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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 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A single-component water-lean post-combustion CO 2 capture solvent with exceptionally low operational heat and total costs of capture – comprehensive experimental and theoretical evaluation

A comprehensive evaluation of a recently developed water-lean amine-based solvent, namely N-(2-ethoxyethyl)-3-morpholinopropan-1-amine (2-EEMPA), has been performed to analyze its post-combustion CO 2 capture performance. This evaluation comprises (1) fundamental characterization of the solvent–CO 2 interaction using vapor–liquid equilibria, kinetics and viscosity measurements; (2) process characterization of the CO 2 capture performance as measured in a laboratory scale continuous flow system and via Aspen Plus® simulation using a flue gas simulant; as well as (3) a full techno economic analysis of the capture process at industrial scale with corresponding projections of critical metrics. This paper summarizes the many parts of this comprehensive evaluation and shows how the various parts come together to empower validated conclusions about its process performance. Notably, it is projected that this solvent can operate at a regeneration heat rate of 2.0 GJ per tonne CO 2 for post-combustion capture, and at a total cost of capture of $50.6/tonne CO 2 . Overall, with further process optimization significant reductions in the capture cost are predicted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Nonadiabatic coupling of the dynamical structure to the superconductivity in YSr 2 Cu 2.75 Mo 0.25 O 7.54 and Sr 2 CuO 3.3

A crucial issue in cuprates is the extent and mechanism of the coupling of the lattice to the electrons and the superconductivity. Here we report Cu K edge extended X-ray absorption fine structure measurements elucidating the internal quantum tunneling polaron (iqtp) component of the dynamical structure in two heavily overdoped superconducting cuprate compounds, tetragonal YSr 2 Cu 2.75 Mo 0.25 O 7.54 with superconducting critical temperature, T c = 84 K and hole density p = 0.3 to 0.5 per planar Cu, and the tetragonal phase of Sr 2 CuO 3.3 with T c = 95 K and p = 0.6. In YSr 2 Cu 2.75 Mo 0.25 O 7.54 changes in the Cu-apical O two-site distribution reflect a sequential renormalization of the double-well potential of this site beginning at T c , with the energy difference between the two minima increasing by ~6 meV between T c and 52 K. Sr 2 CuO 3.3 undergoes a radically larger transformation at T c , >1-Å displacements of the apical O atoms. The principal feature of the dynamical structure underlying these transformations is the strongly anharmonic oscillation of the apical O atoms in a double-well potential that results in the observation of two distinct O sites whose Cu–O distances indicate different bonding modes and valence-charge distributions. The coupling of the superconductivity to the iqtp that originates in this nonadiabatic coupling between the electrons and lattice demonstrates an important role for the dynamical structure whereby pairing occurs even in a system where displacements of the atoms that are part of the transition are sufficiently large to alter the Fermi surface. The synchronization and dynamic coherence of the iqtps resulting from the strong interactions within a crystal would be expected to influence this process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

New Apparatus for Neutron Capture Measurements on Extra Small Radioactive Samples: The DICER Instrument at LANSCE

We report the neutron capture cross section, the probability per unit area a neutron is absorbed by a nucleus followed by the emission of gamma ray(s), is an important quantity in several fields such as astrophysics, nuclear criticality safety, radiochemical diagnostics, nuclear medicine, nuclear forensics and nuclear security. Accurate knowledge of how neutrons interact with matter is a crucial component to understand physical processes in depth. A great example is the understanding of how our universe was created, a quest that requires accurate modeling in which neutron capture cross sections are a key ingredient

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

The three-way junction structure of the HIV-1 PBS-segment binds host enzyme important for viral infectivity

HIV-1 reverse transcription initiates at the primer binding site (PBS) in the viral genomic RNA (gRNA). Although the structure of the PBS-segment undergoes substantial rearrangement upon tRNALys3 annealing, the proper folding of the PBS-segment during gRNA packaging is important as it ensures loading of beneficial host factors. DHX9/RNA helicase A (RHA) is recruited to gRNA to enhance the processivity of reverse transcriptase. Because the molecular details of the interactions have yet to be defined, we solved the solution structure of the PBS-segment preferentially bound by RHA. Evidence is provided that PBS-segment adopts a previously undefined adenosine-rich three-way junction structure encompassing the primer activation stem (PAS), tRNA-like element (TLE) and tRNA annealing arm. Disruption of the PBS-segment three-way junction structure diminished reverse transcription products and led to reduced viral infectivity. Because of the existence of the tRNA annealing arm, the TLE and PAS form a bent helical structure that undergoes shape-dependent recognition by RHA double-stranded RNA binding domain 1 (dsRBD1). Mutagenesis and phylogenetic analyses provide evidence for conservation of the PBS-segment three-way junction structure that is preferentially bound by RHA in support of efficient reverse transcription, the hallmark step of HIV-1 replication.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Significance of the structural configuration of B2 disorder in Co and Ti based Heusler alloys

