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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1981

Study project of intrusive rocks: States of Espirito Santo and Rio de Janeiro, south and east of Minas Gerais and southeast of the state of Sao Paulo

The feasibility of mapping intrusive rocks in polycyclic and polymetamorphic areas using the logic method for photointerpretation of LANDSAT and radar imagery was investigated. The resolution, scale and spectral characteristics of the imagery were considered. Spectral characteristics of the intrusive rock units mapped using image 100 were investigated. It was determined that identification of acidic and basic intrusive bodies and determination of their relationships with principal structural directions using the logic method was feasible. Tectonic compartments were subdivided into units according to their predominant lithographic types, ignoring stratigraphy. The principal directions of various foliations, faults, megafolds, and fractural systems were defined. Delineation of the boundaries of intrusive bodies mapped using the spectral characteristics of Image 100 imagery ws determined to be more accurate than visual analysis. A 1:500,000 scale map of intrusions in the areas studied was generated.

Dejesusparada, N.↗
NASA NTRS1990

H + O3 Fourier-transform infrared emission and laser absorption studies of OH(X2Pi) radical - An experimental dipole moment function and state-to-state Einstein A coefficients

FTIR emission/absorption spectroscopy is used to measure the relative intensities of 88 pairs of rovibrational transitions of OH(X2Pi) distributed over 16 vibrational bands. The experimental technique used to obtain the Einstein A ratios is discussed. The dipole moment function which follows from the intensity ratios along with Einstein A coefficients calculated from mu(r) is presented.

Nelson, David D., Jr.↗
NASA NTRS1991

Improved techniques for outgoing wave variational principle calculations of converged state-to-state transition probabilities for chemical reactions

Improved techniques and well-optimized basis sets are presented for application of the outgoing wave variational principle to calculate converged quantum mechanical reaction probabilities. They are illustrated with calculations for the reactions D + H2 yields HD + H with total angular momentum J = 3 and F + H2 yields HF + H with J = 0 and 3. The optimization involves the choice of distortion potential, the grid for calculating half-integrated Green's functions, the placement, width, and number of primitive distributed Gaussians, and the computationally most efficient partition between dynamically adapted and primitive basis functions. Benchmark calculations with 224-1064 channels are presented.

Mielke, Steven L.↗
NASA NTRS1992

State-to-state rates for the D + H2(v = 1, j = 1) yield HD(v-prime, j-prime) + H reaction - Predictions and measurements

A fully quantal wavepacket approach to reactive scattering in which the best available H3 potential energy surface was used enabled a comparison with experimentally determined rates for the D + H2(v = 1, j = 1) yield HD(v-prime = 0, 1, 2; j-prime) + H reaction at significantly higher total energies (1.4 to 2.25 electron volts) than previously possible. The theoretical results are obtained over a sufficient range of conditions that a detailed simulation of the experiment was possible, thus making this a definitive comparison of experiment and theory. Good to excellent agreement is found for the vibrational branching ratios and for the rotational distributions within each product vibrational level. However, the calculated rotational distributions are slightly hotter than the experimentally measured ones.

Neuhauser, Daniel↗
NASA NTRS1993

The state of the-state-of-the-art in mass storage technology

In the last couple years, there has been an abnormal amount of interest and activity in the automated mass storage application area. At Convex we have been heavily involved in some of these efforts. Some of our experiences are described and the trends that are occurring in this industry are also discussed.

Lancaster, Dale↗
NASA NTRS2014

State-to-State Internal Energy Relaxation Following the Quantum-Kinetic Model in DSMC

A new model for chemical reactions, the Quantum-Kinetic (Q-K) model of Bird, has recently been introduced that does not depend on macroscopic rate equations or values of local flow field data. Subsequently, the Q-K model has been extended to include reactions involving charged species and electronic energy level transitions. Although this is a phenomenological model, it has been shown to accurately reproduce both equilibrium and non-equilibrium reaction rates. The usefulness of this model becomes clear as local flow conditions either exceed the conditions used to build previous models or when they depart from an equilibrium distribution. Presently, the applicability of the relaxation technique is investigated for the vibrational internal energy mode. The Forced Harmonic Oscillator (FHO) theory for vibrational energy level transitions is combined with the Q-K energy level transition model to accurately reproduce energy level transitions at a reduced computational cost compared to the older FHO models.

