH) kinetic model. Two surface states were identified from this analysis, one closer to the CB edge (V t,1 ) and the other near the midgap (V t,2 ). EIS and SRH analyses revealed that a forming gas (5% H 2 /N 2 ) anneal (FGA) decreased surface recombination for tOx and nOx through a lower density of surface states. In the case of tOx, the infrared data indicated that V t,2 was completely removed. Here, the energetic positions of the band edges were correlated with the surface state density; low densities corresponded to more favorable potentials for inversion layer formation, which is expected to be most optimal for photocatalysis. Collectively this study indicates that the free carrier dynamics provided by TRIR represent a powerful in situ probe of the band edge and the surface state energetics in silicon based photoelectrochemical cells.

Electrochemical Impedance Spectroscopy↗
DOE OSTI2022

Generalization in quantum machine learning from few training data

Modern quantum machine learning (QML) methods involve variationally optimizing a parameterized quantum circuit on a training data set, and subsequently making predictions on a testing data set (i.e., generalizing). In this work, we provide a comprehensive study of generalization performance in QML after training on a limited number N of training data points. We show that the generalization error of a quantum machine learning model with T trainable gates scales at worst as $\sqrt{T/N}$. When only K$\ll$T gates have undergone substantial change in the optimization process, we prove that the generalization error improves to $\sqrt{K/N}$. Our results imply that the compiling of unitaries into a polynomial number of native gates, a crucial application for the quantum computing industry that typically uses exponential-size training data, can be sped up significantly. We also show that classification of quantum states across a phase transition with a quantum convolutional neural network requires only a very small training data set. Other potential applications include learning quantum error correcting codes or quantum dynamical simulation. Our work injects new hope into the field of QML, as good generalization is guaranteed from few training data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Density functional studies of defects and defect-related luminescence in M g 3 N 2

M g 3 N 2 is a promising material for light-emitting-diode applications. However, the microscopic origin of the broad yellow photoluminescence in M g 3 N 2 remains unknown. In this study, defect properties and defect-related optical transitions are investigated based on the hybrid functional calculation. Our results show that the nitrogen vacancy introduces multiple localized defect states within the band gap, which play a dominant role in luminescent properties of M g 3 N 2 . Common impurities like hydrogen, oxygen, and carbon and their complexes with native defects are also studied. Compared with isolated V Mg , V Mg -H and V Mg – O N complexes have shallower transition levels. Our calculated optical excitation and emission peaks associated with isolated V N are in good agreement with those observed in experiments. In addition, the impurity C N is also a potential source for the observed yellow emission in M g 3 N 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2023

Addendum 2 to the Closure Report for CAU 577 Area 5 Chromium Containing Waste Disposal Cells, NNSS, Nevada

