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At least 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Intricate Genetic Programs Controlling Dormancy in Mycobacterium tuberculosis

Mycobacterium tuberculosis (MTB) displays the remarkable ability to transition in and out of dormancy, a hallmark of the pathogen’s capacity to evade the immune system and exploit susceptible individuals. Uncovering the gene regulatory programs that underlie the phenotypic shifts in MTB during disease latency and reactivation has posed a challenge. We develop an experimental system to precisely control dissolved oxygen levels in MTB cultures in order to capture the transcriptional events that unfold as MTB transitions into and out of hypoxia-induced dormancy. Using a comprehensive genome-wide transcription factor binding map and insights from network topology analysis, we identify regulatory circuits that deterministically drive sequential transitions across six transcriptionally and functionally distinct states encompassing more than three-fifths of the MTB genome. The architecture of the genetic programs explains the transcriptional dynamics underlying synchronous entry of cells into a dormant state that is primed to infect the host upon encountering favorable conditions.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1977

Electron impact excitation of the electronic states of N2. III - Transitions in the 12.5-14.2-eV energy-loss region at incident energies of 40 and 60 eV

Analysis of electron energy-loss data at incident electron energies of 40 and 60 eV has led to the determination of normalized absolute differential cross sections for electron-impact excitation of five optically-allowed singlet states, two known triplet states, and two unknown triplet-like states of N2, lying in the energy-loss range 12.5-14.2 eV. The range of scattering angles was 5 to 138 deg. The optically allowed transitions and the known triplet excitations are identified. Cross sections for excitation to two unidentified triplet-like states at 13.155 and 13.395 eV were also obtained. The relationship of the generalized oscillator strength for the dipole-allowed states obtained from the described data to known optical oscillator strengths is discussed.

Chutjian, A.↗
NASA NTRS2010

Pair Identity and Smooth Variation Rules Applicable for the Spectroscopic Parameters of H2O Transitions Involving High-J States

Two basic rules (i.e. the pair identity and the smooth variation) applicable for H2O transitions involving high-J states have been discovered. The origins of these rules are the properties of the energy levels and wavefunctions of H2O states with the quantum number J above certain boundaries. As a result, for lines involving high-J states in individually defined groups, all their spectroscopic parameters (i.e. the transition wavenumber, intensity, pressure-broadened half-width, pressure-induced shift, and temperature exponent) must follow these rules. One can use these rules to screen spectroscopic data provided by databases and to identify possible errors. In addition, by using extrapolation methods within the individual groups, one is able to predict the spectroscopic parameters for lines in this group involving very high-J states. The latter are required in developing high-temperature molecular spectroscopic databases such as HITEMP.

Ma, Q.↗
DOE OSTI2021

Experimental realization of classical Z 2 spin liquids in a programmable quantum device

We build and probe a Z 2 spin liquid in a programmable quantum device, the D-Wave DW-2000Q. Specifically, we observe the classical eight-vertex and six-vertex (spin ice) states and transitions between them. To realize this state of matter, we design a Hamiltonian with combinatorial gauge symmetry using only pairwise-qubit interactions and a transverse field, i.e., interactions which are accessible in this quantum device. The combinatorial gauge symmetry remains exact along the full quantum annealing path, landing the system onto the classical eight-vertex model at the endpoint of the path. The output configurations from the device allow us to directly observe the loop structure of the classical model. Moreover, we deform the Hamiltonian so as to vary the weights of the eight vertices and show that we can selectively attain the classical six-vertex (ice) model, or drive the system into a ferromagnetic state. Additionally, we present studies of the classical phase diagram of the system as a function of the eight-vertex deformations and effective temperature, which we control by varying the relative strengths of the programmable couplings, and we show that the experimental results are consistent with theoretical analysis. Finally, we identify additional capabilities that, if added to these devices, would allow us to realize Z 2 quantum spin liquids on which to build topological qubits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2015

Detection of Operator Performance Breakdown as an Automation Triggering Mechanism