Liechty, Derek S.↗
NASA NTRS2008

Fault-Tolerant Coding for State Machines

Two reliable fault-tolerant coding schemes have been proposed for state machines that are used in field-programmable gate arrays and application-specific integrated circuits to implement sequential logic functions. The schemes apply to strings of bits in state registers, which are typically implemented in practice as assemblies of flip-flop circuits. If a single-event upset (SEU, a radiation-induced change in the bit in one flip-flop) occurs in a state register, the state machine that contains the register could go into an erroneous state or could hang, by which is meant that the machine could remain in undefined states indefinitely. The proposed fault-tolerant coding schemes are intended to prevent the state machine from going into an erroneous or hang state when an SEU occurs. To ensure reliability of the state machine, the coding scheme for bits in the state register must satisfy the following criteria: 1. All possible states are defined. 2. An SEU brings the state machine to a known state. 3. There is no possibility of a hang state. 4. No false state is entered. 5. An SEU exerts no effect on the state machine. Fault-tolerant coding schemes that have been commonly used include binary encoding and "one-hot" encoding. Binary encoding is the simplest state machine encoding and satisfies criteria 1 through 3 if all possible states are defined. Binary encoding is a binary count of the state machine number in sequence; the table represents an eight-state example. In one-hot encoding, N bits are used to represent N states: All except one of the bits in a string are 0, and the position of the 1 in the string represents the state. With proper circuit design, one-hot encoding can satisfy criteria 1 through 4. Unfortunately, the requirement to use N bits to represent N states makes one-hot coding inefficient.

Naegle, Stephanie Taft↗
DOE OSTI2024

U.S. State Renewables Portfolio & Clean Electricity Standards: 2024 Status Update [Slides]

This report provides an overview and status update on U.S. state renewables portfolio standards (RPS) and has been expanded from previous editions to also cover 100% clean electricity standards (CES) adopted by a growing number of states. The report, published in slide-deck form along with accompanying data files, describes recent legislative revisions, key policy design features, compliance with interim targets, past and projected impacts on clean electricity development, and compliance costs. The 2023 edition presents historical data through year-end 2023 and projections out to 2050. Key trends from this edition of the report include the following: -Evolution of state RPS and CES programs: States continue to refine and revise their RPS policies, often by adopting higher targets and/or broader CES policies. Among the 29 states plus DC with an RPS, 16 have RPS targets of at least 50% of retail sales, and 4 states have a 100% RPS. An additional 16 states have adopted a broader 100% CES. -Historical impacts on renewables development: Almost half of all growth in U.S. renewable electricity (RE) generation and capacity since 2000 is nominally associated with state RPS requirements. That percentage has declined over time to 35% of all U.S. RE capacity additions in 2023, though in certain regions RPS policies continue to play a dominant role in driving RE growth. -Future RPS and CES demand and incremental needs: The combined demand for clean electricity from RPS and CES policies will grow from roughly 500 TWh today to 1700 TWh by 2050. Accounting for current supplies—including existing nuclear and hydroelectric generation eligible for CES targets—RPS and CES policies will require 900 TWh of new clean electricity by 2050, equivalent to roughly 3x the historical rate of RPS-buildout. -RPS target achievement to-date: States have generally met their interim RPS targets in recent years, with only a few exceptions reflecting unique, state-specific issues. Most CES targets are not yet in force, and so little compliance experience to-date. -REC pricing trends: Prices for NEPOOL Class I RECs remained at roughly $\$40$/MWh over the past year, just below ACP rates in the larger state markets, while PJM Tier I REC prices continued to rise, reaching $\$35$/MWh by year-end 2023 and surpassing ACP levels in some states. Prices for solar RECs remained relatively stable, and continue to exhibit wide variation across states, with the highest prices ($200-450/MWh) in NJ, MA, and DC. -RPS compliance costs: RPS compliance costs average roughly 4% of retail electricity bills across RPS states, though vary widely from state to state, with the highest costs (11-12% of retail bills) in states with solar carve-outs and high SREC prices.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1997

The Role of Conical Intersections in Electronic Quenching of a State OH by H2 and N2

Lester and coworkers have experimentally characterized complexes of OH in the X and A states with H2 and N2. Recently, we have carried out ab initio calculations of relevant portions of the ground state and excited state potential energy surfaces for these systems, including the conical intersection regions, which are responsible for electronic quenching of the A state of OH by H2 and N2. Both of these systems have weakly bound complexes in the X state and strongly bound complexes in the A state. The OH-H2 complex is T-shaped, while the OH-N2 complex is collinear. In both cases the H end of OH is oriented toward the H2 or N2 molecule, respectively. Rotation of the OH about its center of mass involves only a small barrier and rotation by 1800 so that the 0 end of OH is oriented toward the H2 or N2 molecule leads to conical intersections with the ground state surface. Since there is about 95 kcal/mol of available energy after crossing to the ground state surface, chemical reactions on the ground state surface are possible, in addition to electronic quenching. In the case of OH-H2, the conical intersection is much lower in energy than the OH (A state) + H2 asymptotic energy and the A state complex can be characterized as a hanging well on the upper cone of the conical intersection. Passage through the conical intersection places the system on the ground state potential energy surface with the possibility of going to OH (X state) + H2 (i.e. electronic quenching) or to H2O + H (reaction). For OH-N2, the A state complex is also a hanging well on the upper cone of the conical intersection, but the conical intersection is only slightly below the OH (A state) + H2 asymptotic energy. Passage through the conical intersection can lead to OH (X state) + N2 (i.e. electronic quenching), but so far reactive pathways have not been found.

