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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Communication: Thermal unimolecular decomposition of syn-CH 3 CHOO: A kinetic study

The thermal decomposition of syn-ethanal-oxide (syn-CH 3 CHOO) through vinyl hydrogen peroxide (VHP) leading to hydroxyl radical is characterized using a modification of the HEAT thermochemical protocol. The isomerization step of syn-CH 3 CHOO to VHP via a 1,4 H-shift, which involves a moderate barrier of 72 kJ/mol, is found to be rate determining. A two-dimensional master equation approach, in combination with semi-classical transition state theory, is employed to calculate the time evolution of various species as well as to obtain phenomenological rate coefficients. This work suggests that, under boundary layer conditions in the atmosphere, thermal unimolecular decomposition is the most important sink of syn-CH 3 CHOO. Thus, the title reaction should be included into atmospheric modeling. Here, the fate of cold VHP, the intermediate stabilized by collisions with a third body, has also been investigated

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

Designing a quantum-accurate machine-learning potential to enable large-scale simulations of deuterium under shock

Large-scale molecular dynamics of deuterium under shock can elucidate kinetic processes vital to the target design in inertial confinement fusion and high-energy-density experiments. However, modeling the complex evolution of this material from an insulating molecular state at ambient pressure to an ionized, atomic fluid under strong shock is beyond the capability of simple pair and even bond order potentials. We thus train a quantum-accurate and broadly transferable machine-learning interatomic potential for deuterium using the Chebyshev Interaction Model for Efficient Simulations framework. We show that due to an improved description of the molecular-to-atomic transition, our model is able to better reproduce the ab initio equation of state, radial distribution functions, and principal Hugoniot than bond order potentials. This represents an important step toward large-scale quantum-accurate and nonequilibrium simulations of complicated systems under dynamic changes including phase transitions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Molecular dynamics of laser-assisted decomposition of unstable molecules at the surface of carbon nanotubes: case study of CH 2 (NO 2 ) 2 on CNT(4,0)

In this study, photoreactions of the dinitromethane molecule noncovalently adsorbed on the (4, 0) carbon nanotube (CNT) have been investigated by time-dependent, excited-state molecular dynamics, which takes into account simultaneous evolution of electronic excitation and nuclear positions under periodic optical excitations. It is found that desorption of molecular adsorbate from CNT surface can be controlled by UV-vis photoexcitations. In addition, it is shown that the presence of CNT substrate facilitates photodecomposition of the adsorbate molecule, related to optically controlled explosion. This model demonstrates potential of photoinduced charge transfer between the adsorbate and substrate, which can affect efficiency of desorption and decomposition reactions. This process has a potential use as a remote trigger for larger scale detonations, or as a mechanism for ‘cleaning’ CNTs of unwanted functionalisation.

Disrud, Brendon↗
DOE OSTI2017

How does the cosmic large-scale structure bias the Hubble diagram?

The Hubble diagram is one of the cornerstones of observational cosmology. It is usually analysed assuming that, on average, the underlying relation between magnitude and redshift matches the prediction of a Friedmann-Lemaître-Robertson-Walker model. However, the inhomogeneity of the Universe generically biases these observables, mainly due to peculiar velocities and gravitational lensing, in a way that depends on the notion of average used in theoretical calculations. In this article, we carefully derive the notion of average which corresponds to the observation of the Hubble diagram. We then calculate its bias at second-order in cosmological perturbations, and estimate the consequences on the inference of cosmological parameters, for various current and future surveys. We find that this bias deeply affects direct estimations of the evolution of the dark-energy equation of state. However, errors in the standard inference of cosmological parameters remain smaller than observational uncertainties, even though they reach percent level on some parameters; they reduce to sub-percent level if an optimal distance indicator is used.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Galactic echoes

Gaia has revealed a variety of substructures in the phase space of stars in the Solar neighbourhood, including the vertical ‘Snail’ $(z, v_z)$ in space. Such substructures are often interpreted as the incompletely phase-mixed response of the disc stars to a single perturbation, such as an impulsive encounter with a satellite galaxy. In this paper, we consider the possibility that such structures contain manifestations of phase-space echoes. First established in plasma physics in the 1960s, echoes arise when a collisionless system is perturbed twice: the macroscopic responses to both perturbations mix to small scales in phase space, whereupon they couple non-linearly, producing a third macroscopic ‘echo’ response without the need for a third perturbation. We derive the galactic analogue of the plasma echo theory using angle-action variables and apply it to a one-dimensional model of vertical motion in the Milky Way. We verify the predicted echo behaviour using idealized test particle simulations, both with and without the inclusion of diffusion through orbital scattering off molecular clouds. While we conclude that the Gaia Snail itself is unlikely a (pure) echo effect, the basic physics we uncover is sufficiently generic that we expect phase-space echoes to be common in disc galaxies.