Corrective Action Unit (CAU) 577, “Area 5 Chromium Containing Waste Disposal Cells,” includes five low-level waste cells at the Nevada National Security Site Area 5 Radioactive Waste Management Site where buried waste received from Nuclear Fuel Services, Inc., was subsequently determined to contain chromium that exceeded the toxicity characteristic leaching procedure regulatory limit, which would require the waste to carry hazardous waste code D007. CAU 577 was created to satisfy the requirements of the Settlement Agreement (SA) executed between the Nevada Division of Environmental Protection (NDEP) and the U.S. Department of Energy, National Nuclear Security Administration Nevada Field Office (NNSA/NFO) on April 25, 2019 (NDEP 2019). The SA required that the chromium-containing waste received from NFS would be addressed following the closure process laid out in the Federal Facility Agreement and Consent Order (FFACO). The FFACO process ensures proper closure of the chromium-containing waste and documentation of that closure through FFACO-type documents. The following three Corrective Action Sites (CASs) were closed, and their closure was documented in the Closure Report for Corrective Action Unit 577: Area 5 Chromium Containing Waste Disposal Cells, Nevada National Security Site, Nevada, DOE/EMNV--0030, dated September 2021 (U.S. Department of Energy [DOE] Environmental Management [EM] Nevada Program 2021a): • CAS 05-21-02, Waste Disposal Cell 12 • CAS 05-21-03, Waste Disposal Cell 15 • CAS 05-21-04, Waste Disposal Cell 17 Closure of the following CAS was previously documented in the Addendum to the Closure Report for Corrective Action Unit 577: Area 5 Chromium Containing Waste Disposal Cells, Nevada National Security Site, Nevada, DOE/EMNV--0030-ADD, dated September 2022 (DOE EM Nevada Program 2022): • CAS 05-21-05, Waste Disposal Cell 20 This second addendum to the Closure Report documents the closure activities that have occurred for CAS 05-21-06, Waste Disposal Cell 21. This is the last CAS in CAU 577. The final waste shipment was placed in the waste disposal cell on November 21, 2022. Following this, closure activities began on November 28, 2022, and were conducted according to the Corrective Action Decision Document/Corrective Action Plan (CADD/CAP) for CAU 577 (DOE EM Nevada Program 2021b). The following closure activities were performed: • Constructing an engineered evapotranspiration cover • Installing two subsidence monuments and vadose zone monitoring equipment • Seeding the cover with a mixture of native plant species • Installing four concrete monuments on the corners of the cover and placing two use restriction (UR) warning signs on each monument These activities fulfill applicable federal and state regulations for closure of CAS 05-21-06 and minimize potential future exposure pathways to buried waste. Completed closure activities are also consistent with closure of the nine historical Resource Conservation and Recovery Act (RCRA) units included in Section 10.2.2 of the RCRA Permit that governs hazardous waste management activities at the Nevada National Security Site (Permit NEV HW0101) (NDEP 2023). UR documentation for this CAS is included in Appendix B of this report. The post-closure plan is presented in detail in the CADD/CAP for CAU 577 (DOE EM Nevada Program 2021b), and the requirements are summarized in Section 5.2 of this document. In accordance with paragraph 5D of the SA, a request to incorporate the requirements for post-closure monitoring of CAU 577 was included with the permit application for RCRA Permit NEV HW0101 that was submitted in January 2022 (NNSA/NFO 2022). The request included the post-closure requirements for the three CASs that had been closed at the time of submittal of the application as well as requirements that would be implemented upon future approval of closure of the remaining two CASs. All CAU 577 post-closure monitoring requirements have been captured in the April 4, 2023, Revision 7 of the RCRA Permit (NDEP 2023). As the RCRA Permit NEV HW0101 has been revised since the submittal of the original CAU 577 Closure Report (DOE EM Nevada Program 2021a) and Addendum 1 (DOE EM Nevada Program 2022), the post-closure requirements in this Addendum 2 report do not align with the previous documents. Specific changes resulting from the issuance of Revision 7 of the RCRA Permit are discussed in Section 5.2 of this report. The requirements in this report are consistent with the current permit (NDEP 2023) and supersede all requirements listed in the CAU 577 Closure Report and Addendum 1. All CAU 577 post-closure requirements should be conducted in accordance with the version of the RCRA Permit that is current at the time of the activities being performed. The DOE EM Nevada Program is requesting a Notice of Completion from NDEP for closure of CAU 577. Although CAU 577 is not a legacy site, the FFACO process is being followed to ensure proper closure of the chromium-containing waste. Therefore, transfer of CAU 577 from Appendix III of the FFACO to Appendix IV, Closed Corrective Action Units, is requested, as all closure activities have been completed.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Point defects and dopants of boron arsenide from first-principles calculations: Donor compensation and doping asymmetry

We apply hybrid density functional theory calculations to identify the formation energies and thermodynamic charge transition levels of native point defects, common impurities, and shallow dopants in B As . We find that As B antisites, boron-related defects such as V B , B As , and B i -V B complexes, and antisite pairs are the dominant intrinsic defects. Native B As is expected to exhibit p-type conduction due to the acceptor-type characteristics of V B and BAs. Among the common impurities we explored, we found that C substitutional defects and H interstitials have relatively low formation energies and are likely to contribute free holes. Interstitial hydrogen is surprisingly also found to be stable in the neutral charge state. Be B , Si As , and Ge As are suggested to be excellent shallow acceptors with low ionization energy (<0.03 eV) and negligible compensation by other point defects considered here. Yet, donors such as Se As , Te As Si B , and Ge B have a relatively large ionization energy (~0.15 eV) and are likely to be passivated by native defects such as B As and V B , as well as C As , H i , and H B . The hole and electron doping asymmetry originates from the heavy effective mass of the conduction band due to its boron orbital character, as well as from boron-related intrinsic defects that compensate donors.