Walch, Stephen P.↗
DOE OSTI2025

Spin-State and Reorganization Energy Considerations for Metal-Centered Photoredox Catalysis

Transition-metal complexes featuring metal-centered excited states have recently emerged as mechanistically distinct platforms for selective photochemistry, including photoredox catalysis. Among these, Co(III) complexes have demonstrated productive photoinduced electron transfer via the 3 T 1 metal-centered state. In contrast, photoreactivity from the 5 T 2 metal-centered state in Fe(II) polypyridyl complexes remains limited. Building on our prior report concerning reactivity associated with the 5 T 2 state in [Fe(tren(py) 3 )] 2+ (tren(py) 3 = tris(2-pyridylmethyliminoethyl)-amine), we introduced stronger-field ligands in an effort to increase excited-state energies of Fe(II) polypyridyl complexes and enhance reactivity. Despite achieving nanosecond-scale excited-state lifetimes and favorable thermodynamic driving forces, no photoreactivity was observed. Reinvestigation of the observations previously reported for [Fe(tren(py) 3 )] 2+ revealed interactions between the metal complex and the substrate in their respective ground states that mimicked dynamic quenching of the chromophore, prompting a reassessment of mechanistic considerations inherent in leveraging reductive chemistry from the 5 T 2 excited state of Fe(II). Our analysis indicates that electron transfer from the 5 T 2 excited state of a low-spin d6 metal is subject to significant barriers both in terms of reorganization energies and spin conservation that undermines its ability to act as an electron donor for photoredox catalysis. In contrast, ligand fields that are sufficient to stabilize the 3 T 1 excited state have available to them numerous spin-allowed and, in certain cases, near-barrierless pathways to engage in excited-state electron transfer (both oxidative and reductive depending on the identity of the metal). These results highlight the critical role of spin-state changes and their associated reorganization energy requirements in metal-centered photoredox catalysis.

charge transfer↗
NASA NTRS1997

NASA as a Catalyst: Use of Satellite Data in the States

NASA revolutionized our view of the world in 1972 with the launch of the first satellite to monitor the Earth. Recognizing the importance of states in governing the United States, NASA then established a program in the late 1970s to educate and assist states in using satellite data products. This report reviews this brief, but beneficial program that laid a foundation and catalyzed satellite data work that continues today in several states. More recently, outreach efforts as part of NASAs Mission to Planet Earth program and growing state government roles, responsibilities, and initiatives led NASA to begin a new effort in 1994 to understand and work effectively with states. This effort included an investigation and synthesis of current satellite data conditions in each of the 50 states that are included in this report. It provided strong evidence that some state governments are applying satellite data to an increasing array of government needs, while other states have very limited applications to date. A wide range of satellite data applications in executive branch agencies are described, as well as the recent status of the Gap Analysis Program in each of the states with this program. The report also reviews the status of satellite data and geographic information coordination efforts in each of the 50 states. In addition to this investigation, NASA convened a meeting of representatives of 12 states experienced with satellite data to identify future satellite data uses and needs, as well as NASA opportunities to enhance the utility of satellite data products. The findings and recommendations from this meeting, the 50 state investigations, and NASAs past state programs are also included in the report; they provide the rationale for NASA to establish a new outreach effort with state governments in the late 1990s.