We investigate here structural (at local and global levels) and transport properties for 𝑋 2 ⁢MnAl (𝑋= Co and Ti). Additionally, the magnetic properties were also studied for Ti 2 ⁢MnAl. Our x-ray diffraction results show that both the compounds stabilize in B2 disordered phase with cubic structure of 𝑃⁢𝑚⁢$\overline{3}$⁢𝑚 space group. Further, the structural configuration of the above disordered phase for both the compounds was identified using combined studies of x-ray absorption spectroscopy and multiple scattering calculations at the transition metal 𝐾 edges. Upon such identification, in the case of Co 2 ⁢Mn 1−𝑦⁢ Cr 𝑦 ⁢Al (𝑦= 0, 0.05, 0.1, 0.2) with change in 𝑦, we are able to establish a better connection quantitatively between the inverse of Mn-Co bonds and peak in the temperature-dependent resistivity. This highlights the crucial importance of a detailed understanding of the nature of B2 disorder. In the case of 𝑦=0, in the temperature range of study, the resistivity is driven by the functional form associated with (a) three-dimensional enhanced electron-electron Coulomb interaction scattering mechanism and (b) an unconventional one-magnon process. For Ti 2 ⁢MnAl, the transport shows metallic glasslike behavior at high temperature, while at low temperature it follows both the Cote-Meisel's model and quantum correction model. In this compound, the magnetic studies suggest the formation of superparamagnetic clusters in the paramagnetic matrix at low temperatures. Our density functional theory results are in line with the transport and magnetic properties. In literature, the spin polarization percentage (𝑃) for 𝑋= Co in B2 disordered phase is 76%. However, the present results emphasize the fact that in B2 disordered phase, the value of 𝑃 can range from 90% to 71% depending on the structural configuration introduced by swapping of the atomic positions of Mn and Al. For the compound under study, the value of percentage spin polarization obtained ranges between 82% to 85%. In addition, we also identify the origin of the difference in the shape of the Mn 3⁢𝑑 density of states for both the alloys. In conclusion, our results for 𝑋= Co alloy highlights the importance of identifying the specific structural configuration associated with a particular disorder category especially in the estimation of 𝑇 𝑐 and 𝑃 and for 𝑋= Ti, the physical properties can be tuned by varying the position of 𝐸 𝐹 and thereby its utilization in device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quantum advantage for noisy channel discrimination

Many quantum mechanical experiments can be viewed as multiround interactive protocols between known quantum circuits and an unknown quantum process. Fully quantum “coherent” access to the unknown process is known to provide an advantage in many discrimination tasks compared to when only incoherent access is permitted, but it is unclear if this advantage persists when the process is noisy. Here, we show that a quantum advantage can be maintained when distinguishing between two noisy single-qubit rotation channels. Numerical and analytical calculations reveal a distinct transition between the performance of fully coherent and fully incoherent protocols as a function of noise strength. Moreover, the size of the region of coherent quantum advantage shrinks inverse polynomially in the number of channel uses, and in an intermediate regime an improved strategy is a hybrid of fully coherent and fully incoherent subroutines. The fully coherent protocol is based on quantum signal processing, suggesting a generalizable algorithmic framework for the study of quantum advantage in the presence of realistic noise.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Direct evidence of the dominant role of multiphoton permanent-dipole transitions in strong-field dissociation of NO 2 +

We study laser-induced dissociation of a metastable NO 2+ ion-beam target into N + +O + , focusing on the prominent contribution by molecules breaking parallel to the polarization at high peak laser intensity (~10 15 W/cm 2 ). Our experimental results and time-dependent Schrödinger equation calculations show that, contrary to commonly held intuition that electronic transitions always prevail, the dominant process underlying this highly aligned dissociation is a multiphoton permanent-dipole transition involving only the electronic ground state and leading to its vibrational continuum. Strong-field permanent-dipole transitions should thus be considered generally, as they may play a significant role in other heteronuclear molecules. Moreover, their role should only grow in importance for longer wavelengths, a trending direction in ultrafast laser studies.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Enhanced beam-beam modeling to include longitudinal variation during weak-strong simulation