36 MATERIALS SCIENCE↗
DOE OSTI2023

In Situ Structural Observation of a Substrate- and Peroxide-Bound High-Spin Ferric-Hydroperoxo Intermediate in the P450 Enzyme CYP121

The P450 enzyme CYP121 from Mycobacterium tuberculosis catalyzes a carbon–carbon (C–C) bond coupling cyclization of the dityrosine substrate containing a diketopiperazine ring, cyclo(l-tyrosine-l-tyrosine) (cYY). An unusual high-spin (S = 5/2) ferric intermediate maximizes its population in less than 5 ms in the rapid freeze-quenching study of CYP121 during the shunt reaction with peracetic acid or hydrogen peroxide in acetic acid solution. Here, we show that this intermediate can also be observed in the crystalline state by EPR spectroscopy. By developing an on-demand-rapid-mixing method for time-resolved serial femtosecond crystallography with X-ray free-electron laser (tr-SFX-XFEL) technology covering the millisecond time domain and without freezing, we structurally monitored the reaction in situ at room temperature. After a 200 ms peracetic acid reaction with the cocrystallized enzyme–substrate microcrystal slurry, a ferric-hydroperoxo intermediate is observed, and its structure is determined at 1.85 Å resolution. The structure shows a hydroperoxyl ligand between the heme and the native substrate, cYY. The oxygen atoms of the hydroperoxo are 2.5 and 3.2 Å from the iron ion. The end-on binding ligand adopts a near-side-on geometry and is weakly associated with the iron ion, causing the unusual high-spin state. This compound 0 intermediate, spectroscopically and structurally observed during the catalytic shunt pathway, reveals a unique binding mode that deviates from the end-on compound 0 intermediates in other heme enzymes. The hydroperoxyl ligand is only 2.9 Å from the bound cYY, suggesting an active oxidant role of the intermediate for direct substrate oxidation in the nonhydroxylation C–C bond coupling chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Effects of iron carbide crystal phases and dopants on the conversions of CO 2 into ethylene

The density functional theory method was used to investigate the conversions of CO 2 to ethylene formation on two common iron carbide surfaces: Fe 3 C(0 1 0) and Fe 5 C 2 (1 1 1). Based on the structure relaxation of reaction intermediates and the elementary reaction transition states. We deduced the most competitive reaction pathways for ethylene production. The main CO 2 -to-ethylene routes and the competition of side products, CO and CH 4 , are discussed. Our analyses showed that CO 2 conversion is surface structure sensitive, whereas CH 4 and C2+ hydrocarbon formations depend on the reactivity of native C atoms in the carbides. To modify the intrinsic catalyst performance, mixing dopants in Fe catalysts is an effective strategy. Furthermore, we demonstrate that doping Zn and Zr can alter the local electronic structure and enhance CO 2 adsorption on the catalyst surface.

CO2 hydrogenation↗
DOE OSTI2023

Understanding the reversible electrodeposition of aluminum in low-cost room-temperature molten salts

Aluminum is the most earth-abundant metal, trivalent, and inert in ambient air; it also has a density approximately five times that of lithium at room temperature, making it attractive for cost-effective, long-duration storage in batteries. Here, we investigate structural requirements and physicochemical and transport properties of ionic liquid (IL) electrolytes thought to enable high reversibility of Al battery anodes. We find that intentionally designed, low-cost IL analogs, including ammonium-based molten salts, offer comparable Al anode reversibility to state-of-the-art imidazolium-based IL melts. A critical ratio of solvated Al-ion species is required to balance the effects of Lewis acidity needed to continuously etch native Al 2 O 3 and form a stable solid electrolyte interphase on Al. Our findings open new opportunities for developing simple, cost-effective, room-temperature Al batteries that enable long-duration electrical energy storage.

25 ENERGY STORAGE↗
DOE OSTI2017

Apparent temperature-induced reorientation of quantum Hall stripes

Our magnetotransport measurements of quantum Hall stripes in a high-quality GaAs quantum well in a slightly tilted magnetic field reveal that the orientation of stripes can be changed by temperature. Field-cooling and field-warming measurements, as well as observation of hysteresis at intermediate temperatures allow us to conclude that the observed temperature-induced reorientation of stripes is owing to the existence of two distinct minima in the symmetry-breaking potential. We also find that the native symmetry-breaking mechanism does not depend on temperature and that low-temperature magnetotransport data should be treated with caution as they do not necessarily reveal the true ground state, even in the absence of hysteresis.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1996

