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DOE OSTI2021

Dual-pace transient heat conduction in vertically aligned carbon nanotube arrays induced by structure separation

Vertically aligned arrays of carbon nanotubes (CNTs) are attractive for a wide range of macroscopic applications which can exploit the remarkable properties of individual nanotubes. In this work, an abnormal behavior of CNT bundles in heat conduction is discovered under the transient electro-thermal characterization. The measured voltage change over the sample shows a dual-pace thermal response (DTR), which could not be fitted using a single thermal diffusivity heat transfer model. Instead, two thermal diffusivities are determined from the DTR phenomenon. Three rounds of cryogenic experiments are conducted to investigate the physics behind DTR phenomenon. It starts to emerge when the temperature is reduced to a certain level. After two rounds of cryogenic experiments, the DTR phenomenon becomes permanent from 295 K to 10 K. The nano-scale structure separation induced by the increased thermal strain leads to macroscale structure separation, which results in two parallel heat conduction paths responsible for the DTR phenomenon. By building a new parallel heat transfer model taking both the transient and steady-state electrical and thermal response into consideration, the area ratio of separated CNTs is determined. Furthermore, this result uncovers the existence of coiled morphology and nano-structure evolution of CNTs under cryogenic state and its effect on thermal and electrical transport, especially on their transient behaviors. Knowledge of the thermal transport in these CNTs arrays is important considering the fact that transient thermal response strongly affects their mechanical, optical, and electrical behaviors.

42 ENGINEERING↗

DOE OSTI2017

A single-column particle-resolved model for simulating the vertical distribution of aerosol mixing state: WRF-PartMC-MOSAIC-SCM v1.0

Abstract. The PartMC-MOSAIC particle-resolved aerosol model was previously developed to predict the aerosol mixing state as it evolves in the atmosphere. However, the modeling framework was limited to a zero-dimensional box model approach without resolving spatial gradients in aerosol concentrations. This paper presents the development of stochastic particle methods to simulate turbulent diffusion and dry deposition of aerosol particles in a vertical column within the planetary boundary layer. The new model, WRF-PartMC-MOSAIC-SCM, resolves the vertical distribution of aerosol mixing state. We verified the new algorithms with analytical solutions for idealized test cases and illustrate the capabilities with results from a 2-day urban scenario that shows the evolution of black carbon mixing state in a vertical column.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2000

Thermal and Driven Stochastic Growth of Langmuir Waves in the Solar Wind and Earth's Foreshock

Statistical distributions of Langmuir wave fields in the solar wind and the edge of Earth's foreshock are analyzed and compared with predictions for stochastic growth theory (SGT). SGT quantitatively explains the solar wind, edge, and deep foreshock data as pure thermal waves, driven thermal waves subject to net linear growth and stochastic effects, and as waves in a pure SGT state, respectively, plus radiation near the plasma frequency f(sub p). These changes are interpreted in terms of spatial variations in the beam instability's growth rate and evolution toward a pure SGT state. SGT analyses of field distributions are shown to provide a viable alternative to thermal noise spectroscopy for wave instruments with coarse frequency resolution, and to separate f(sub p) radiation from Langmuir waves.

Cairns, Iver H.↗

DOE OSTI2025

Nonlinear Alfvén instability simulation and EP transport for ITER reversed shear (steady-state) and monotonic q-profile regimes *

The nonlinear evolution and dynamics of energetic particle (EP) driven instabilities in both steady-state (reversed shear q-profile) and monotonic q-profile regimes of ITER are examined using the global gyro-Landau closure model FAR3d. Both neutral beam and alpha components are included, leading to synergistic effects between the two populations. In order to maintain computational feasibility, the present nonlinear simulation includes all toroidal mode numbers ranging from n = 0 to 15. It cannot be excluded that n’s above this range could introduce larger linear growth rates; however, as indicated from the results, the n = 0 to 15 range is sufficient to provide a strong linear drive and significant nonlinear transport effects. While the toroidal mode numbers n = 6,13 dominate the linear instability growth phase, nonlinear energy transfers in the saturated phase reverse this trend, leading to the dominance of lower n’s in the saturated phase of the simulation. Zonal flow structure generation and EP density flattening are further consequences of the nonlinear phase. The density profile flattening is caused by collectively driven EP radial transport fluxes, which have non-local characteristics. Instantaneous alpha particle transport fluxes are significant (Γ α ~ 2 x 10 20 m –2 s –1 ) for the reversed shear regime and lower (Γ α ~ 1.1 x 10 20 m –2 s –1 ) for the monotonic q-profile case.