Performance breakdown (PB) has been anecdotally described as a state where the human operator "loses control of context" and "cannot maintain required task performance." Preventing such a decline in performance is critical to assure the safety and reliability of human-integrated systems, and therefore PB could be useful as a point at which automation can be applied to support human performance. However, PB has never been scientifically defined or empirically demonstrated. Moreover, there is no validated objective way of detecting such a state or the transition to that state. The purpose of this work is: 1) to empirically demonstrate a PB state, and 2) to develop an objective way of detecting such a state. This paper defines PB and proposes an objective method for its detection. A human-in-the-loop study was conducted: 1) to demonstrate PB by increasing workload until the subject reported being in a state of PB, and 2) to identify possible parameters of a detection method for objectively identifying the subjectively-reported PB point, and 3) to determine if the parameters are idiosyncratic to an individual/context or are more generally applicable. In the experiment, fifteen participants were asked to manage three concurrent tasks (one primary and two secondary) for 18 minutes. The difficulty of the primary task was manipulated over time to induce PB while the difficulty of the secondary tasks remained static. The participants' task performance data was collected. Three hypotheses were constructed: 1) increasing workload will induce subjectively-identified PB, 2) there exists criteria that identifies the threshold parameters that best matches the subjectively-identified PB point, and 3) the criteria for choosing the threshold parameters is consistent across individuals. The results show that increasing workload can induce subjectively-identified PB, although it might not be generalizable-only 12 out of 15 participants declared PB. The PB detection method based on signal detection analysis was applied to the performance data and the results showed that PB can be identified using the method, particularly when the values of the parameters for the detection method were calibrated individually.

multi-task environment↗
DOE OSTI2020

Pinning of energy transitions of defects, complexes, and surface states in AlGaN alloys

In this work, we determine the dependence of the defect transition energies, electronic bands, and surface charge neutrality levels in AlGaN. With Vacuum level as reference, we show that energy transitions of localized defects and the surface Fermi level are independent of the alloy composition as electronic bands diverge with the increase in the bandgap as a function of alloy composition. The invariance of localized states on the alloy composition creates a convenient internal reference energy with respect to which other energy states may be measured. We demonstrate a higher generality to the universality rule with the independence of deep transition states of otherwise shallow donor type defects [(+1/+3) transition for VN] and defect complexes (C N +Si III ) in addition to the earlier predicted independent nature of mid-gap states when they are either the antibonding state between cationic impurities and host anion or acceptors at anion sites.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Time-Resolved X-ray Emission Spectroscopy and Synthetic High-Spin Model Complexes Resolve Ambiguities in Excited-State Assignments of Transition-Metal Chromophores: A Case Study of Fe-Amido Complexes

To fully harness the potential of abundant metal coordination complex photosensitizers, a detailed understanding of the molecular properties that dictate and control the electronic excited-state population dynamics initiated by light absorption is critical. In the absence of detectable luminescence, optical transient absorption (TA) spectroscopy is the most widely employed method for interpreting electron redistribution in such excited states, particularly for those with a charge-transfer character. The assignment of excited-state TA spectral features often relies on spectroelectrochemical measurements, where the transient absorption spectrum generated by a metal-to-ligand charge-transfer (MLCT) electronic excited state, for instance, can be approximated using steady-state spectra generated by electrochemical ligand reduction and metal oxidation and accounting for the loss of absorptions by the electronic ground state. However, the reliability of this approach can be clouded when multiple electronic configurations have similar optical signatures. Using a case study of Fe(II) complexes supported by benzannulated diarylamido ligands, we highlight an example of such an ambiguity and show how time-resolved X-ray emission spectroscopy (XES) measurements can reliably assign excited states from the perspective of the metal, particularly in conjunction with accurate synthetic models of ligand-field electronic excited states, leading to a reinterpretation of the long-lived excited state as a ligand-field metal-centered quintet state. Furthermore, a detailed analysis of the XES data on the long-lived excited state is presented, along with a discussion of the ultrafast dynamics following the photoexcitation of low-spin Fe(II)-N amido complexes using a high-spin ground-state analogue as a spectral model for the 5 T 2 excited state.