Cross-Cultural Barriers to Effective Communication in Aviation

Communication is essential to safe flight, as evidenced by several accidents in which crew communicates was found to have contributed to the accidents. This chapter documents the essential role of explicit efficient communication to flight safety with a global context. It addresses communication between flight crews and air traffic controllers in regions a the world where pilots and controllers speak different native languages, as well as cases in which crew members within the flight deck represent different native languages and cultures. It also addresses problems associated with "exporting" crew resource management training programs to parts of the world which values and norms differ from those of the United States, where these programs were initially developed. This chapter is organized around several central questions: (1) What are various kinds of communication failures and what are their consequences; (2) What are the causes of communication failure; (3) What are features of effective crew communication; (4) What can be done to enhance communication success? To explore a wider range of communication failures than available from accident reports, we examined a set of incident reports from the Aviation Safety Reporting System. These could be classified into three major categories: those in which language actually interfered with transmission of a message; those in which transmission was adequate but the context was not expressed unambiguously and thus the message received was not the same as the message intended; and those in which the message was received as intended, but was not adequately understood or acted upon, mainly because of cultural factors. The consequences of failed communication can be flight errors (such as when a clearance is not received correctly), loss of situation awareness, or failure of crew members (or ATC and pilots) to build a shared understanding of a situation. Causes of misunderstanding can be traced to a number of sources, often grounded in faulty assumptions held by one or both parties to a conversation. Speakers and listeners often experience "illusionary understanding" in which they think they understand each other, but in fact do not. While this problem can exist within a single culture, it is much more serious across cultures. Training in effective explicit communication is a component of Crew Resource Management training programs developed in the U.S. These programs are being adopted by airlines around the world, with varying degrees of success. The level of success in part depends on how similar the conversational and social styles of those cultures are to those of the U.S. A factor that influences conversational style is a culture's relative positioned on two major dimensions that distinguish national cultural groups: individualism vs. collectivism and degree of power distance. The chapter concludes with a discussion of techniques for overcoming the various classes of communication failures and for effectively adapting training programs to fit the values and norms of cultures around the globe.

Fischer, U.↗
NASA NTRS2003

Aerospace Workforce Development: The Nebraska Proposal; and Native View Connections: A Multi-Consortium Workforce Development Proposal

The NASA Nebraska Space Grant Consortium (NSGC) continues to recognize the necessity of increasing the quantity and quality of highly skilled graduates and faculty involved with NASA. Through NASA Workforce Development funds awarded in 2002, NSGC spearheaded customer- focused workforce training and higher education, industry and community partnerships that are significantly impacting the state s workforce in the science, technology, engineering, and mathematics (STEM) competencies. NSGC proposes to build upon these accomplishments to meet the steadily increasing demand for STEM skills and to safeguard minority representation in these disciplines. A wide range of workforce development activities target NASA s need to establish stronger connections among higher education, industry, and community organizations. Participation in the National Student Satellite Program (NSSP), Community Internship Program, and Nebraska Science and Technology Recruitment Fair will extend the pipeline of employees benefiting NASA as well as Nebraska. The diversity component of this proposal catapults from the exceptional reputation NSGC has built by delivering geospatial science experiences to Nebraska s Native Americans. For 6 years, NSGC has fostered and sustained partnerships with the 2 tribal colleges and 4 reservation school districts in Nebraska to foster aeronautics education and outreach. This program, the Nebraska Native American Outreach Program (NNAOP), has grown to incorporate more than educational institutions and is now a partnership among tribal community leaders, academia, tribal schools, and industry. The content focus has broadened from aeronautics in the school systems to aerospace technology and earth science applications in tribal community decision-making and workforce training on the reservations. To date, participants include faculty and staff at 4 Nebraska tribal schools, 2 tribal colleges, approximately 1,000 Native American youth, and over 1,200 community members. This Native American Initiative of the NSGC addresses Nebraska workforce development and serves as a model to others. Following a structured evaluation process, NSGC proposes to sustain delivery of the training funded by NASA in 2002 to tribal entities through partnerships linking academic programs and industry leaders.

