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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Time-resolved vacuum-ultraviolet photoelectron spectroscopy of the à 1 A u state of acetylene

Ultrafast time-resolved photoelectron spectra are reported for the vacuum-ultraviolet (VUV) photoionization of acetylene following excitation to the à 1 A u state via UV absorption at 200 nm. The excitation energy lies above the lowest dissociation threshold to C 2 H X̃ 2 Σ + + H, as well as above the threshold for adiabatic dissociation of the à 1 A u state to form C 2 H (à 2 Π) + H. The time-dependent mass spectra and photoelectron spectra provide insight into the intramolecular decay processes of the à 1 A u state. In addition, photoelectron spectra of the à 1 A u state with VUV light access both the X̃ 2 Π u and à 2 Σ g + states of the ion, as well as the predicted, but previously unobserved, 1 2 Π g state, which corresponds to a two-hole, one-particle configuration that lies in close proximity to the à 2 Σ g + state. The 1 2 Π g state is split into 2 A 2 + 2 B 2 and 2 A g + 2 B g states in the cis and trans configurations, respectively. In conclusion, electronic structure calculations, along with trajectory calculations, reproduce the principal features of the experimental data and confirm the assignment of the 1 2 Π g state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1972

Analysis of inner and outer zone: OGO-1 and OGO-2 electron spectrometer and ion chamber data

The dynamic processes governing the acceleration and loss of electrons in the radiation zones are investigated. The radial diffusion coefficient was determined for a McIlwain parameter between 1.6 and 2.2 for electrons having a first adiabatic invariant of 12 MeV/gauss. The coefficient is larger than earlier values and suggests that there exists a lower limit to the fluxes in the inner zone. The agreement between observed and calculated magnetic fields and particle fluxes is improved by using solar wind pressure as input to the magnetic field models. Changes in the plasma pressure can cause apparent local time asymmetries in particle flux. A comparison of the magnetic field models with observed location of the trapping boundary also indicates the need for including distributed currents within the magnetosphere. The high latitude trapping boundary is only weakly dependent on A sub p, and the trapping boundary data are improved by including in the models a stand-off distance which varies with the plasma pressure.

Pfitzer, K. A.↗
NASA NTRS1985

Fast magnetospheric echoes of energetic electron beams

Electron beam experiments using rocketborne instrumentation have confirmed earlier observations of fast magnetospheric echoes of artificially injected energetic electrons. A total of 234 echoes have been observed in a pitch angle range from 9 to 110 deg at energies of 1.87 and 3.90 keV. Out of this number, 95 echoes could unambiguously be identified with known accelerator operations at 2-, 4-, or 8-keV energy and highest current levels resulting in the determination of transit times of typically 300 to 400 ms. In most cases, when echoes were present in both energy channels, the higher-energy electrons led the lower-energy ones by 50 to 70 ms. Adiabatic theory applied to these observations yields a reflection height of 3000 to 4000 km. An alternative interpretation is briefly examined, and its relative merit in describing the observations is evaluated. The injection process is discussed in some detail as the strong beam-plasma interaction that occurred near the electron accelerator appears to be instrumental in generating the source of heated electrons required for successful echo detection for both processes.

Wilhelm, K.↗
NASA NTRS1988

The lowest ionization potentials of Al2

Potential curves for the lowest two electronic states (X 2 sigma g + and A 2 pi u) of Al2(+) were computed using complete active space SCF/multireference CI wave functions and large Gaussian basis sets. The lowest observable vertical ionization potential (to Al2(+) X 2 sigma g +) of the Al2 X 3 pi u ground state is calculated to occur around 6.1 eV, in excellent agreement with the experimental range of 6.0 to 6.42 eV obtained in recent cluster ionization studies by Cox and co-workers. The second vertical ionization potential (to Al2(+) A 2 pi u) occurs near 6.4 eV, also within the experimental range. The adiabatic IP of 5.90 eV is in good agreement with the value of 5.8 to 6.1 eV deduced by Hanley and co-workers from the difference in thresholds between collision induced dissociation processes of Al3(+). The computed IP values are somewhat larger than those deduced from branching ratios in cluster fragmentation experiments by Jarrold and co-workers. The observation of an ionization threshold below 6.42 eV is shown to be incompatible with an Al2 ground electronic state assignment of 3 sigma g -, but the separation between the two lowest states of Al2 is so small that it is likely that both are populated in the experiments, so that this does not provide unambiguous support for the recent theoretical assignment of the ground state as 3 pi u.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1989