Warnecke, Lisa↗
DOE OSTI2026

Many-body entanglement in solid-state emitters

The preparation and control of quantum states lie at the heart of quantum information science. Recent advances in solid-state quantum emitters (QEs) and nanophotonics have transformed the landscape of quantum photonic technologies, enabling scalable generation of quantum states of light and matter. A new frontier in solid-state quantum photonics is the engineering of many-body interactions between QEs and photons to achieve robust coherence and controllable many-body entanglement. These entangled states, including photonic graph and cluster states, superradiant emission and emergent quantum phases, are promising for quantum computation, sensing and simulation. However, intrinsic inhomogeneities and decoherence in solid-state platforms pose considerable challenges in realizing such complex entangled states. This Review provides an overview of fundamental many-body interactions and dynamics at the light–matter interfaces of solid-state QEs and discusses recent advances in mitigating decoherence and harnessing robust many-body coherence.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Toward a Balanced Description of Ground and Excited States with Transcorrelated F12 Methods

By correlating only the 1-particle states occupied in the reference determinant, the conventional design for the single-reference R12/F12 explicitly correlated methods biases them toward the ground-state description, thereby making the treatment of response properties of the ground state, and energies and other properties of excited states less robust. While the use of multireference methods and/or extensions of the standard SP-projected geminals can achieve a more balanced description of ground and excited states, here we show that the same goals can be achieved by extending the action of F12 correlators to the occupied and valence unoccupied 1-particle states only. This design choice reflects the strong dependence of the optimal correlation length scale of the F12 ansatz on the orbital energies/structure, and helps to avoid the unphysical raising of the ground-state energy if the F12 geminals are used to correlate pairs of all 1-particle states. The improved F12 geminal design is incorporated into the unitary transcorrelation framework to produce a unitary 2-body Hamiltonian that incorporates the short-range dynamical correlation physics for ground and low-energy excited states in a balanced manner. This explicitly correlated effective Hamiltonian reduces the basis set requirement on the correlation-consistent basis cardinal number by 1 or more over the uncorrelated counterpart for the description of ground-state coupled-cluster singles and doubles (CCSD) energies, vertical excitation energies, and harmonic vibrational frequencies of equation-of-motion CCSD low-energy excited states.

Hamiltonians↗
DOE OSTI2025

Exploring the Coexistence of Spin States in [Fe(tpy-Ph) 2 ] 2+ Complexes on Au(111) Using DFT Calculations

In this work, we systematically study the electronic structure and stability of spin states of the [Fe-(tpy-ph) 2 ] 2+ molecule in both the gas phase and on a Au(111) substrate using density functional theory + U (DFT+ U ) calculations. We find that the stability of the Fe 2+ ion’s spin states predicted by the computations is significantly influenced by the Hubbard U parameter. In the gas phase, the low-spin (LS, S = 0) state is found to be energetically favorable for U (Fe) ≤ 3 eV, whereas the high-spin (HS, S = 2) state is stabilized for U (Fe) > 3 eV. Interaction with the Au(111) substrate is found to elevate the critical U for the spin-state transition to 3.5 eV. Additionally, we perform L-edge X-ray absorption spectroscopy (XAS) calculations for both HS and LS states. The calculated XAS suggests that the HS state more closely aligns with the experimental observations, indicating the potential coexistence of the HS state as the initial state during the X-ray excitation process. These findings enrich our understanding of spin-state dynamics in [Fe(tpy-Ph) 2 ] 2+ .

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

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

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

14 SOLAR ENERGY↗
DOE OSTI2026

Persistence of collectivity in the low-lying states of 30,31 Na inside the 𝑁 = 20 island of inversion

Near the 𝛽-stability line, nuclei with magic numbers are expected to exhibit spherical ground states. However, mass measurements of neutron-rich nuclei near the 𝑁 = 20 island of inversion have indicated an excess in the binding energies. These results, together with subsequent spectroscopic studies and theoretical works, point to the structural evolution from normal configurations to intruder-deformed configurations characterized by particle-hole excitations across the shell gap. Despite evidence of intruder-dominant ground states for the 30,31 Na isotopes in the vicinity of 𝑁 = 20, a question remains as to whether the deformation persists into the ground-state bands beyond the first excited states. Here, in this work, we report on a heavy-ion inelastic scattering measurement performed with GRETINA, the TRIPLEX device, and the S800 spectrograph to study the low-lying excitations in neutron-rich 30,31 Na . The observed gamma rays for the (4 + ) → (3 + ), (3 + ) → 2$^+_{g.s.}$, and (4 + ) → 2$^+_{g.s.}$ decays in 30 Na and for the (7/2 + ) → (5/2 + ) and (5/2 + )→3/2$^+_{g.s.}$ decays in 31 Na were used to extract the reduced transition probabilities 𝐵⁡(𝐸⁢2↑). We report the first measurement of the 𝐵⁡(𝐸⁢2↑) between the 3/2$^+_{g.s.}$ and the (7/2 + ) states in 31 Na . The results from this study are compared to shell-model calculations, confirming the persistence of large collectivity in the low-lying excited states consistent with the formation of the well-deformed ground-state bands in 30,31 Na .

collective models↗