AE↗

DOE OSTI2017

Influence of alloying element Zn on the microstructural, mechanical and corrosion properties of binary Mg-Zn alloys after severe plastic deformation

Highlights: • Mg-Zn alloys are processed by equal channel angular pressing with back-pressure. • The α-Mg matrix consists of highly deformed and partially recrystallized areas. • Zn concentration varies in the α-Mg matrix by up to 2 at.%. • The alloys exhibit mechanical anisotropy and a significant increase in strength. • Equal channel angular pressing increases corrosion rate of Mg-Zn alloys. - Abstract: This work presents an analysis of the microstructural, mechanical and corrosion properties of two binary Mg-Zn alloys. Mg-6 wt%Zn and Mg-12 wt%Zn cast alloys were subjected to annealing followed by quenching and processed via equal channel angular pressing with applied back-pressure (ECAP-BP). After ECAP-BP, both alloys were thoroughly examined and showed partially recrystallized and highly deformed areas. High-angle annular dark-field imaging revealed a difference in Zn content across the α-Mg matrix of the Mg-12 wt%Zn after ECAP-BP due to the growth of MgZn{sub 2} nanoparticles. Electron energy-loss spectroscopy (EELS) was carried out to qualify an average Zn content in these areas, and a variation in Zn content up to 2 at.% was found. Compression tests revealed mechanical anisotropy and a significant increase in the strength of both alloys after ECAP-BP. The yield strength, σ{sub 02}, was in the range from 269 to 385 MPa depending on the composition and compression axis. The initial state alloys showed yield strengths, σ{sub 02}, of only 75–150 MPa but improved ductility. The corrosion rates of the Mg-Zn alloys in the initial state, evaluated using a hydrogen evolution method in NaCl solution, were higher for Mg-12 wt%Zn. The corrosion rates of both alloys after ECAP-BP were higher than those of the initial state. Light microscopy observations did not reveal any preference for corrosion propagation, including transcrystalline, intercrystalline or interphase corrosion, in any of the materials.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Time-Evolving Chirality Loss in Molecular Photodissociation Monitored by X-ray Circular Dichroism Spectroscopy

In this work, the ultrafast photoinduced chirality loss of 2-iodobutane is studied theoretically by time- and frequency-resolved X-ray circular dichroism (TRXCD) spectroscopy. Following an optical excitation, the iodine atom dissociates from the chiral center, which we capture by quantum non-adiabatic molecular dynamics simulations. At variable time delays after the pump, the resonant X-ray pulse selectively probes the iodine and carbon atom involved in the chiral dissociation through a selected core-to-valence transition. The TRXCD signal at the iodine L 1 edge accurately captures the timing of C–I photodissociation and thereby chirality loss, c.a 70 fs. The strong electric dipole–electric quadrupole (ED–EQ) response makes this signal particularly sensitive to vibronic coherence at the high X-ray regime. At the carbon K-edges, the signals monitor the molecular chirality of the 2-butyl radical photoproduct and the spin state of the iodine atom. The ED–EQ response is masked under the strong electric dipole-magnetic dipole response, making this signal intuitive for the electronic population. The evolution of the core electronic states and its chiral sensitivity is discussed. Overall, the element-specific TRXCD signal provides a detailed picture of molecular dynamics and offers a unique sensitive window into the time-dependent chirality of molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Real time evolution for ultracompact Hamiltonian eigenstates on quantum hardware

