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DOE OSTI2025

Unification of finite symmetries in the simulation of many-body systems on quantum computers

Symmetry is fundamental in the description and simulation of quantum systems. Leveraging symmetries in classical simulations of many-body quantum systems can result in significant overhead due to the exponentially growing size of some symmetry groups as the number of particles increases. Quantum computers hold the promise of achieving exponential speedup in simulating quantum many-body systems; however, a general method for utilizing symmetries in quantum simulations has not yet been established. In this work, we present a unified framework for incorporating symmetry group transforms on quantum computers to simulate many-body systems. The core of our approach lies in the development of efficient quantum circuits for symmetry-adapted projection onto irreducible representations of a group or pairs of commuting groups. We provide resource estimations for common groups, including the cyclic and permutation groups. Our algorithms demonstrate the capability to prepare coherent superpositions of symmetry-adapted states and to perform quantum evolution across a wide range of models in condensed-matter physics and ab initio electronic structure in quantum chemistry. Specifically, we execute a symmetry-adapted quantum subroutine for small molecules in first-quantization on noisy hardware and demonstrate the emulation of symmetry-adapted quantum phase estimation for preparing coherent superpositions of quantum states in various irreducible representations of a symmetry group. In addition, we present a discussion of open problems regarding treating symmetries in digital quantum simulations of many-body systems, paving the way for future systematic investigations into leveraging symmetries quantumly for practical quantum advantage. The broad applicability and rigorous resource estimation for symmetry transformations make our framework appealing for achieving provable quantum advantage on fault-tolerant quantum computers, especially for symmetry-related properties.

quantum algorithms↗

DOE OSTI2021

Anomalously strong near-neighbor attraction in doped 1D cuprate chains

In the cuprates, one-dimensional (1D) chain compounds provide a distinctive opportunity to understand the microscopic physics, owing to the availability of reliable theories. However, progress has been limited by the challenge of controllably doping these materials. We report the synthesis and spectroscopic analysis of the 1D cuprate Ba 2-x Sr x CuO 3+δ over a wide range of hole doping. Our angle-resolved photoemission experiments reveal the doping evolution of the holon and spinon branches. We identify a prominent folding branch whose intensity fails to match predictions of the simple Hubbard model. An additional strong near-neighbor attraction, which may arise from coupling to phonons, quantitatively explains experiments for all accessible doping levels. Furthermore, considering structural and quantum chemistry similarities among cuprates, this attraction may play a similarly important role in high-temperature cuprate superconductors.

1D Chain↗

DOE OSTI2022

Extreme Fast Charging: Effect of Positive Electrode Material on Crosstalk

Extreme fast charging (XFC) is a key requirement for the adoption of battery-based electric vehicles by the transportation sector. However, XFC has been shown to accelerate degradation, causing the capacity, life, and safety of batteries to deteriorate. We tested cells containing five positive electrode chemistries, LFP (olivine structure), LMO (spinel), LCO (layered), NMC811 (layered) and NCA (layered), using fast-charging protocols. After testing, the negative electrodes from cells containing positive electrodes crystallizing with a layered structure were found to have more lithium deposited on their surfaces. Further, those crystallizing with a layered structure also tended to have a larger increase in impedance than those crystallizing with a spinel or olivine structure. Characterization of the negative electrodes by X-ray photoelectron spectroscopy showed that using the concentrations of LiF and Li x PO y F z as metrics, the concentration of LiF in the SEI from the cell with different positive electrodes is LFP > LMO > LCO ~ NMC811 > NCA; and for Li x PO y F z , the order is LMO > LFP > NCA > NMC811 > LCO. Clearly, the positive-electrode material was influencing the amounts of these materials formed.

25 ENERGY STORAGE↗

DOE OSTI2022

Multi-principal element grain boundaries: Stabilizing nanocrystalline grains with thick amorphous complexions

Amorphous complexions have recently been demonstrated to simultaneously enhance the ductility and stability of certain nanocrystalline alloys. In this study, three quinary alloys (Cu–Zr–Hf–Mo–Nb, Cu–Zr–Hf–Nb–Ti, and Cu–Zr–Hf–Mo–W) are studied to test the hypothesis that increasing the chemical complexity of the grain boundaries will result in thicker amorphous complexions and further stabilize a nanocrystalline microstructure. Significant boundary segregation of Zr, Nb, and Ti is observed in the Cu–Zr–Hf–Nb–Ti alloy, which creates a quaternary interfacial composition that limits average grain size to 63 nm even after 1 week at ~ 97% of the melting temperature. This high level of thermal stability is attributed to the complex grain boundary chemistry and amorphous structure resulting from multi-component segregation. Furthermore, high-resolution transmission electron microscopy reveals that the increased chemical complexity of the grain boundary region in the Cu–Zr–Hf–Nb–Ti alloy results in an average amorphous complexion thickness of 2.44 nm, approximately 44% and 32% thicker than amorphous complexions previously observed in Cu–Zr and Cu–Zr–Hf alloys.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Doping Metallic Grain Boundaries to Control Atomic Structure and Damage Tolerance (Final Report)