Galaxy: evolution↗
DOE OSTI2020

Charge-density-wave melting in the one-dimensional Holstein model

We study the Holstein model of spinless fermions, which at half filling exhibits a quantum phase transition from a metallic Tomonaga-Luttinger liquid phase to an insulating charge-density-wave (CDW) phase at a critical electron-phonon coupling strength. In our work, we focus on the real-time evolution starting from two different types of initial states that are CDW ordered: (i) ideal CDW states with and without additional phonons in the system and (ii) correlated ground states in the CDW phase. We identify the mechanism for CDW melting in the ensuing real-time dynamics and show that it strongly depends on the type of initial state. We focus on the far-from-equilibrium regime and emphasize the role of electron-phonon coupling rather than dominant electronic correlations, thus complementing a previous study of photoinduced CDW melting [H. Hashimoto and S. Ishihara, Phys. Rev. B 96, 035154 (2017)]. The numerical simulations are performed by means of matrix-product-state based methods with a local basis optimization (LBO). Within these techniques, one rotates the local (bosonic) Hilbert spaces adaptively into an optimized basis that can then be truncated while still maintaining a high precision. In this work, we extend the time-evolving block decimation (TEBD) algorithm with LBO, previously applied to single-polaron dynamics, to a half-filled system. We demonstrate that in some parameter regimes, a conventional TEBD method without LBO would fail. Furthermore, we introduce and use a ground-state density-matrix renormalization group method for electron-phonon systems using local basis optimization. In our examples, we account for up to M ph =40 bare phonons per site by working with O(10) optimal phonon modes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Coupled Hubbard ladders at weak coupling: Pairing and spin excitations

The Hubbard model provides a simple framework in which one can study how certain aspects of the electronic structure of strongly interacting systems can be tuned to optimize the superconducting pairing correlations and how these changes affect the mechanisms giving rise to them. Here we use a weak-coupling random phase approximation to study a two-dimensional Hubbard model with a unidirectional modulation of the hopping amplitudes as the system evolves from the uniform square lattice to an array of weakly coupled two-leg ladders. We find that the pairing correlations retain their dominant d x 2 - y 2- wavelike structure and that they are significantly enhanced for a slightly modulated lattice. This enhancement is traced backed to an increase in the strength of the spin-fluctuation pairing interaction due to favorable Fermi surface nesting in the modulated system. We then use a random-phase approximation BCS framework to examine the evolution of the neutron resonance in the superconducting state. We find that it changes only weakly for moderate modulations, but breaks up into two distinct resonances at incommensurate wave vectors in the limit of weakly coupled ladders.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Influence of magnetism and correlation on the spectral properties of doped Mott insulators

Unraveling the nature of the doping-induced transition between a Mott insulator and a weakly correlated metal is crucial to understanding novel emergent phases in strongly correlated materials. Here, for this purpose, we study the evolution of spectral properties upon doping Mott insulating states by utilizing the cluster perturbation theory on the Hubbard and t – J -like models. Specifically, a quasifree dispersion crossing the Fermi level develops with small doping, and it eventually evolves into the most dominant feature at high doping levels. Although this dispersion is related to the free-electron hopping, our study shows that this spectral feature is, in fact, influenced inherently by both electron-electron correlation and spin-exchange interaction: the correlation destroys coherence, while the coupling between spin and mobile charge restores it in the photoemission spectrum. Due to the persistent impact of correlations and spin physics, the onset of gaps or the high-energy anomaly in the spectral functions can be expected in doped Mott insulators.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Influence of the tensor interaction on heavy-ion fusion cross sections

The tensor interaction has a measurable effect on the fusion cross sections of nuclei spanning the nuclear chart. The effect comes from both static effects present in the ground state and dynamic processes arising from the time evolution of the system. This motivates the development of a modern Skyrme parameter set that includes all time-odd and tensor terms and that studies moving forward should include the tensor force to ensure a more robust and complete description of nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