Lowest ionization potentials of Al2

Potential curves for the lowest two electronic states, X 2Sigma(+)g and A 2Pi(u), of Al2(+) were computed using complete active space SCF/multireference CI wave functions and large Gaussian basis sets. The lowest observable vertical ionization potential, to Al2(+) X 2Sigma(+)g, of the Al2 X 3 Pi(u) ground state is calculated to occur around 6.1 eV, in excellent agreement with the experimental range of 6.0 to 6.42 eV obtained in recent cluster ionization studies by Cox and co-workers. The second vertical ionization potential, to Al2(+) A 2Pi(u), occurs near 6.4 eV, also within the experimental range. The adiabatic IP of 5.90 eV is in good agreement with the value of 5.8 to 6.1 eV deduced by Hanley and co-workers from the difference in thresholds between collision induced dissociation processes of Al3(+). The computed IP values are somewhat larger than those deduced from branching ratios in cluster fragmentation experiments by Jarrold and co-workers. The observation of an ionization threshold below 6.42 eV is shown to be incompatible with an Al2 ground electronic state assignment of 3Sigma(-)g, but the separation between the two lowest states of Al2 is so small that it is likely that both are populated in the experiments, so that this does not provide unambiguous support for the recent theoretical assignment of the ground state as 3Pi(u).

Bauschlicher, Charles W., Jr.↗
DOE OSTI2015

Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion

Rate constant expressions for vibronically nonadiabatic proton transfer and proton-coupled electron transfer reactions are presented and analyzed. The regimes covered include electronically adiabatic and nonadiabatic reactions, as well as high-frequency and low-frequency proton donor-acceptor vibrational modes. These rate constants differ from previous rate constants derived with the cumulant expansion approach in that the logarithmic expansion of the vibronic coupling in terms of the proton donor-acceptor distance includes a quadratic as well as a linear term. The analysis illustrates that inclusion of this quadratic term in the framework of the cumulant expansion framework may significantly impact the rate constants at high temperatures for proton transfer interfaces with soft proton donor-acceptor modes that are associated with small force constants and weak hydrogen bonds. The effects of the quadratic term may also become significant in these regimes when using the vibronic coupling expansion in conjunction with a thermal averaging procedure for calculating the rate constant. In this case, however, the expansion of the coupling can be avoided entirely by calculating the couplings explicitly for the range of proton donor-acceptor distances sampled. The effects of the quadratic term for weak hydrogen-bonding systems are less significant for more physically realistic models that prevent the sampling of unphysical short proton donor-acceptor distances. Additionally, the rigorous relation between the cumulant expansion and thermal averaging approaches is clarified. In particular, the cumulant expansion rate constant includes effects from dynamical interference between the proton donor-acceptor and solvent motions and becomes equivalent to the thermally averaged rate constant when these dynamical effects are neglected. This analysis identifies the regimes in which each rate constant expression is valid and thus will be important for future applications to proton transfer and proton-coupled electron transfer in chemical and biological processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Communication: Wigner functions in action-angle variables, Bohr-Sommerfeld quantization, the Heisenberg correspondence principle, and a symmetrical quasi-classical approach to the full electronic density matrix