The interfaces between crystals, known as grain boundaries, often act as sites for crack and void nucleation during plastic deformation of metallic materials. While it is known that interfacial character and structural state can greatly influence this damage nucleation process, the current level of control over such details is extremely limited. The objective of this project was to obtain a fundamental understanding of how metallic grain boundary structure can be controlled through intelligent doping, with the idea of inducing planned grain boundary phases or complexions. The effect of complexion structure on dislocation accommodation mechanisms was studied, to improve the field’s understanding of damage nucleation at interfaces. While mechanical damage was the primary focus, the project showed that amorphous complexions can also improve a material’s resistance to radiation damage, providing a single materials design concept that can address multiple important technological areas. This research used a combination of computational, experimental, and characterization techniques to isolate and understand the importance of nanoscale grain boundary structure and interfacial chemistry. The fundamental insights provided by this project enable the creation of advanced engineering metals with improved damage tolerance.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Basic Energy Sciences Roundtable: Foundational Science for Carbon-Neutral Hydrogen Technologies

Basic research to identify and understand the fundamental principles governing hydrogen processes is essential for achieving a carbon-neutral, hydrogen-based energy and chemical infrastructure. In August 2021, the Office of Basic Energy Sciences (BES)—in coordination with the US Department of Energy (DOE) technology Offices of Energy Efficiency and Renewable Energy, Fossil Energy and Carbon Management, and Nuclear Energy—held a roundtable titled, “Foundational Science for Carbon-Neutral Hydrogen Technologies,” to discuss the scientific and technical barriers for carbon-neutral hydrogen production, storage, and utilization. Four priority research opportunities (PROs) were identified to address these scientific and technical challenges and accelerate progress toward the realization of energy-efficient, carbon-neutral cycles for hydrogen processes. The PROs are as follows: Discover and Control Materials and Chemical Processes to Revolutionize Electrolysis Systems; Manipulate Hydrogen Interactions to Harness the Full Potential of Hydrogen as a Fuel; Elucidate the Structure, Evolution, and Chemistry of Complex Interfaces for Energy- and Atom-Efficiency; and Understand and Limit Degradation Processes to Enhance the Durability of Hydrogen Systems.

08 HYDROGEN↗

DOE OSTI2025

The molecular architecture distinctions between compression, opposite and normal wood of Pinus radiata

In gymnosperms compression wood is a specialised type of structural cell wall formed in response to biomechanical stresses. The differences in terms of gross structure, ultrastructure and chemistry are well-known. However, the differences between compression wood, normal wood, and opposite wood regarding the arrangements and interactions of the various polymers and water within their cell walls still needs to be established. The analysis of 13 C-labelled Pinus radiata by solid-state NMR spectroscopy and other complementary techniques revealed several new aspects of compression and opposite wood molecular architecture. Compared to normal wood, compression wood has a lower water content, its overall nanoporosity is reduced, and the water and matrix polymers have a lower molecular mobility. Galactan, which is a specific marker of compression wood, is broadly distributed within the cell wall, disordered, and not aligned with cellulose, and is found to be in close proximity to xylan. Dehydroabietic acid (a resin acid) is immobilised and close to the H-lignin only in compression wood. Although the overall molecular mobility of normal wood and opposite wood are similar, opposite wood has different arabinose conformations, a large increase in the amount of chain ends, contains significantly more galactan and has additional unassigned mobile components highlighting the different molecular arrangement of cell wall polymers in opposite and normal wood.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Multi-Temporal Predictive Modelling of Sorghum Biomass Using UAV-Based Hyperspectral and LiDAR Data