β -decay study of Kr 94

β decay of neutron-rich nuclide 94 Kr was reinvestigated by means of a high resolution on-line mass separator and β – γ spectroscopy. In total 22 γ-ray transitions were assigned to the decay of 94 Kr, and a new isomeric state was identified. The new information allows us to build detailed levels systematics in a chain of odd-odd rubidium isotopes and draw conclusions on nuclear structure for some of the observed states. Furthermore, the discussed level structure affects the evolution of β-decay half-lives for neutron-rich selenium, krypton, and strontium isotopes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Holographic thermalization with initial long range correlation

Here, we studied the evolution of the Wightman correlator in a thermalizing state modeled by AdS 3 -Vaidya background. A prescription was given for calculating the Wightman correlator in coordinate space without using any approximation. For equal-time correlator , we obtained an enhancement factor v 2 due to long range correlation present in the initial state. This was missed by previous studies based on geodesic approximation. Moreover, we found that the long range correlation in initial state does not lead to significant modification to thermalization time as compared to known results with generic initial state. We also studied the spatially integrated Wightman correlator and showed evidence on the distinction between long distance and small momentum physics for an out-of-equilibrium state. We also calculated the radiation spectrum of particles weakly coupled to O and found that lower frequency mode approaches thermal spectrum faster than high frequency mode.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Flat-space quantum gravity in the AdS / CFT correspondence

Motivated by the task of understanding microscopic dynamics of an evolving black hole, we present a scheme describing gauge-fixed continuous time evolution of quantum gravitational processes in asymptotically flat spacetime using the algebra of conformal field theory operators. This allows us to study the microscopic dynamics of the Hawking emission process, although obtaining a full S-matrix may require a modification of the minimal scheme. The role of the operator product expansion is to physically interpret the resulting time evolution by decomposing the Hilbert space of the states for the entire system into those for smaller subsystems. We translate the picture of an evaporating black hole previously proposed by the authors into predictions for nonperturbative properties of the conformal field theories that have weakly coupled dual gravitational descriptions. Finally, we also discuss a possible relationship between the present scheme and a reference frame change in the bulk.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Hidden sector hydrogen as dark matter: Small-scale structure formation predictions and the importance of hyperfine interactions

Here, we study the atomic physics and the astrophysical implications of a model in which the dark matter is the analog of hydrogen in a secluded sector. The self interactions between dark matter particles include both elastic scatterings as well as inelastic processes due to a hyperfine transition. The self-interaction cross sections are computed by numerically solving the coupled Schrödinger equations for this system. We show that these self interactions exhibit the right velocity dependence to explain the low dark matter density cores seen in small galaxies while being consistent with all constraints from observations of clusters of galaxies. For a viable solution, the dark hydrogen mass has to be in 10--100 GeV range and the dark fine-structure constant has to be larger than 0.02. Precisely for this range of parameters, we show that significant cooling losses may occur due to inelastic excitations to the hyperfine state and subsequent decays, with implications for the evolution of low-mass halos and the early growth of supermassive black holes. Cooling from excitations to higher n levels of dark hydrogen and subsequent decays is possible at the cluster scale, with a strong dependence on halo mass. We show that the minimum halo mass is in the range of 10 3.5 to 10 7 M ⊙ for the viable regions of parameter space, significantly larger than the typical predictions for weakly-interacting dark matter models. Finally, this pattern of observables in cosmological structure formation is unique to this model, making it possible to rule in or rule out hidden sector hydrogen as a viable dark matter model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Enhanced Production of Λ b 0 Baryons in High-Multiplicity p p Collisions at s = 13 TeV

The production rate of Λ b 0 baryons relative to B 0 mesons in p p collisions at a center-of-mass energy s = 13 TeV is measured by the LHCb experiment. The ratio of Λ b 0 to B 0 production cross sections shows a significant dependence on both the transverse momentum and the measured charged-particle multiplicity. At low multiplicity, the ratio measured at LHCb is consistent with the value measured in e + e − collisions, and increases by a factor of ∼ 2 with increasing multiplicity. At relatively low transverse momentum, the ratio of Λ b 0 to B 0 cross sections is higher than what is measured in e + e − collisions, but converges with the e + e − ratio as the momentum increases. These results imply that the evolution of heavy b quarks into final-state hadrons is influenced by the density of the hadronic environment produced in the collision. Comparisons with several models and implications for the mechanisms enforcing quark confinement are discussed. © 2024 CERN, for the LHCb Collaboration 2024 CERN