Beam-beam interactions pose substantial challenges in the design and operation of circular colliders, significantly affecting their performance. In particular, the weak-strong simulation approach is pivotal for investigating single-particle dynamics during the collider design phase. This paper evaluates the limitations of existing models in weak-strong simulations, noting that while they accurately account for energy changes due to slingshot effects, they fail to incorporate longitudinal coordinate changes ( z variation). To address this gap, we introduce two novel transformations that enhance Hirata’s original framework by including both z variation and slingshot effect-induced energy changes. Through rigorous mathematical analysis and extensive weak-strong simulation studies, we validate the efficacy of these enhancements in achieving a more precise simulation of beam-beam interactions. Our results reveal that although z variation constitutes a higher-order effect and does not substantially affect the emittance growth rate within the specific design parameters of the Electron-Ion Collider, the refined model offers improved accuracy, particularly in scenarios involving the interaction between beam-beam effects and other random diffusion processes, as well as in simulations incorporating realistic lattice models. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Interlayer coherence in superconductor bilayers

We investigate the possibility and implications of interlayer coherence in electrically isolated superconducting bilayers. We find that in a mean-field approximation bilayers can have superconducting and excitonic order simultaneously if repulsive interactions between layers are sufficiently strong. The excitonic order implies interlayer phase coherence and can be studied in a representation of symmetric and antisymmetric bilayer states. When both orders are present we find several solutions of the mean-field equations with different values of the the symmetric and antisymmetric state pair amplitudes. The mixed state necessarily has nonzero pair amplitudes for electrons in different layers in spite of the repulsive interlayer interactions, and these are responsible for spatially indirect Andreev reflection processes in which an incoming electron in one layer can be reflected as a hole in the opposite layer. Furthermore, we evaluate layer diagonal and off-diagonal current-voltage relationships that can be used to identify this state experimentally.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Rearrangement collision theory of phonon-driven exciton dissociation

Understanding the processes governing the dissociation of excitons to free charge carriers in semiconductors and insulators is of central importance for photovoltaic applications. Dyson's S-matrix formalism provides a framework for computing scattering rates between quasiparticle states derived from the same underlying Hamiltonian, often reducing to familiar Fermi's “golden rule” like expressions at first order. By presenting a rigorous formalism for multichannel scattering, we extend this approach to describe scattering between composite quasiparticles and, in particular, the process of exciton dissociation mediated by the electron-phonon interaction. Subsequently, we derive rigorous expressions for the exciton dissociation rate, a key quantity of interest in optoelectronic materials, which enforce correct energy conservation and may be readily used in ab initio calculations. We apply our formalism to a three-dimensional model system to compare temperature-dependent exciton rates obtained for different scattering channels.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Large inverse Faraday effect for Rydberg states of free atoms and isolated donors in semiconductors

We report on the induction of magnetization in Rydberg systems by means of the inverse Faraday effect and propose the appearance of the effect in two such systems: Rydberg atoms proper and shallow dopants in semiconductors. Rydberg atoms are characterized by a large orbital radius. This large radius gives such excited states a large angular moment, which when driven with circularly polarized light translates to a large effective magnetic field $\mathscr{B}$ eff . We calculate this effect to generate effective magnetic fields of O⁡(1⁢ µ⁢T)×($\frac{ω}{1THz}$) -1 ⁢ ($\frac{\mathscr{I}}{10Wcm^{-2}}$)⁢n 4 in the Rydberg states of atoms such as Rb and Cs for off-resonant photon beams with frequency ω and intensity $\mathscr{I}$ expressed in units of the denominators and n the principal quantum number. Additionally, terahertz spectroscopy of phosphorus-doped silicon reveals a large cross section for excitation of shallow dopants to Rydberg-like states, which even for small n have the potential to be driven similarly with circularly polarized light to produce an even larger magnetization. Our theoretical calculations estimate $\mathscr{B}$ eff as O⁡(10 2 T) for Si:P with a beam intensity of 10 8 Wcm -2 .