In this work we present a detailed analysis of variational quantum phase estimation (VQPE), a method based on real-time evolution for ground and excited state estimation on near-term hardware. We derive the theoretical ground on which the approach stands, and demonstrate that it provides one of the most compact variational expansions to date for solving strongly correlated Hamiltonians. At the center of VQPE lies a set of equations, with a simple geometrical interpretation, which provides conditions for the time evolution grid in order to decouple eigenstates out of the set of time evolved expansion states, and connects the method to the classical filter diagonalization algorithm. Further, we introduce what we call the unitary formulation of VQPE, in which the number of matrix elements that need to be measured scales linearly with the number of expansion states, and we provide an analysis of the effects of noise which substantially improves previous considerations. The unitary formulation allows for a direct comparison to iterative phase estimation. Our results mark VQPE as both a natural and highly efficient quantum algorithm for ground and excited state calculations of general many-body systems. We demonstrate a hardware implementation of VQPE for the transverse field Ising model. Further, we illustrate its power on a paradigmatic example of strong correlation (Cr2 in the SVP basis set), and show that it is possible to reach chemical accuracy with as few as ~50 timesteps.

Klymko, Katherine↗

DOE OSTI2026

Transitions, Dynamics, and Driven States in Quantum Magnets (Final Report Revised)

Transitions into unusual electronic, optical, and magnetic states at the absolute zero of temperature display special properties that teach us about fundamental quantum mechanics and also underlie important technologies. These so-called quantum phase transitions intertwine the static and dynamical responses of the materials changing state. They are extremely sensitive to the effects of disorder and etch in high relief the role of quantum fluctuations. There are ample questions remaining about the character of such transitions and the nature of the competing quantum states. There are also opportunities to drive quantum materials out of equilibrium, with the possibility of new types of correlated and coherent order, and new ways to access the dynamical evolution of ground and excited states. We have investigated how the order develops in time and space, and the nature of the final configurations. We are able to compare and contrast classical and quantum excitations in our experimental system of choice, and thereby can trace the relative speed by which the system settles into its lowest-energy ground state. This comparison of quantum and classical annealing protocols lies at the heart of strategies for harnessing the power of quantum computers dedicated to optimization problems. A combination of magnetic susceptibility measurements at finite frequency where the magnetic spins are queried by an external ac field, dc magnetometry measurements that characterize the macroscopic strength of magnetic order and its resistance to change, noise measurements that reveal the microscopic fluctuations of the spins as they prepare to change state, and microwave spectroscopy to look at the response of both the electronic and nuclear degrees of freedom, have been performed as functions of temperature, magnetic field, frequency, excitation amplitude, magnetic spin concentration, and disorder. This combination of probes addresses issues of stability over time, overlap between spin states, the ability of the spins to respond independently or coherently, and the promise of control on the nanometer length scale. The research reported here provides insights into fundamental quantum physics. It also addresses the question of how best to use complex systems, such as magnetic solids, to stably process quantum information.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1986

Generalized energetics for linear and nonlinear symmetric instabilities

The generalized energy conservation integral is applied to linear and nonlinear symmetric instabilities (SIs) and conditional symmetric instabilities (CSIs) in uniform and nonuniform basic states. The generalized energy conservation integral for linear SI in nonuniform basic state is refined to include initial thermal-inertial perturbations. A generalized conservation integral is derived for a nonlinear SI with uniform and nonuniform basic states. The integral reveals that: (1) the stability conditions of nonlinear and linear SI are not the same; (2) when the basic state is symmetrically stable the nonlinear evolution of a symmetric disturbance is energetically bounded by its initial energy; and (3) when the basic state is symmetrically unstable the growth of the symmetric perturbation is approximated by the linear SI theory. Precipitative heating is incorporated into the generalized energy integral for nonlinear CSI; the relation between nonlinear evolution of a CSI circulation and precipitative heating is examined.

Xu, Q.↗

NASA NTRSDate not supplied

AEGIS: Autonomous Entity Global Intelligence System for Urban Air Mobility

This paper presents a global intelligence system that synthesizes aerial vehicles’ real-time physical data, planned actions, and historical behavior into engineered data frames representing the collective state of the airspace and suitable for efficient machine learning consumption. These data frames are then learnt by a deep neural net to build a prediction model that estimates the expected evolution path of the current state, thereby identifying potential future conflicts. This approach lends itself to an automated early warning system that the aerial vehicles can implement onboard with a suitable edge computing module more efficiently and effectively than non-AI methods, and eventually take preventive or corrective measures towards self/collaborative resolution of the issues. Contrary to a centralized early warning system where all vehicles’ task-space eventually converges to a global optimum state, the presented distributed global intelligence system brings in a balance between local utility functions of each vehicle and the global operating framework. This contributes to effectively handle the potential massive scaling in urban air mobility in the near future.