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Fluctuations in Hill’s equation parameters and application to cosmic reheating

Cosmic inflation provides a compelling framework for explaining several observed features of our Universe, but its viability depends on an efficient reheating phase that converts the inflaton’s energy into Standard Model particles. This conversion often proceeds through nonperturbative mechanisms such as parametric resonance, which is described by Hill’s equation. In this work, we investigate how stochastic fluctuations in the parameters of Hill’s equation can influence particle production during reheating. We show that such fluctuations can arise from couplings to light scalar fields and can significantly alter the stability bands in the resonance structure, thereby enhancing the growth of fluctuations and broadening the region of efficient energy transfer. Using random matrix theory and stochastic differential equations, we decompose the particle growth rate into deterministic and noise-induced components and demonstrate analytically and numerically that even modest noise leads to substantial particle production in otherwise stable regimes. Furthermore, these results suggest that stochastic effects can robustly enhance the efficacy of reheating across a wide swath of parameter space, with implications for early Universe cosmology, UV completions involving multiple scalar fields, and the resolution of the cosmological moduli problem.

Cosmology↗
DOE OSTI2018

Forecasting and Early Warning for Adversarial Targeting in Industrial Control Systems

A new feature-based forecasting framework of abnormalities is presented for early warning for cyber-physical control systems. The abnormalities may refer to intelligent cyber-attacks or naturally occurring faults and failures. Techniques presented here are aimed at protecting against unauthorized intrusions as well as fault prevention. Time series signals from system monitoring nodes are converted to features using feature discovery techniques. The feature behavior for each monitoring node is characterized in the form of decision boundaries, separating normal and abnormal space with operating data collected from the plant or by running virtual models of the plant. A set of ensemble state-space models are constructed for representing feature evolution in time-domain, where the ensembles are selected using Gaussian Mixture Model (GMM) clustering. The forecasted outputs are anticipated time-evolution of features, computed by applying an adaptive Kalman predictor to each ensemble model. The overall features forecast is then obtained through dynamic ensemble averaging. This is done by projecting evolution of feature vector to future times in a receding horizon fashion. The features forecast are compared to the decision boundary to estimate if/when the feature vectors will cross the boundary. Simulation results in a high fidelity GE gas turbine platform, show the effectiveness of our approach for forecasting abnormalities.

42 ENGINEERING↗
DOE OSTI2022

A sensitive and specific genetically-encoded potassium ion biosensor for in vivo applications across the tree of life

Potassium ion (K + ) plays a critical role as an essential electrolyte in all biological systems. Genetically-encoded fluorescent K + biosensors are promising tools to further improve our understanding of K + -dependent processes under normal and pathological conditions. Here, we report the crystal structure of a previously reported genetically-encoded fluorescent K + biosensor, GINKO1, in the K + -bound state. Using structure-guided optimization and directed evolution, we have engineered an improved K + biosensor, designated GINKO2, with higher sensitivity and specificity. We have demonstrated the utility of GINKO2 for in vivo detection and imaging of K + dynamics in multiple model organisms, including bacteria, plants, and mice.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

New Baryon State N'(1720)3/2+ from the CLAS pi^+pi^--p Photo- and Electroproduction Data

Combined studies of exclusive meson photo- and electroproduction have extended the capabilities in the search for new excited states of the nucleon, the so called ?missing? resonances. New excited state of the nucleon, N?(1720)3/2+ has been observed in the combined studies of the pi^+pi^-p photo- and electroproduction off protons data measured with the CLAS detector at Jlab. The results on the new baryon state observation will be presented and discussed in the talk. A successful description of the pi^+pi^-p photo- and electroproduction data achieved with independent from photon virtualities (Q^2) mass, total and partial hadronic decay widths of N?(1720)3/2^+ state offers a strong evidence for the existence of this new resonance. Currently, N?(1720)3/2^+ resonance is the only observed new baryon state for which the results on Q^2-evolution of the electroexcitation amplitudes have become available. They offer an insight into the ?missing? resonance structure for the first time. Future analyses of the N?(1720)3/2^+ electroexcitation amplitudes will shed light on the particular structural features of ?missing? resonances which made their observation so challenging for decades

Mokeev, Viktor↗