High-throughput phenotyping using high spatial, spectral, and temporal resolution remote sensing (RS) data has become a critical part of the plant breeding chain focused on reducing the time and cost of the selection process for the “best” genotypes with respect to the trait(s) of interest. In this paper, the potential of accurate and reliable sorghum biomass prediction using visible and near infrared (VNIR) and short-wave infrared (SWIR) hyperspectral data as well as light detection and ranging (LiDAR) data acquired by sensors mounted on UAV platforms is investigated. Predictive models are developed using classical regression-based machine learning methods for nine experiments conducted during the 2017 and 2018 growing seasons at the Agronomy Center for Research and Education (ACRE) at Purdue University, Indiana, USA. The impact of the regression method, data source, timing of RS and field-based biomass reference data acquisition, and the number of samples on the prediction results are investigated. R2 values for end-of-season biomass ranged from 0.64 to 0.89 for different experiments when features from all the data sources were included. Geometry-based features derived from the LiDAR point cloud to characterize plant structure and chemistry-based features extracted from hyperspectral data provided the most accurate predictions. Evaluation of the impact of the time of data acquisition during the growing season on the prediction results indicated that although the most accurate and reliable predictions of final biomass were achieved using remotely sensed data from mid-season to end-of-season, predictions in mid-season provided adequate results to differentiate between promising varieties for selection. The analysis of variance (ANOVA) of the accuracies of the predictive models showed that both the data source and regression method are important factors for a reliable prediction; however, the data source was more important with 69% significance, versus 28% significance for the regression method.

09 BIOMASS FUELS↗

NASA NTRS1973

Skylab experiments. Volume 1: Physical science, solar astronomy

The basic subject of this volume is the solar astronomy program conducted on Skylab. In addition to descriptions of the individual experiments and the principles involved in their performance, a brief description is included of the sun and the energy characteristics associated with each zone. Wherever possible, related classroom activities have been identified and discussed in some detail. It will be apparent that the relationships rest not only in the field of solar astronomy, but also in the following subjects: (1) physics - optics, electromagnetic spectrum, atomic structure, etc.; (2) chemistry - emission spectra, kinetic theory, X-ray absorption, etc.; (3) biology - radiation and dependence on the sun; (4) electronics - cathode ray tubes, detectors, photomultipliers, etc.; (5) photography; (6) astronomy; and (7) industrial arts.

Source record↗

NASA NTRS1977

The ionospheres and plasma tails of comets

The paper reviews the current state of knowledge about cometary plasma (type I) tails and ionospheres. Observational statistics for type I tails are examined along with spectroscopic observations of plasma tails, identified ion species in such tails, and the morphology of cometary plasma tails and ionospheres. Evidence for a strong interaction between comets and the solar wind is evaluated on the basis of observations of plasma-tail orientations, large accelerations of tail structures, and correlations between disturbances in type I tails and solar-wind or geomagnetic disturbances. The use of comets as solar-wind probes is discussed, the nature of comet-solar-wind interactions is investigated, and ionization sources for cometary gases are considered. Hydrodynamic models of comet-solar-wind interaction are summarized, and the structure and ion chemistry of cometary ionospheres are studied. Observations suggesting that significant magnetic fields are associated with comets are briefly reviewed and interpreted.

Mendis, D. A.↗

NASA NTRS1983

Investigations on the system boron-carbon silicon

The above elements form with each other binary compounds which are very interesting from the point of view of their structure and their chemistry and which are important for technology. The present investigation is concerned with the three-component system and the behavior of the binary compounds occurring in it. Investigations employing various techniques, such as X-ray, chemical analysis, microscopy and fusion experiments showed that no ternary phase exists within the boundary of the ternary system. There is no compound with a higher abrasion capacity than boron carbide. The probable phase field divisions at two isothermic intersections and the fusion isotherms are indicated.

Kieffer, R.↗

NASA NTRS1983

Cumulative reports and publications through 31 December 1983

All reports for the calendar years 1975 through December 1983 are listed by author. Since ICASE reports are intended to be preprints of articles for journals and conference proceedings, the published reference is included when available. Thirteen older journal and conference proceedings references are included as well as five additional reports by ICASE personnel. Major categories of research covered include: (1) numerical methods, with particular emphasis on the development and analysis of basic algorithms; (2) computational problems in engineering and the physical sciences, particularly fluid dynamics, acoustics, structural analysis, and chemistry; and (3) computer systems and software, especially vector and parallel computers, microcomputers, and data management.

Source record↗

NASA NTRS1986

Reactivity of seventeen- and nineteen-valence electron complexes in organometallic chemistry

A guideline to the reactivity of 17- and 19-valence electron species in organometallic chemistry is proposed which the authors believe will supersede all others. The thesis holds that the reactions of 17-electron metal radicals are associatively activated with reactions proceeding through a 19-valence electron species. The disparate reaction chemistry of the 17-electron metal radicals are unified in terms of this associative reaction pathway, and the intermediacy of 19-valence electron complexes in producing the observed products is discussed. It is suggested that related associatively activated pathways need to be considered in some reactions that are thought to occur by more conventional routes involving 16- and 18-electron intermediates. The basic reaction chemistry and electronic structures of these species are briefly discussed.