14 SOLAR ENERGY↗
DOE OSTI2025

Instability of Nagaoka State and Quantum Phase Transition via Kinetic Frustration Control

We investigate the Nagaoka-Thouless (NT) ferromagnetic instability in the strongly interacting t-t' Hubbard model by continuously breaking particle-hole symmetry on a tunable square-triangular lattice geometry. We use an analytic approach to show that the fully spin-polarized state becomes unstable to a metastable spin-polaron when the kinetic frustration t'/t exceeds a critical, dimension-dependent value. Large-scale density matrix renormalization group (DMRG) simulations reveal a quantum phase transition from the NT ferromagnet to a spiral spin-density wave, which evolves continuously into the Haerter-Shastry antiferromagnet in the large-frustration limit. Remarkably, this transition remains robust at low but finite hole density, making it accessible in cold-atom and moiré Hubbard platforms under strong interactions. A variational analysis further captures the instability mechanism at finite density via frustration-induced magnon band deformation.

FOS: Physical sciences↗
DOE OSTI2026

Altermagnetism, kagome flat band, and Weyl fermion states in magnetically intercalated transition metal dichalcogenides

Altermagnetic (AM) compounds have recently emerged as a promising platform for realizing unconventional quantum phases, enabled by their unique spin-split band structure at zero net magnetization. Here, we present a first-principles investigation of magnetically intercalated transition metal dichalcogenides (TMDs) of the form XY 4 Z 8 (X = Mn, Fe, Co, Ni, Cr, or V; Y = Nb or Ta; and Z = Se or S), identifying a subset of new versatile AM candidates. Our results establish a systematic correlation between interatomic geometry, quantified by the ratio of interlayer to intralayer spacing, and the magnetic ground states. Systems with A-type antiferromagnetic order exhibit momentum-dependent spin splitting consistent with AM behavior. The combination of the AM spin-splitting and the spin-orbit coupling leads to the emergence of Weyl nodes together with the corresponding topological Fermi arc surface states. Moreover, we identify flat bands near the Fermi level that originate from the intercalant-induced formation of an effective kagome-like sublattice in the TMD layer. These results collectively establish magnetically intercalated TMDs as a promising platform for engineering altermagnetism, flat bands, and Weyl fermions within a single material family, facilitating the development of topological and spintronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Monitoring Redox Processes in Lithium-Ion Batteries by Laboratory-Scale Operando X-ray Emission Spectroscopy

Tracking changes in the chemical state of transition metals in alkali-ion batteries is crucial to understanding the redox chemistry during operation. X-ray absorption spectroscopy (XAS) is often used to follow the chemistry through observed changes in the chemical state and local atomic structure as a function of the state-of-charge (SoC) in batteries. In this study, we utilize an operando X-ray emission spectroscopy (XES) method to observe changes in the chemical state of active elements in batteries during operation. Operando XES and XAS were compared by using a laboratory-scale setup for four different battery systems: LiCoO 2 (LCO), Li[Ni 1/3 Co 1/3 Mn 1/3 ]O 2 (NMC111), Li[Ni 0.8 Co 0.1 Mn 0.1 ]O 2 (NMC811), and LiFePO 4 (LFP) under a constant current charging the battery in 10 h (C/10 charge rate). We show that XES, despite narrower chemical shifts in comparison to XAS, allows us to fingerprint the battery SOC in real time. We further demonstrate that XES can be used to track the change in net spin of the probed atoms by analyzing changes in the emission peak shape. As a test case, the connection between net spin and the local chemical and structural environment was investigated by using XES and XAS in the case of electrochemically delithiated LCO in the range of 2–10% lithium removal.