36 MATERIALS SCIENCE↗
DOE OSTI2025

Enhancing charge ratio sensitivity to hadronization effects via jet selections on resolved SoftDrop splitting

The study of quantum chromodynamics (QCD) at ultrarelativistic energies can be performed in a controlled environment through lepton-hadron deep inelastic scatterings. In such collisions, the high-energy partonic emissions that follow from the ejected hard partons are accurately described by perturbative QCD. However, the lower energy scales at which quarks and gluons experience color confinement, i.e., hadronization mechanism, fall outside the validity regions for perturbative calculations, requiring phenomenological models tuned to data to describe it. As such, hadronization physics cannot be currently derived from first principles alone. Monte Carlo event generators are useful tools to describe these processes as they simulate both the perturbative and the nonperturbative interactions, with model-dependent energy scales that control parton dynamics. This work employs jets—experimental reconstructions of final-state particles likely to have a common partonic origin—to inspect this transition further. Although originally proposed to circumvent hadronization effects, we show that jets can be utilized as probes of nonperturbative phenomena via their substructure. The charge correlation ratio was recently shown to be sensitive to hadronization effects. Our work further improves this sensitivity to nonperturbative scales by introducing a new selection based on the relative placement of the within the clustering tree, defined as the unclustering that resolves the jet’s leading charged particles. Published by the American Physical Society 2025

Apolinário, Liliana (ORCID:0000000335009681)↗
DOE OSTI2020

Autoionization and Dressing of Excited Excitons by Free Carriers in Monolayer WSe 2

We experimentally demonstrate dressing of the excited exciton states by a continuously tunable Fermi sea of free charge carriers in a monolayer semiconductor. It represents an unusual scenario of two-particle excitations of charged excitons previously inaccessible in conventional material systems. We identify excited state trions, accurately determine their binding energies in the zero-density limit for both electron- and hole-doped regimes, and observe emerging many-body phenomena at elevated doping. Combining experiment and theory we gain access to the intra-exciton coupling facilitated by the interaction with free charge carriers. We provide evidence for a process of autoionization for quasiparticles, a unique scattering pathway available for excited states in atomic systems. Finally, we demonstrate a complete transfer of the optical transition strength from the excited excitons to dressed Fermi-polaron states as well as the associated light emission from their nonequilibrium populations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Deep potential molecular dynamics simulations of ion-enhanced etching of silicon by atomic chlorine

The continued development of plasma-assisted processing techniques requires a fundamental understanding of plasma-surface interactions. Molecular dynamics (MD) simulations have been employed to complement experimental studies and better understand the properties of such systems. Recently, machine learning (ML) methods have enabled the development of ab initio-based interatomic potentials, which can be generalized to complex combinations of multiple atom types. In this work, we use ML potentials developed using the Deep Potential Molecular Dynamics (DeepMD) framework to provide a model of ion-enhanced etching of Si by Cl atoms. We demonstrate the importance of proper selection of the training data set to the accuracy of the DeepMD model and compare our results to MD results using empirical potentials, as well as to experimental measurements. Exposure of undoped Si at 300 K to thermal Cl atoms yields a steady-state Cl coverage of 1.25 monolayers, which is slightly lower than the value obtained in previous experimental studies. Predictions of Si etch yields by simultaneous Cl atom and Ar + ion impacts as a function of ion energy, neutral to ion flux ratio, and angle of incidence of the ions are in reasonably good agreement with classical MD results and experimental measurements. Finally, etch yields and SiCl x mixed layer thicknesses during simultaneous bombardment of the Si(100) surface by Cl atoms and Cl + ions are in good agreement with experimental data. In conclusion, the present work is a necessary condition for the extension of the DeepMD procedure to more complex systems of interest in plasma-surface interactions.

Artificial neural networks↗
DOE OSTI2023

The role of CenKR in the coordination of Rhodobacter sphaeroides cell elongation and division

ABSTRACT Cell elongation and division are essential aspects of the bacterial life cycle that must be coordinated for viability and replication. The impact of misregulation of these processes is not well understood as these systems are often not amenable to traditional genetic manipulation. Recently, we reported on the CenKR two-component system (TCS) in the Gram-negative bacterium Rhodobacter sphaeroides that is genetically tractable, widely conserved in α-proteobacteria, and directly regulates the expression of components crucial for cell elongation and division, including genes encoding subunit of the Tol-Pal complex. In this work, we show that overexpression of cenK results in cell filamentation and chaining. Using cryo-electron microscopy (cryo-EM) and cryo-electron tomography (cryo-ET), we generated high-resolution two-dimensional (2D) images and three-dimensional (3D) volumes of the cell envelope and division septum of wild-type cells and a cenK overexpression strain finding that these morphological changes stem from defects in outer membrane (OM) and peptidoglycan (PG) constriction. By monitoring the localization of Pal, PG biosynthesis, and the bacterial cytoskeletal proteins MreB and FtsZ, we developed a model for how increased CenKR activity leads to changes in cell elongation and division. This model predicts that increased CenKR activity decreases the mobility of Pal, delaying OM constriction, and ultimately disrupting the midcell positioning of MreB and FtsZ and interfering with the spatial regulation of PG synthesis and remodeling. IMPORTANCE By coordinating cell elongation and division, bacteria maintain their shape, support critical envelope functions, and orchestrate division. Regulatory and assembly systems have been implicated in these processes in some well-studied Gram-negative bacteria. However, we lack information on these processes and their conservation across the bacterial phylogeny. In R. sphaeroides and other α-proteobacteria, CenKR is an essential two-component system (TCS) that regulates the expression of genes known or predicted to function in cell envelope biosynthesis, elongation, and/or division. Here, we leverage unique features of CenKR to understand how increasing its activity impacts cell elongation/division and use antibiotics to identify how modulating the activity of this TCS leads to changes in cell morphology. Our results provide new insight into how CenKR activity controls the structure and function of the bacterial envelope, the localization of cell elongation and division machinery, and cellular processes in organisms with importance in health, host-microbe interactions, and biotechnology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Disruption of histone acetylation homeostasis reveals multilayered chromatin regulation for transcriptional resiliency