Stiegman, Albert E.↗

NASA NTRS1988

Space Science in the Twenty-First Century: Imperatives for the Decades 1995 to 2015

A unified program is outlined for studying the Earth, from its deep interior to its fluid envelopes. A system is proposed for measuring devices involving both space-based and in-situ observations that can accommodate simultaneously a large range of scientific needs. The scientific objectices served by this integrated infrastructure are cased into a framework of four grand themes. In summary these are: to determine the composition, structure, dynamics, and evolution of the Earth's crust and deeper interior; to establish and understand the structure, dynamics, and chemistry of the oceans, atmosphere, and cryosphere, and their interaction with the solid Earth; to characterize the history and dynamics of living organisms and their interaction with the environment; and to monitor and understand the interaction of human activities with the natural environment. A focus on these grand themes will help to understand the origin and fate of the planet, and to place it in the context of the solar system.

Source record↗

NASA NTRS1990

Cumulative reports and publications through December 31, 1989

A complete list of reports from the Institute for Computer Applications in Science and Engineering (ICASE) is presented. The major categories of the current ICASE research program are: numerical methods, with particular emphasis on the development and analysis of basic numerical algorithms; control and parameter identification problems, with emphasis on effectual numerical methods; computational problems in engineering and the physical sciences, particularly fluid dynamics, acoustics, structural analysis, and chemistry; computer systems and software, especially vector and parallel computers, microcomputers, and data management. Since ICASE reports are intended to be preprints of articles that will appear in journals or conference proceedings, the published reference is included when it is available.

Source record↗

NASA NTRS1992

Atmospheric measurements using the LAMP lidar during the LADIMAS campaign

The results of the LAtitudinal DIstribution of Middle Atmosphere Structure (LADIMAS) experiment have provided a unique data set to improve our understanding of the middle atmosphere. The project included shipboard and rocket range coordinated measurements between 70 deg N to 65 deg S to study the structure, dynamics, and chemistry of the atmosphere. Results on important dynamical processes, such as gravity waves, tidal components, as well as the formation of the layers of meteoric ion and neutral species, were obtained with lidar, digisonde, microwave radiometer, and spectrometers. The cooperative study of the atmosphere was undertaken by researchers from several laboratories, including Penn State University (PSU), University Bonn, University Wuppertal, Lowell University, and others. Several of the parameters studied have never been measured before over such a wide range of latitudes. Instruments were assembled aboard the German research vessel RV POLARSTERN while this vessel was sailing from the Arctic to the Antarctic seas between 8 Oct. 1991 - 2 Jan. 1992. This paper presents an introduction to the data gathered by the PSU investigation with the Lidar Atmospheric Measurements Program (LAMP) lidar.

Philbrick, C. R.↗

NASA NTRS1993

Reactive control and reasoning assistance for scientific laboratory instruments

Scientific laboratory instruments that are involved in chemical or physical sample identification frequently require substantial human preparation, attention, and interactive control during their operation. Successful real-time analysis of incoming data that supports such interactive control requires: (1) a clear recognition of variance of the data from expected results; and (2) rapid diagnosis of possible alternative hypotheses which might explain the variance. Such analysis then aids in decisions about modifying the experiment protocol, as well as being a goal itself. This paper reports on a collaborative project at the NASA Ames Research Center between artificial intelligence researchers and planetary microbial ecologists. Our team is currently engaged in developing software that autonomously controls science laboratory instruments and that provides data analysis of the real-time data in support of dynamic refinement of the experiment control. the first two instruments to which this technology has been applied are a differential thermal analyzer (DTA) and a gas chromatograph (GC). coupled together, they form a new geochemicstry and microbial analysis tool that is capable of rapid identification of the organiz and mineralogical constituents in soils. The thermal decomposition of the minerals and organics, and the attendance release of evolved gases, provides data about the structural and molecular chemistry of the soil samples.

Thompson, David E.↗

NASA NTRS1992

Computation of flowfields for hypersonic flight at high altitudes

Recent direct simulation Monte Carlo methods are reviewed focusing on the nonequilibrium aspects of rarefied hypersonic flows typical of reentry conditions. The calculations identify the altitudes for which the onset of dissociation occurs, the magnitude of the surface temperature variations, the effect of the shock wave structure on the chemistry of a dissociating gas, and the radiation emisssion for reentry flowfields.

Moss, James N.↗