25 ENERGY STORAGE↗
NASA NTRS1998

Quasi-Periodic Oscillations in Black Hole Candidates as an Indicator of Transition Between Low and High States

By comparing positions on a spectral color-color diagram from 10 black hole candidates (BHCS) observed with Ginga (1354-64, 1826-24, 1630-47, LMC X-1, LMC X-3, GS 2000+25, GS 2023+33, GS 1124-68, Cyg X-1, and GX 339-4) with the observed broad-band noise (0.001- 64 Hz; BBN) and quasi-periodic oscillation (QPO) variability, we find that the so-called "Very High State" is spectrally intermediate to the Soft/High-State and Hard/Low-State. We find a transition point in spectral hardness where the dependence of the BHC QPO centroid frequency (of GS 1124-68 and GX 339-4) on spectral hardness switches from a correlation to an anti-correlation; where the BBN variability switches from High-State to Low-State; and where the spectral hardness of the QPO relative to that of the BBN variability is a maximum. This coincidence of changing behavior in both the QPO and the broad-band variability leads us to hypothesize that the QPO is due to interaction between the physical components which dominate the behaviors of BHCs when they occupy the Hard/Low and Soft/High States. We conclude that these QPO should be observed from BHCs during transition between these two states. Comparison with QPO and BBN behavior observed during the 1996 transition of Cyg X-1 supports this hypothesis. We also report 1-3 Hz QPO observed in GS 2000+25 and Cyg X-1 in the Hard/Low State, and we compare these to the QPO observed in GS 1124-68 and GX 339-4.

Rutledge, Robert E↗
NASA NTRS1997

Algorithms for Performance, Dependability, and Performability Evaluation using Stochastic Activity Networks

Modeling tools and technologies are important for aerospace development. At the University of Illinois, we have worked on advancing the state of the art in modeling by Markov reward models in two important areas: reducing the memory necessary to numerically solve systems represented as stochastic activity networks and other stochastic Petri net extensions while still obtaining solutions in a reasonable amount of time, and finding numerically stable and memory-efficient methods to solve for the reward accumulated during a finite mission time. A long standing problem when modeling with high level formalisms such as stochastic activity networks is the so-called state space explosion, where the number of states increases exponentially with size of the high level model. Thus, the corresponding Markov model becomes prohibitively large and solution is constrained by the the size of primary memory. To reduce the memory necessary to numerically solve complex systems, we propose new methods that can tolerate such large state spaces that do not require any special structure in the model (as many other techniques do). First, we develop methods that generate row and columns of the state transition-rate-matrix on-the-fly, eliminating the need to explicitly store the matrix at all. Next, we introduce a new iterative solution method, called modified adaptive Gauss-Seidel, that exhibits locality in its use of data from the state transition-rate-matrix, permitting us to cache portions of the matrix and hence reduce the solution time. Finally, we develop a new memory and computationally efficient technique for Gauss-Seidel based solvers that avoids the need for generating rows of A in order to solve Ax = b. This is a significant performance improvement for on-the-fly methods as well as other recent solution techniques based on Kronecker operators. Taken together, these new results show that one can solve very large models without any special structure.

Deavours, Daniel D.↗
DOE OSTI2022

Rotational Dynamics and Transition Mechanisms of Surface-Adsorbed Proteins

Assembly of biomolecules at solid-water interfaces requires molecules to traverse complex orientation-dependent energy landscapes through processes that are poorly understood, largely due to the dearth of in-situ single molecule measurements and statistical analyses of the rotational dynamics that define directional selection. Emerging capabilities in high-speed atomic force microscopy and machine learning have allowed us to directly determine the orientational energy landscape and observe and quantify the rotational dynamics for protein nanorods on the surface of muscovite mica under a variety of conditions. Comparisons with kinetic Monte Carlo simulations show that the transition rates between adjacent orientation-specific energetic minima can largely be understood through traditional models of in-plane Brownian rotation across a biased energy landscape, with resulting transition rates that are exponential in the energy-barriers between states. However, transitions between more distant angular states are decoupled from barrier height, with jump-size distributions showing a power-law decay that is characteristic of a non-classical Levy-flight random walk, indicating that large jumps are enabled by alternative modes of motion via activated states. The findings provide new insights into the dynamics of biomolecules at solid-liquid interfaces that lead to self-assembly, epitaxial matching and other orientationally anisotropic outcomes and define a general procedure for exploring such dynamics with implications for hybrid biomolecular-inorganic materials design.