Background Epigenetic modifications, nucleosome occupancy, and three-dimensional chromatin architecture collectively create a multi-layered, highly interactive regulatory system for controlling genomic functionality. Dysregulation of epigenetic processes leads to a plethora of abnormalities including disease states. Therapies focused on epigenetic modulation can alter gene expression to correct dysfunction, though the perpetuation of these states and the relationships among chromatin regulatory layers is not well understood. Results Here, we investigated global and local chromatin structural and functional responses after acute histone deacetylase inhibitor treatment (suberoylanilide hydroxamic acid) in lung cancer cells across time. Treatment substantially increased global histone acetylation resulting in a pervasive but not distinctive signature. The spread of acetylation did not significantly impact global chromatin accessibility, and nucleosome remodeling largely occurred at finer scales in functionally relevant genomic regions. Indeed, both H 3 K 4 trimethylation, a mark of active transcription, and gene expression changes were altered in a controlled locus-specific manner, suggesting aberrant acetylation indirectly leads to balanced and bidirectional gene expression profiles from tighter regulation of other chromatin features. HDACi treatment induced (13%) genomic rearrangement in chromatin compartmentalization and moderate weakening of topologically associating domains. Conclusions Continuous wavelet analysis of these features demonstrates that scale-dependent, locus-specific factors influence the relationship between chromatin architecture and functional output, suggesting that regulation of transcription and nucleosome remodeling is not entirely (nor linearly) dependent upon large scale compartment exchange. Structural and functional responses are most pronounced early after treatment with partial persistence of differential local chromatin features and expression later in time; this highlights the plasticity of chromatin regulation, which may have implications for the efficacy of epigenetic treatments. These results demonstrate the effectiveness of multi-layered regulation of transcription: in resilient systems, disruption of one chromatin feature does not distort the regulation of other features in supporting a transcriptional program that allows for survival.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Pixel Array Germanium Detectors for Nuclear Physics (Final Technical Report)

The Department of Energy (DOE) Office of Nuclear Physics supports the development and maintenance of germanium gamma-ray detector arrays at national laboratories and universities. Germanium gamma-ray detectors provide state-of-the-art gamma-ray energy resolution, making them critical for gamma-ray and x-ray spectroscopy in Nuclear Physics. Furthermore, detector segmentation and charge-signal waveform processing enables 3-dimensional (3D) measurement of gamma-ray interaction locations needed for the highest-fidelity Nuclear Physics experiments. Attaining and maintaining excellent gamma-ray energy resolution depends largely on the naturally excellent charge-collection properties of germanium crystals. However, the optimal method for achieving the best practical 3D spatial resolution within the detector volume at high counting rates is less clear.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

GREET-Based Interactive Life-Cycle Assessment of Biofuel Pathways: User Manual

An interactive, web-based tool was developed to streamline the process design for biofuel pathways that the Department of Energy’s (DOE) Bioenergy Technologies Office (BETO) is developing. The tool utilizes the latest life-cycle analysis (LCA) data in the Greenhouse gases, Regulated Emissions, and Energy use in Technologies (GREET) model developed by Argonne National Laboratory (Argonne National Laboratory, 2021). It provides techno-economic analysis (TEA) modelers with a interative interface that generates real-time LCA results based on life-cycle inventory (LCI) data and generates useful insights into key emissions drivers. Economic implications of the LCA results are also included in the tool. Overall, the tool aims to assist TEA researchers with the development of economically viable and environmentally beneficial biofuel technologies. This manual introduces the interface and analysis capabilities of the tool.

09 BIOMASS FUELS↗