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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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NASA NTRS1972

Thermal evolution of the moon.

The thermal history and current state of the lunar interior are investigated using constraints imposed by recent geological and physical data. Theoretical temperature models are computed taking into account different initial conditions, heat sources, differentiation and simulated convection. To account for the early formation of the lunar highlands, the time duration of magmatism and present-day temperatures estimated from lunar electrical conductivity profiles, it is necessary to restrict initial temperatures and abundances of radioactive elements. Successful models require that the outer half of the moon initially heated to melting temperatures, probably due to rapid accretion. Differentiation of radioactive heat sources toward the lunar surface occurred during the first 1.6 billion years. Temperatures in the outer 500 km are currently low, while the deep interior (radius less than 700 to 1000 km) is warmer than 1000 C, and is of primordial material.

Toksoz, M. N.↗
NASA NTRS1971

Variable photosynthetic units, energy transfer and light-induced evolution of hydrogen in algae and bacteria.

The present state of knowledge regarding the truly photochemical reactions in photosynthesis is considered. Nine-tenths of the available knowledge is of a biochemical nature. Questions regarding the activities of the chlorophyll system are examined. The simplest photochemical response observed in living hydrogen-adapted algal cells is the release of molecular hydrogen, which continues even after all other known natural reactions have been eliminated either by heating or the action of poisons.

Gaffron, H.↗
NASA NTRS1975

A model for the evolution of opaques in mare lavas

The apparent 'reduced' state of the opaque mineral assemblages of mare basalts has led to various hypotheses on their origin through reduction by various media. A model is developed whereby the presence of trivalent titanium (Ti/3+/) and metallic iron in mare lavas at low oxygen fugacities automatically leads to the production of the observed assemblages by cooling near the mare basalt solidus. The 'reduced' assemblages may evolve isochemically at oxygen fugacities near the iron-ilmenite-ferropseudobrookite buffer by a reaction of the form Fe(2+)+2 Ti(3+) = metallic iron +2 Ti(4+).

Haselton, J. D.↗
NASA NTRS2010

Galactic Black Holes in the Hard State: A Multi-Wavelength View of Accretion and Ejection

The canonical hard state is associated with emission from all three fundamental accretion components: the accretion disk, the hot accretion disk corona and the jet. On top of these, the hard state also hosts very rich temporal variability properties (low frequency QPOs in the PDS, time lags, long time scale evolution). Our group has been working on the major questions of the hard state both observationally (with mult i-wavelength campaigns using RXTE, Swift, Suzaku, Spitzer, VLA, ATCA, SMARTS) and theoretically (through jet models that can fit entire SEDs). Through spectral and temporal analysis we seek to determine the geometry of accretion components, and relate the geometry to the formation and emission from a jet. In this presentation I will review the recent contributions of our group to the field, including the Swift results on the disk geometry at low accretion rates, the jet model fits to the hard state SEDs (including Spitzer data) of GRO J1655-40, and the final results on the evolution of spectral (including X-ray, radio and infrared) and temporal properties of elected black holes in the hard states. I will also talk about impact of ASTROSAT to the science objective of our group.

Kalemci↗
DOE OSTI2024

High-fidelity dimer excitations using quantum hardware

The quantum simulation of entangled spin systems can play a central role in quantum magnetic materials discovery. Additionally, the simulation of spectroscopic signatures, such as the dynamical structure factor accessed in inelastic neutron scattering (INS), necessitates a long timescale for circuit evolution. This is because the energy resolution is directly related to the time over which the circuit could be meaningfully evolved. However, canonical Trotterization requires deep circuits precluding such long-time evolution—even for a small number of qubits. Here, in this study, we demonstrate “direct” resource efficient fast-forwarding (REFF) measurements with short-depth circuits that can be used to capture longer time dynamics of spin Hamiltonians. We showcase the results of the dynamics of a quantum spin dimer, the basic quantum unit of emergent many-body spin systems, whose density of states we simulate accurately. The long temporal evolution and measurement of the two-spin correlation functions enable the calculation of the dynamical structure factor S⁡(Q = 0, ω) measured in the neutron scattering cross-section. We exhibit the clarity of the triplet gap and the triplet splitting of the quantum dimer with class-leading fidelity that enables comparison to experimental neutron data. Our results on current circuit hardware outline an important workflow to predict and benchmark against the outputs of INS experiments of quantum magnets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Two-qudit geometric phase evolution under dephasing