Artificial Intelligence↗

DOE OSTI2017

Evolution of a proto-neutron star with a nuclear many-body equation of state: Neutrino luminosity and gravitational wave frequencies

In a core-collapse supernova, a huge amount of energy is released in the Kelvin-Helmholtz phase subsequent to the explosion, when the proto-neutron star cools and deleptonizes as it loses neutrinos. Most of this energy is emitted through neutrinos, but a fraction of it can be released through gravitational waves. We model the evolution of a proto-neutron star in the Kelvin-Helmholtz phase using a general relativistic numerical code, and a recently proposed finite temperature, many-body equation of state; from this we consistently compute the diffusion coefficients driving the evolution. To include the many-body equation of state, we develop a new fitting formula for the high density baryon free energy at finite temperature and intermediate proton fraction. Here, we estimate the emitted neutrino signal, assessing its detectability by present terrestrial detectors, and we determine the frequencies and damping times of the quasinormal modes which would characterize the gravitational wave signal emitted in this stage.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2018

Payload Operations Center - Lessons from Commercial Engagement

The International Space Station (ISS) Payload Operations and Integration Center (POIC) at NASA's Marshall Space Flight Center (MSFC) in Huntsville, Alabama, United States, has gone through an evolution from supporting exclusively government ISS users to providing 50% (or more) of their support to commercial users. At the same time, they have expanded ground and facility operations to support a United States Orbital Segment crew expansion from three to four astronauts allowing an additional of 34 hours crew time per week. These additional hours are dedicated to utilization and have already surpassed the 100 hour peak weekly milestone in July 2018. This paper discusses the Center's changes in planning, staffing, coordination, and operations while addressing topics from the addition of secondary flight control positions to dynamic operations product reviews. MSFC's Human Exploration and Development Operations Office, which manages payload operations, seeks through this paper to highlight the higher priority commercial users now receive in replanning and in additional crew time.

Watkins, Bobby J.↗

DOE OSTI2025

Impurity-induced moment freezing in NaFe x⁢ Ru 1–x O 2

We report the impact of magnetic impurity substitution on the quantum disordered magnetic ground state of NaRuO 2 . Local S = 5/2 moments are introduced into the frustrated triangular lattice of J eff = 1/2 Ru moments via Fe substitution in NaFe x⁢ Ru 1–x O 2 , and the evolution of the magnetic ground state is reported. Local spin freezing associated with conventional spin-glass behavior is observed upon Fe substitution, marking an impurity-induced freezing of the primarily dynamic magnetic ground state in NaRuO 2 . Furthermore, local Fe moments induce a Curie-Weiss magnetic behavior in the uniform magnetic susceptibility, and the local moment magnitude is best described by dynamic Ru moments polarized about impurity sites. Furthermore, our results establish an impurity-doping phenomenology consistent with inherently dynamic moments in NaRuO 2 that are pinned by local magnetic impurities, similar to “swiss cheese” models of impurity-substituted copper oxides.

36 MATERIALS SCIENCE↗

NASA NTRS1979

On the effects of higher convection modes on the thermal evolution of small planetary bodies

The effects of higher modes of convection on the thermal evolution of a small planetary body is investigated. Three sets of models are designed to specify an initially cold and differentiated, an initially hot and differentiated, and an initially cold and undifferentiated Moon-type body. The strong temperature dependence of viscosity enhances the thickening of lithosphere so that a lithosphere of about 400 km thickness is developed within the first billion years of the evolution of a Moon-type body. The thermally isolating effect of such a lithosphere hampers the heat flux out of the body and increases the temperature of the interior, causing the solid-state convection to occur with high velocity so that even the lower modes of convection can maintain an adiabatic temperature gradient there. It is demonstrated that the effect of solid-state convection on the thermal evolution of the models may be adequately determined by a combination of convection modes up to the third or the fourth order harmonic. The inclusion of higher modes does not affect the results significantly.