Bowen, Brent D.↗
DOE OSTI2025

Superconducting platinum silicide analyzed by x-ray photoelectron spectroscopy

Platinum silicide has garnered increased attention due to its potential applications as a superconductor within silicon technology. In this work, we characterize a superconducting PtSi film using x-ray photoelectron spectroscopy with an Al K α excitation source. Survey spectra, Pt 5s, Pt 4f, Pt 4d, Pt 4p, Pt 4s, Si 2p, Si 2s, O 1s core levels, and the valence band spectrum were measured. In conclusion, this collection of high-quality core level spectra of a superconducting PtSi film provide reference data for this material, which often has a minimal native silicon oxide layer and overlapping Si and Pt core level peaks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Cleavage at the nsp5–nsp6 site of SARS-CoV-2 main protease intermediate precursor is faster from a monomer than a dimer form

Our previous studies of severe acute respiratory syndrome coronavirus 2 main protease (MPro) precursor monomer indicate that the initial N-terminal nonstructural protein (nsp)4/nsp5 cleavage occurs intramolecularly, with a small fraction of the active site loop equilibrium being in the active state. To understand the influence of dimer formation of MPro upon N-terminal cleavage on the subsequent C-terminal nsp5/nsp6 intermolecular cleavage kinetics, the stepwise processing of a monomeric, inactive precursor containing the native terminal cleavage sites of MPro (MBP- (−6) MPro C145A(+3) -GB1-6H, 86.2 kDa) by mature WT MPro (MPro WT ) was investigated. Differential scanning fluorimetry and analytical ultracentrifugation measurements of various MPro constructs suggest that the C145A mutation decreases the dimer dissociation constant (K dimer ) by ∼26-fold, relative to WT C145 and H41A. The monomeric precursor’s nsp4–nsp5 site appears to saturate MProWT’s active sites and cleave faster, followed by a slower first-order cleavage at the C-terminal site. No detectable product resulting from the C-terminal cleavage is observed until most of the N-terminal cleavage is complete. The initial intermediate product (termed MPro C145A-IP ) is a homodimer with an estimated K dimer of <0.05 μM. In contrast, the first-order kinetics observed for the cleavage of the monomeric form of the intermediate product is at least 300 times faster than that of the dimer form. Room-temperature X-ray structure of the MPro C145A-IP –ensitrelvir complex is like that of the MPro WT –ensitrelvir complex and reveals a dynamic C-terminal region including MPro residues 302 to 306. These results are interpreted from the point of view of a mechanism in which nsp5–nsp6 cleavage may occur from a monomeric intermediate, and dimer formation restricts this cleavage.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Low-frequency lattice phonons in halide perovskites explain high defect tolerance toward electron-hole recombination

Low-cost solution-based synthesis of metal halide perovskites (MHPs) invariably introduces defects in the system, which could form Shockley-Read-Hall (SRH) electron-hole recombination centers detrimental to solar conversion efficiency. Here, we investigate the nonradiative recombination processes due to native point defects in methylammonium lead halide (MAPbI 3 ) perovskites using ab initio nonadiabatic molecular dynamics within surface-hopping framework. Regardless of whether the defects introduce a shallow or deep band state, we find that charge recombination in MAPbI 3 is not enhanced, contrary to predictions from SRH theory. We demonstrate that this strong tolerance against defects, and hence the breakdown of SRH, arises because the photogenerated carriers are only coupled with low-frequency phonons and electron and hole states overlap weakly. Both factors appreciably decrease the nonadiabatic coupling. We argue that the soft nature of the inorganic lattice with small bulk modulus is key for defect tolerance, and hence, the findings are general to other MHPs.

Science & Technology - Other Topics↗
DOE OSTI2023

Sample-efficient verification of continuously-parameterized quantum gates for small quantum processors

Most near-term quantum information processing devices will not be capable of implementing quantum error correction and the associated logical quantum gate set. Instead, quantum circuits will be implemented directly using the physical native gate set of the device. These native gates often have a parameterization (e.g., rotation angles) which provide the ability to perform a continuous range of operations. Verification of the correct operation of these gates across the allowable range of parameters is important for gaining confidence in the reliability of these devices. In this work, we demonstrate a procedure for sample-efficient verification of continuously-parameterized quantum gates for small quantum processors of up to approximately 10 qubits. This procedure involves generating random sequences of randomly-parameterized layers of gates chosen from the native gate set of the device, and then stochastically compiling an approximate inverse to this sequence such that executing the full sequence on the device should leave the system near its initial state. We show that fidelity estimates made via this technique have a lower variance than fidelity estimates made via cross-entropy benchmarking. This provides an experimentally-relevant advantage in sample efficiency when estimating the fidelity loss to some desired precision. We describe the experimental realization of this technique using continuously-parameterized quantum gate sets on a trapped-ion quantum processor from Sandia QSCOUT and a superconducting quantum processor from IBM Q, and we demonstrate the sample efficiency advantage of this technique both numerically and experimentally.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