In this work, we study a bipartite system composed by a pair of entangled qudits under dephasing, showing how the dynamics can be decoupled into two main sectors. In one of them, the concurrence of the effective state needed to compute the geometric phase generally decays to zero at asymptotic times. Of course, an evolution restricted to this sector can occur or not, depending on the initial state. Among the possibilities, there is a maximally entangled qutrit state (MES) that undergoes a restricted evolution. In this case, instead of decaying to zero, the concurrence as well as the geometric phase signal a transition to an effective two-qubit MES at asymptotic times. Next, we obtain the analytic solution to the master equation for a general initial two-qutrit state, and identify a whole class of decoherence free states. The associated observables, evolving in the presence of the environment, are robust against decoherence regardless of the coupling constants and operating weights. Among them, we obtained all the MES states which are robust against decoherence. The enhanced stability properties around them provides a strategy to minimize the effects of the environment on fractional topological phases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Learning Distributed Geometric Koopman Operator for Sparse Networked Dynamical Systems

Koopman operator theory provides an alternative to study nonlinear networked dynamical systems by mapping the state space to an abstract higher dimensional space where the system evolution is linear. Recent works show the application of graph neural networks (GNNs) to learn state to object-centric embeddings and achieve centralized block-wise computation of Koopman operator (KO) under additional assumptions on the underlying agents properties and constraints on the KO structure. However, the computational complexity of learning the Koopman increases exponentially for networked systems where the number of possible system states grows in a combinatorial fashion with the number of nodes. The learning challenge is further amplified for sparse networks by two factors: 1) sample sparsity for learning the Koopman operator in the non-linear space, and 2) the divergence in the dynamics of individual nodes or from one subgraph to another. Our work aims to address these challenge by formulating the representation learning of networked dynamical systems into a multi-agent paradigm and learning the Koopman operator in a distributive manner. The computational as well as performance advantages of distributed Koopman is predominant for sparse networks whereas for fully connected networks, it is shown to coincide with the centralized one. The empirical study on rope system, network of oscillators and a synthetic power system show comparable and superior performance along with computational benefits with the state-of-the-art methods.

Mukherjee, Sayak↗
DOE OSTI2023

Birth of the Hydrated Electron via Charge-Transfer-to-Solvent Excitation of Aqueous Iodide

A primary means to generate hydrated electrons in laboratory experiments is excitation to the charge-transfer-to-solvent (CTTS) state of a solute such as I – (aq), but this initial step in the genesis of e – (aq) has never been simulated directly using ab initio molecular dynamics. Here, we report the first such simulations, combining ground- and excited-state simulations of I – (aq) with a detailed analysis of fluctuations in the Coulomb potential experienced by the nascent solvated electron. What emerges is a two-step picture of the evolution of e – (aq) starting from the CTTS state: I – (aq) + hν → I –* (aq) → I • (aq) + e – (aq). Notably, the equilibrated ground state of e – (aq) evolves from I –* (aq) without any nonadiabatic transitions, simply as a result of solvent reorganization. The methodology used here should be applicable to other photochemical electron transfer processes in solution, an important class of problems directly relevant to photocatalysis and energy transfer.