It is pointed out that the classical phase space distribution in action-angle (a-a) variables obtained from a Wigner function depends on how the calculation is carried out: if one computes the standard Wigner function in Cartesian variables (p, x), and then replaces p and x by their expressions in terms of a-a variables, one obtains a different result than if the Wigner function is computed directly in terms of the a-a variables. Furthermore, the latter procedure gives a result more consistent with classical and semiclassical theory—e.g., by incorporating the Bohr-Sommerfeld quantization condition (quantum states defined by integer values of the action variable) as well as the Heisenberg correspondence principle for matrix elements of an operator between such states—and has also been shown to be more accurate when applied to electronically non-adiabatic applications as implemented within the recently developed symmetrical quasi-classical (SQC) Meyer-Miller (MM) approach. Moreover, use of the Wigner function (obtained directly) in a-a variables shows how our standard SQC/MM approach can be used to obtain off-diagonal elements of the electronic density matrix by processing in a different way the same set of trajectories already used (in the SQC/MM methodology) to obtain the diagonal elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Impurity effects on polaron-exciton formation in conjugated polymers

Combining the one-dimensional tight-binding Su-Schrieffer-Heeger model and the extended Hubbard model, the collision of two oppositely charged polarons is investigated under the influence of impurity effects using a non-adiabatic evolution method. Results show that electron-electron interactions have direct influence on the charge distribution coupled to the polaron-exciton lattice defect. Additionally, the presence of an impurity in the collisional process reduces the critical electric field for the polaron-exciton formation. In the small electric field regime, the impurity effects open three channels and are of fundamental importance to favor the polaron-exciton creation. The results indicate that the scattering between polarons in the presence of impurities can throw a new light on the description of electroluminescence in conjugated polymer systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Aerodynamic Improvement of a Compact Centrifugal Compressor

For the example of the JetCat P-200RX turbojet engine, optimization of the diffuser and straightening unit of a compact centrifugal compressor is considered, on the basis of a mathematical model of viscous turbulent air flow. The goal of optimization is to increase the isentropic (adiabatic) efficiency of the compressor.

42 ENGINEERING↗
NASA NTRS1998

Observational and Modeling Studies of Radiative, Chemical, and Dynamical Interactions in the Earth''s Atmosphere

A 3-dimensional model was developed to support mechanistic studies. The model solves the global primitive equations in isentropic coordinates, which directly characterize diabatic processes forcing the Brewer-Dobson circulation of the middle atmosphere. It's numerical formulation is based on Hough harmonics, which partition horizontal motion into its rotational and divergent components. These computational features, along with others, enable 3D integrations to be performed practically on RISC computer architecture, on which they can be iterated to support mechanistic studies. The model conserves potential vorticity quite accurately under adiabatic conditions. Forced by observed tropospheric structure, in which integrations are anchored, the model generates a diabatic circulation that is consistent with satellite observations of tracer behavior and diabatic cooling rates. The model includes a basic but fairly complete treatment of gas-phase photochemistry that represents some 20 chemical species and 50 governing reactions with diurnally-varying shortwave absorption. The model thus provides a reliable framework to study transport and underlying diabatic processes, which can then be compared against chemical and dynamical structure observed and in GCM integrations. Integrations with the Langley GCM were performed to diagnose feedback between simulated convection and the tropical circulation. These were studied in relation to tropospheric properties controlling moisture convergence and environmental conditions supporting deep convection, for comparison against mechanistic integrations of wave CISK that successfully reproduce the Madden-Julian Oscillation (MJO) of the tropical circulation. These comparisons were aimed at identifying and ultimately improving aspects of the convective simulation, with the objective of recovering a successful simulation of the MJO in the Langley GCM, behavior that should be important to budgets of upper-tropospheric water vapor and chemical species.