Orientational energy landscapes, Rotational dynami↗
DOE OSTI2024

EverGREEN 2045: An Energy Mix to Decarbonize Washington State

Washington State’s future resource mix is likely to be comprised of intermittent renewables and carbon-free generation including hydropower by 2045. Generation will likely be comprised of wind, solar photovoltaic (PV), batteries, pumped storage hydropower (PSH), existing nuclear power plants, and potentially enhanced geothermal systems and advanced nuclear reactor technologies. To assess the cost and stability of the future resource mix, we partner with X-energy (advanced reactor design) and AltaRock Energy (enhanced geothermal system) for proprietary cost data. After estimating the costs of these two new technologies, we design plausible future resource mix scenarios to meet Washington State’s Clean Energy Transformation Act which transitions the state to carbon-free generation by 2045. We assess the cost and stability of the future resource mix with power system analysis tools, finding revenues are sufficient to cover variable operating and maintenance costs for most technologies providing power in 2030 and 2045, but capacity payments or power purchase agreements will likely be necessary for flexible resources, including enhanced geothermal systems and advanced nuclear reactors, to participate in the future resource mix.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Future Spatially Explicit Patterns of Land Transitions in the United States With Multiple Stressors

Climate change, income and population growth, and changing diets are major drivers of the global food system with implications for land use change. Land use in the U.S. will be affected directly by local and regional forces and indirectly through international trade. In order to investigate the effects of several potential forces on land use changes in the U.S., we advanced capabilities in representing the interactions between natural and human systems by linking a multisectoral and multiregional socio-economic model of the world economy to a model that downscales land use to a 0.5°grid scale. This enables us to translate regional projections of future land use into higher-resolution representations of time-evolving land cover (effectively spatially explicit land use transitions). We applied the framework over the U.S., with a particular interest in the Mississippi River Basin and its four sub-basins, to consider how a range of global drivers affect land use and cover in the target regions. Our results show that under scenarios of high pressure on the world food system a comparative advantage in livestock production amplifies the recent trend toward less cropland and more pastures in the U.S. Under low pressures on the world food system agricultural land is used less intensively. However, there can be key differences among the various land-use transitions at the sub- basin scale. Overall, these results highlighted the need for high resolution details to explicitly understand the implications of land use change on environmental impacts such as carbon storage, soil erosion, chemical use, hydrology, and water quality.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1971

Semiclassical vibration-rotation transition probabilities for motion in molecular state averaged potentials.

Collision-induced vibration-rotation transition probabilities are calculated from a semiclassical three-dimensional model, in which the collision trajectory is determined by the classical motion in the interaction potential that is averaged over the molecular rotational state, and compared with those for which the motion is governed by a spherically averaged potential. For molecules that are in highly excited rotational states, thus dominating the vibrational relaxation rate at high temperature, it is found that the transition probability for rotational state averaging is smaller than that for spherical averaging. For typical collisions, the transition cross section is decreased by a factor of about 1.5 to 2.

Stallcop, J. R.↗
NASA NTRS1973

A shock-tube determination of the CN ground state dissociation energy and electronic transition moments for the CN violet and red band systems

The CN ground state dissociation energy and the sum of squares of the electronic transition moments of the CN violet bands have been simultaneously determined from spectral emission measurements behind incident shock waves. The unshocked test gases were composed of various CO2-CO-N2-Ar mixtures, and the temperatures behind the incident shocks ranged from 3500 to 8000 K. The variation of the electronic transition moment with internuclear separation was found to be small for both the CN violet and red band systems.

Arnold, J. O.↗