Carter-Fenk, Kevin↗
DOE OSTI2023

In operando neutron imaging characterizations of all-solid-state batteries

The surge in electric vehicle demand has propagated the extensive application of lithium-ion batteries (LIBs) in recent years. Gaining significant traction due to their promising high-energy density and elevated safety over traditional LIBs, all-solid-state Li batteries (ASLBs) have nonetheless been faced with hurdles relating to battery performance. These include concerns with interfacial compatibility, structural stability, Li dendrite inhibition, and large-scale manufacturing. To tackle these issues, it is necessary to employ advanced characterization methods to comprehend the intrinsic mechanisms within ASLBs. In this article, we advocate for the use of neutron imaging as a nondestructive approach for the operando visualization of ASLBs. We draw comparisons with other operando visualization strategies, underline the benefits of neutron imaging, and discuss its potential applicability in the scrutiny of all-solid-state Li metal batteries and all-solid-state Li-sulfur batteries. Neutron imaging provides valuable insights into the dynamics of Li concentration, reaction mechanisms, and transport constraints in ASLBs. These insights are pivotal in contributing to the evolution of high-performance all-solid-state batteries.

25 ENERGY STORAGE↗
DOE OSTI2018

Structure and Evolution of Mesoscale Convective Systems: Sensitivity to Cloud Microphysics in Convection‐Permitting Simulations Over the United States

Abstract Regional climate simulations over the continental United States were conducted for the 2011 warm season using the Weather Research and Forecasting model at convection‐permitting resolution (4 km) with two commonly used microphysics parameterizations (Thompson and Morrison). Sensitivities of the simulated mesoscale convective system (MCS) properties and feedbacks to large‐scale environments are systematically examined against high‐resolution geostationary satellite and 3‐D mosaic radar observations. MCS precipitation including precipitation amount, diurnal cycle, and distribution of hourly precipitation intensity are reasonably captured by the two simulations despite significant differences in their simulated MCS properties. In general, the Thompson simulation produces better agreement with observations for MCS upper level cloud shield and precipitation area, convective feature horizontal and vertical extents, and partitioning between convective and stratiform precipitation. More importantly, Thompson simulates more stratiform rainfall, which agrees better with observations and results in top‐heavier heating profiles from robust MCSs compared to Morrison. A stronger dynamical feedback to the large‐scale environment is therefore seen in Thompson, wherein an enhanced mesoscale vortex behind the MCS strengthens the synoptic‐scale trough and promotes advection of cool and dry air into the rear of the MCS region. The latter prolongs the MCS lifetimes in the Thompson relative to the Morrison simulations. Hence, different treatment of cloud microphysics not only alters MCS convective‐scale dynamics but also has significant impacts on their macrophysical properties such as lifetime and precipitation. As long‐lived MCSs produced 2–3 times the amount of rainfall compared to short‐lived ones, cloud microphysics parameterizations have profound impact in simulating extreme precipitation and the hydrologic cycle.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Evolution of lithium ordering with (de)-lithiation in β-LiVOPO 4 : insights through solid-state NMR and first principles DFT calculations

The lithium-ion battery cathode material β-VOPO 4 is capable of intercalating more than one Li ion per transition metal ion due to the accessibility of both the V 5+ /V 4+ and V 4+ /V 3+ redox couples at ~4.5 V and ~2.3 V vs. Li, respectively, giving a theoretical capacity greater than ~300 mA h g -1 . The ability to perform full and reversible two Li-ion intercalation in this material, however, has been a matter of debate and the poor crystallinity of the fully lithiated phase has thus far precluded its complete structural characterisation by conventional diffraction-based methods. In this work, 7 Li and 31 P NMR spectroscopy, in combination with first principles DFT calculations, indicate that chemical lithiation results in a single phase β-Li 2 VOPO 4 exhibiting a complex Li ordering scheme with lithium ions occupying multiple disordered environments. 2D NMR 7 Li correlation experiments were used to deduce the most likely Li ordering for the β-Li 2 VOPO 4 phase from amongst several DFT optimised structures. In contrast, electrochemically lithiated β-Li 2- x VOPO 4 discharged to 1.6 V exhibits, in addition to β-Li 2 VOPO 4 , a β-Li 1.5 VOPO 4 phase. Additionally, the existence of β-Li 1.5 VOPO 4 is not reflected in the flat galvanostatic charge and discharge curves nor is evident from diffraction-based methods due to the very close structural similarity between the β-Li 1.5 VOPO 4 phase and β-Li 2 VOPO 4 phases. We demonstrate that solid state NMR spectroscopy, in combination with DFT results, provides a powerful tool for identifying intermediate states formed during charge/discharge of these complex phosphates as these phases can be distinguished from the end member phases primarily by the nature of the lithium ordering.