Salby, Murry↗
DOE OSTI2014

Semiclassical Monte Carlo: A first principles approach to non-adiabatic molecular dynamics

Modeling the dynamics of photophysical and (photo)chemical reactions in extended molecular systems is a new frontier for quantum chemistry. Many dynamical phenomena, such as intersystem crossing, non-radiative relaxation, and charge and energy transfer, require a non-adiabatic description which incorporate transitions between electronic states. Additionally, these dynamics are often highly sensitive to quantum coherences and interference effects. Several methods exist to simulate non-adiabatic dynamics; however, they are typically either too expensive to be applied to large molecular systems (10's-100's of atoms), or they are based on ad hoc schemes which may include severe approximations due to inconsistencies in classical and quantum mechanics. We present, in detail, an algorithm based on Monte Carlo sampling of the semiclassical time-dependent wavefunction that involves running simple surface hopping dynamics, followed by a post-processing step which adds little cost. The method requires only a few quantities from quantum chemistry calculations, can systematically be improved, and provides excellent agreement with exact quantum mechanical results. Here we show excellent agreement with exact solutions for scattering results of standard test problems. Additionally, we find that convergence of the wavefunction is controlled by complex valued phase factors, the size of the non-adiabatic coupling region, and the choice of sampling function. These results help in determining the range of applicability of the method, and provide a starting point for further improvement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

The unifying role of dissipative action in the dynamic failure of solids

Dissipative action, the product of dissipation energy and transport time, is fundamental to the dynamic failure of solids. Invariance of the dissipative action underlies the fourth-power nature of structured shock waves observed in selected solid metals and compounds. Dynamic failure through shock compaction, tensile spall and adiabatic shear are also governed by a constancy of the dissipative action. This commonality underlying the various modes of dynamic failure is described and leads to deeper insights into failure of solids in the intense shock wave event. These insights are in turn leading to a better understanding of the shock deformation processes underlying the fourth-power law. Experimental result and material models encompassing the dynamic failure of solids are explored for the purpose of demonstrating commonalities leading to invariance of the dissipation action. As a result, calculations are extended to aluminum and uranium metals with the intent of predicting micro-scale energetics and spatial scales in the structured shock wave.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

First-Principles Study of Charge Carrier Dynamics with Explicit Treatment of Momentum Dispersion on Si Nanowires along <211> crystallographic Directions

ABSTRACT The ground state structure, optical properties and charge carrier dynamics of silicon nanowire (SiNW) grown in <211> crystallographic direction is studied as a function of wavevector using density functional theory. This nanowire can be used as fundamental unit of nanoelectronic devices. The optical properties are computed under assumption of momentum conservation $\Delta \vec{k} = 0$ . The on-the-fly non-adiabatic couplings for electronic degrees of freedom are obtained along the ab initio molecular dynamics nuclear trajectories, which are used as parameters for Redfield density matrix equation of motion. By investigating the photo-induced process on this nanowire, it is shown that high-energy photoexcitation relaxes to the band gap edge within 75 ps. The results of these calculations help to understand the mechanism of electron transfer process on the Si nanowire.

Fatima↗
DOE OSTI2022

Noisy intermediate-scale quantum algorithms

A universal fault-tolerant quantum computer that can efficiently solve problems such as integer factorization and unstructured database search requires millions of qubits with low error rates and long coherence times. While the experimental advancement toward realizing such devices will potentially take decades of research, noisy intermediate-scale quantum (NISQ) computers already exist. These computers are composed of hundreds of noisy qubits, i.e., qubits that are not error corrected, and therefore perform imperfect operations within a limited coherence time. In the search for achieving quantum advantage with these devices, algorithms have been proposed for applications in various disciplines spanning physics, machine learning, quantum chemistry, and combinatorial optimization. The overarching goal of such algorithms is to leverage the limited available resources to perform classically challenging tasks. In this review, a thorough summary of NISQ computational paradigms and algorithms is provided. The key structure of these algorithms and their limitations and advantages are discussed. Finally, a comprehensive overview of various benchmarking and software tools useful for programming and testing NISQ devices is additionally provided.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

WE-AB-BRB-01: Development of a Probe-Format Graphite Calorimeter for Practical Clinical Dosimetry: Numerical Design Optimization, Prototyping, and Experimental Proof-Of-Concept