Arkani-Hamed, J.↗

DOE OSTI2023

Unveiling the Mechanical and Electrochemical Evolution of Nanosilicon Composite Anodes in Sulfide-Based All-Solid-State Batteries

The utilization of silicon anodes in all-solid-state lithium batteries provides good prospects for facilitating high energy density. However, the compatibility of sulfide solid-state electrolytes (SEs) with Si and carbon is often questioned due to potential decomposition. Here, in this paper, operando X-ray absorption near-edge structure (XANES) spectroscopy, ex situ scanning electron microscopy (SEM), and ex situ X-ray nanotomography (XnT) are utilized to investigate the chemistry and structure evolution of nano-Si composite anodes. Results from XANES demonstrate a partial decomposition of SEs during the first lithiation stage, which is intensified by the presence of carbon. Nevertheless, the performances of first three cycles in Si–SE–C are stable, which proves that the generated media is ionically conductive. XnT and SEM results show that the addition of SEs and carbon improves the structural stability of the anode, with fewer pores and voids. A chemo-elasto-plastic model reveals that SEs and carbon buffer the volume expansion of Si, thus enhancing mechanical stability. The balance between the pros and cons of SEs and carbon in enhancing reaction kinetics and structural stability enables the Si composite anode to demonstrate the highest Si utilization with higher specific capacities and a better rate than pure Si and Si composite anodes with only SEs.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Nuclear structure of 157 Sm via 𝛽−decay of 157 Pm

Excited states of the neutron-rich nucleus 157 Sm were populated through the 𝛽−decay of 157 Pm , which has a tentatively assigned ground-state spin and parity of 𝐽 𝜋 =(5/2 − ). Over 30 levels have been observed, 16 of which are new, and over 45 new 𝛾-ray transitions have been placed in the level scheme. An evolution in the ground-state configurations for 𝑁 = 95 nuclei from 5/2 − ⁢[523] (Er/Yb), to 5/2 + ⁢[642] (Dy), to 3/2 − ⁢[521] (Sm/Gd) can be explained based on increasing deformation from 𝑍 = 70 to 𝑍 = 62 and the fact that these three orbitals are energetically close to each other at deformations near 𝛽 2 ≈ 0.25–0.3. Finally, tentative spin and parity assignments are made for most of the states below 1500 keV based on the decay properties of the levels and using excitation-energy systematics of the various orbitals observed in 𝑁 = 95 nuclei.

beta decay↗

DOE OSTI2024

Nuclear structure of 157 Sm via β – decay of 157 Pm

Excited states of the neutron-rich nucleus 157 Sm were populated through the β – decay of 157 Pm, which has a tentatively assigned ground-state spin and parity of J π = (5/2 – ). Over 30 levels have been observed, 16 of which are new, and over 45 new γ-ray transitions have been placed in the level scheme. An evolution in the ground-state configurations for N = 95 nuclei from 5/2 – [523] (Er/Yb), to 5/2 + [642] (Dy), to 3/2 – [521] (Sm/Gd) can be explained based on increasing deformation from Z = 70 to Z = 62 and the fact that these three orbitals are energetically close to each other at deformations near β 2 ≈ 0.25 – 0.3. Tentative spin and parity assignments are made for most of the states below 1500 keV based on the decay properties of the levels and using excitation-energy systematics of the various orbitals observed in N = 95 nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Diagonal isometric form for tensor network states in two dimensions

Isometric tensor network states (isoTNS) generalize the isometric form of the one-dimensional matrix product states to tensor networks in two and higher dimensions. Here, we introduce an alternative isometric form for isoTNS by incorporating auxiliary tensors to represent the orthogonality hypersurface. We implement the time evolving block decimation algorithm on this new isometric form and benchmark the method by computing ground states and the real time evolution of the transverse field Ising model in two dimensions on large square lattices of up to 1250 sites. Our results demonstrate that isoTNS can efficiently capture the entanglement structure of two-dimensional area law states. The short-time dynamics is also accurately reproduced even at the critical point. Our isoTNS formulation further allows for a natural extension to different lattice geometries, such as the honeycomb or kagome lattice.

2-dimensional systems↗