25 ENERGY STORAGE↗
DOE OSTI2021

High Entropy Alloys: Irradiation

High entropy alloys (HEAs) have been considered as structural materials for nuclear applications due to their promising mechanical properties and radiation resistance. For this purpose, irradiation-induced defect evolution and microstructure change have been characterized to evaluate the irradiation performance of different HEAs. This article reviews recent advances in understanding the irradiation response of HEAs, including the effect of disordered states on the defect energy landscape and defect evolution, irradiation-induced microstructure changes, void swelling, phase stability, mechanical properties under irradiation, as well as the He irradiation effects.

Zhao, Shijun↗
NASA NTRS1993

Numerical simulation of stability and stability control of high speed compressible rotating couette flow

The nonlinear temporal evolution of disturbances in compressible flow between infinitely long, concentric cylinders is investigated through direct numerical simulations of the full, three-dimensional Navier-Stokes and energy equations. Counter-rotating cylinders separated by wide gaps are considered with supersonic velocities of the inner cylinder. Initially, the primary disturbance grows exponentially in accordance with linear stability theory. As the disturbances evolve, higher harmonics and subharmonics are generated in a cascading order eventually reaching a saturation state. Subsequent highly nonlinear stages of the evolution are governed by the interaction of the disturbance modes, particularly the axial subharmonics. Nonlinear evolution of the disturbance field is characterized by the formation of high-shear layers extending from the inner cylinder towards the center of the gap in the form of jets similar to the ejection events in transitional and turbulent wall-bounded shear flows.

Biringen, Sedat↗
DOE OSTI2023

Pre-equilibrium evolution of conserved charges with initial conditions in the ICCING Monte Carlo event generator

Heavy-ion collisions can be well described through relativistic viscous hydrodynamics, but questions still remain when hydrodynamics is applicable because the initial state may begin very far from equilibrium. Thus, a pre-equilibrium evolution phase is used to bridge the gap between the initial state and hydrodynamics. KøMPøST is one such pre-equilibrium model that propagates the energy-momentum tensor by decomposing it into the background and fluctuations around that background, whose evolution is captured by Green's functions. We extend this formalism to include conserved charges and calculate the corresponding nonequilibrium Green's functions in the relaxation-time approximation. The ICCING algorithm initializes conserved charges in the initial state by sampling $g$ → $q$$\overline{q}$ splitting probabilities and is, thus, perfectly positioned to implement Green's functions for charge propagation. As a result, we show that this method alters the initial-state charge geometries and is applicable in central to mid-central collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Metallofullerene photoswitches driven by photoinduced fullerene-to-metal electron transfer