Purpose: In this work, the feasibility of performing absolute dose to water measurements using a constant temperature graphite probe calorimeter (GPC) in a clinical environment is established. Methods: A numerical design optimization study was conducted by simulating the heat transfer in the GPC resulting from irradiation using a finite element method software package. The choice of device shape, dimensions, and materials was made to minimize the heat loss in the sensitive volume of the GPC. The resulting design, which incorporates a novel aerogel-based thermal insulator, and 15 temperature sensitive resistors capable of both Joule heating and measuring temperature, was constructed in house. A software based process controller was developed to stabilize the temperatures of the GPC’s constituent graphite components to within a few 10’s of µK. This control system enables the GPC to operate in either the quasi-adiabatic or isothermal mode, two well-known, and independent calorimetry techniques. Absorbed dose to water measurements were made using these two methods under standard conditions in a 6 MV 1000 MU/min photon beam and subsequently compared against TG-51 derived values. Results: Compared to an expected dose to water of 76.9 cGy/100 MU, the average GPC-measured doses were 76.5 ± 0.5 and 76.9 ± 0.5 cGy/100 MU for the adiabatic and isothermal modes, respectively. The Monte Carlo calculated graphite to water dose conversion was 1.013, and the adiabatic heat loss correction was 1.003. With an overall uncertainty of about 1%, the most significant contributions were the specific heat capacity (type B, 0.8%) and the repeatability (type A, 0.6%). Conclusion: While the quasi-adiabatic mode of operation had been validated in previous work, this is the first time that the GPC has been successfully used isothermally. This proof-of-concept will serve as the basis for further study into the GPC’s application to small fields and MRI-linac dosimetry. This work has been supported in part by the CREATE Medical Physics Research Training Network of the Natural Sciences and Engineering Research Council (NSERC) grant 432290, NSERC grants RGPIN 298191 & 435608-13, Canadian Institutes of Health Research doctoral scholarship GSD-121793. This work has also been supported by Sun Nuclear Corporation.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1975

The interplanetary acceleration of energetic nucleons

Co-rotating proton and electron streams are the dominant type of low-energy (0.1-10 MeV/nucleon) particle event observed at 1 A.U. The radial dependence of these events was studied between 1 and 4.6 A.U. using essentially identical low-energy detector systems on IMP 7, Pioneer 10 and Pioneer 11. It was expected that at a given energy, the intensity of these streams would decrease rapidly with heliocentric distance due to the effects of interplanetary adiabatic deceleration. Instead it was found that from event to event the intensity either remains roughly constant or increases significantly (more than an order of magnitude) between 1 and 3 A.U. It appears that interplanetary acceleration processes are the most plausible explanation. Several possible acceleration models are explored.

Mcdonald, F. B.↗
NASA NTRS1976

The interplanetary acceleration of energetic nucleons

Corotating proton and electron streams are the dominant type of low-energy (i.e., 0.1-10 MeV per nucleon) particle event observed at 1 AU. The radial dependence of these events has been studied between 1 and 4 AU using essentially identical low-energy detector systems on IMP-7, Pioneer-10, and Pioneer-11. It had been expected that at a given energy, the intensity of these streams would decrease rapidly with heliocentric distance due to the effects of interplanetary adiabatic deceleration. Instead, it is observed that from event to event, the intensity either remains roughly constant or increases significantly (more than an order of magnitude) between 1 and 4 AU. It appears that interplanetary acceleration processes are the most plausible explanation. Several possible acceleration models are discussed.

Mcdonald, F. B.↗
NASA NTRS1985

Adiabatic deceleration of secondary antiprotons in the envelopes of supernova exploding in dense clouds

On the basis of well established cosmic ray propagation models, the expected flux of antiprotons in cosmic rays within the few-hundred MeV region is small by comparison with the observed flux. Observational data are presently approached through the examination of the possibility of antiproton production by supernova (SN) envelopes during the expansion phase and while undergoing the consequent adiabatic deceleration. In the case of the SN explosions in dense clouds treated, the SN remnant is decelerated within a few thousand years, generating may antiprotons whose spectrum can be calculated by taking all energy loss processes into account and examining the remnant's spectral evolution. Attention is also given to the possibility of obtaining the antiproton spectrum with enhanced flux at low energies.

Stephens, S. A.↗