We report on the discovery and detailed exploration of the unconventional photo-switching mechanism in metallofullerenes, in which the energy of the photon absorbed by the carbon cage π-system is transformed to mechanical motion of the endohedral cluster accompanied by accumulation of spin density on the metal atoms. Comprehensive photophysical and electron paramagnetic resonance (EPR) studies augmented by theoretical modelling are performed to address the phenomenon of the light-induced photo-switching and triplet state spin dynamics in a series of Y x Sc 3-x N@C 80 (x = 0–3) nitride clusterfullerenes. Variable temperature and time-resolved photoluminescence studies revealed a strong dependence of their photophysical properties on the number of Sc atoms in the cluster. All molecules in the series exhibit temperature-dependent luminescence assigned to the near-infrared thermally-activated delayed fluorescence (TADF) and phosphorescence. The emission wavelengths and Stokes shift increase systematically with the number of Sc atoms in the endohedral cluster, whereas the triplet state lifetime and S 1 –T 1 gap decrease in this row. For Sc 3 N@C 80 , we also applied photoelectron spectroscopy to obtain the triplet state energy as well as the electron affinity. Spin distribution and dynamics in the triplet states are then studied by light-induced pulsed EPR and ENDOR spectroscopies. The spin–lattice relaxation times and triplet state lifetimes are determined from the temporal evolution of the electron spin echo after the laser pulse. Well resolved ENDOR spectra of triplets with a rich structure caused by the hyperfine and quadrupolar interactions with 14 N, 45 Sc, and 89 Y nuclear spins are obtained. The systematic increase of the metal contribution to the triplet spin density from Y 3 N to Sc 3 N found in the ENDOR study points to a substantial fullerene-to-metal charge transfer in the excited state. These experimental results are rationalized with the help of ground-state and time-dependent DFT calculations, which revealed a substantial variation of the endohedral cluster position in the photoexcited states driven by the predisposition of Sc atoms to maximize their spin population.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Exploring the effect of ELM and code-coupling frequencies on plasma and material modeling of dynamic recycling in divertors

Abstract Integrated modeling of plasma-surface interactions provides a comprehensive and self-consistent description of the system, moving the field closer to developing predictive and design capabilities for plasma facing components. One such workflow, including descriptions for the scrape-off-layer plasma, ion-surface interactions and the sub-surface evolution, was previously used to address steady-state scenarios and has recently been extended to incorporate time-dependence and two-way information flow. The new model can address dynamic recycling in transient scenarios, such as the application presented in this paper: the evolution of W samples pre-damaged by helium and exposed to ELMy H-mode plasmas in the DIII-D DiMES. A first set of simulations explored the effect of ELM frequency. This study was discussed in detail in this conference’s proceedings and is summarized here. The 2nd set of simulations, which is the focus of this paper, explores the effect of code-coupling frequency. These simulations include initial SOLPS solutions converged to the inter-ELM state, ion impact energy ( E in ) and angles ( A in ) calculated by hPIC2, and an improved heat transfer description in Xolotl. The model predicts increases in particle fluxes and decreases in heat fluxes by 10%–20% with the coupling time-step. Compared with the first set of simulations, the less shallow impact angle leads to smaller reflection rates and significant D implantation. The higher fraction of implanted flux (and deeper), in particular during ELMs, increases the accumulated D content in the W near-surface region. Future expansion of the workflow includes coupling to hPIC2 and GITR to ensure accurate descriptions of E in and A in , and W impurity transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Reply to comment by Remya et al. on “Effects of electron temperature anisotropy on proton mirror instability evolution”

In the comment to our paper, Remya et al. (2017) state that we conclude that their theory is incorrect; however, no such conclusion is in our paper. In fact, as stated in their paper, we agree with their theory that shows the impact of heavy ions and electron temperature anisotropy on the competition of the ion anisotropy instabilities. While their linear theory is correct, our paper focused on the nonlinear evolution, where one needs to be careful in assuming a given electron anisotropy, because electrons themselves can be unstable to the electron whistler instability, which quickly lowers the anisotropy to levels where, in the absence of heavy ions, it is not sufficient to significantly change the balance between proton cyclotron and mirror mode. We agree that the electron whistler instability will not lead to complete isotropization of the electrons but only lower it to the instability threshold. In the parameter regime addressed, this limited isotropization will still eliminate the dominance of mirror mode and restore the usual dominance of the proton cyclotron mode, so our point still stands. Our simulations showed an isotropization of the electrons beyond the electron whistler threshold. In this paper, we will show that there are two contributing reasons: The nonlinear evolution of the mirror instability affects the electron anisotropy, as does unphysical numerical heating due to the limited resolution of a particle-in-cell simulation. Finally, we further discuss the coexistence of electron whistler instability and mirror instability, and we agree that both instabilities can be present in the magnetosheath.

79 ASTRONOMY AND ASTROPHYSICS↗