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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRS1980

Quasi-projection-operator calculation of inelastic resonances in He/-/ and Li

Feshbach resonances of electrons incident of He and Li(+) are calculated below the 3(S-3) target threshold by means of the inelastic quasi-projection-operator technique of Temkin and Bhatia (1972). A configuration-interaction-type wave function is employed with up to 46 configurations. The calculations reveal, with reasonable accuracy, all presently observed Feshbach resonances. The method does not reveal shape resonances, but, for isoelectronic systems with greater nuclear charge, it is argued that shape resonance should become less important. This is already apparent in the case of Li, for which the known resonances are calculated and higher resonances, for which there are as yet no experimental data, are predicted.

Wakid, S.↗
DOE OSTI2018

Statistical theory of deformation distributions in nuclear spectra

The dependence of the nuclear level density on intrinsic deformation is an important input to dynamical nuclear processes such as fission. The auxiliary-field Monte Carlo (AFMC) method is a powerful method for computing state densities. However, the statistical distribution of intrinsic shapes is not readily accessible due to the formulation of the AFMC method in a spherical configuration-interaction shell-model approach. Instead, the theory of deformation has largely relied on a mean-field approximation which breaks rotational symmetry. We show here how the distributions of the intrinsic quadrupole deformation parameters can be calculated within the AFMC method and present results for a chain of even-mass samarium nuclei ( 148 Sm, 150 Sm, 152 Sm, 154 Sm) which includes spherical, transitional, and strongly deformed isotopes. The method relies on a Landau-like expansion of the Helmholtz free energy in invariant polynomials of the quadrupole tensor. Here we find that an expansion to fourth order provides an excellent description of the AFMC results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Natural orbital description of the halo nucleus 6 He

Ab initio calculations of nuclei face the challenge of simultaneously describing the strong short-range internucleon correlations and the long-range properties of weakly bound halo nucleons. Natural orbitals, which diagonalize the one-body density matrix, provide a basis which is better matched to the physical structure of the many-body wave function. Here, we demonstrate that the use of natural orbitals significantly improves convergence for ab initio no-core configuration interaction calculations of the neutron halo nucleus 6 He, relative to the traditional oscillator basis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Isovector and isoscalar tensor charges of the nucleon from lattice QCD

We present results for the iso-vector and flavor diagonal tensor charges $g$$^{u−d}_{T}$, $g$$^{u}_{T}$, $g$$^{d}_{T}$, and $g$$^{s}_{T}$ needed to probe novel tensor interactions at the TeV scale in neutron and nuclear β-decays and the contribution of the quark electric dipole moment (EDM) to the neutron EDM. The lattice QCD calculations were done using nine ensembles of gauge configurations generated by the MILC collaboration using the HISQ action with 2+1+1 dynamical flavors. These ensembles span three lattice spacings a ≈ 0.06, 0.09 and 0.12 fm and three quark masses corresponding to the pion masses M π ≈ 130, 220 and 310 MeV. Using estimates from these ensembles, we quantify all systematic uncertainties and perform a simultaneous extrapolation in the lattice spacing, volume and light quark masses for the connected contributions. The final estimates of the connected nucleon (proton) tensor charge for the iso-vector combination is $g$$^{u−d}_{T}$ = 1.020(76) in the MS scheme at 2 GeV. The additional disconnected quark loop contributions needed for the flavor-diagonal matrix elements are calculated using a stochastic estimator employing the truncated solver method with the all-mode-averaging technique. We find that the size of the disconnected contribution is smaller than the statistical error in the connected contribution. This allows us to bound the disconnected contribution and include it as an additional uncertainty in the flavor-diagonal charges. After a continuum extrapolation, we find $g$$^{u}_{T}$ = 0.774(66), $g$$^{d}_{T}$ = −0.233(28) and $g$$^{u+d}_{T}$ = 0.541(67). The strangeness tensor charge, that can make a significant contribution to the neutron EDM due to the large ratio ms/mu,d, is $g$$^{s}_{T}$ = 0.008(9) in the continuum limit.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Tritium Transport Phenomena in Molten-Salt Reactors

In this work, we review phenomena relevant to tritium transport in molten-salt reactors, which produce tritium from lithium and beryllium salts at significantly higher levels than other reactor types. Modeling of such phenomena began following MSRE operations, and these early models attempted to predict measured tritium distributions in the MSRE, accounting for turbulent mass-transport processes (using established heat transfer correlations), permeation through a variety of metal structures such as heat exchanger tubes, and transport to and from bubbles introduced into the salt by gas sparging. The models reasonably reproduced the MSRE data, but did so best when the permeability of structures was reduced by about a factor of 1,000. This issue does not appear to have been conclusively resolved, and all of the more recent attempts to model tritium transport in molten salts appear to make use of the same methodology. MSRE remains, however, essentially our only source of integral tritium transport data relevant to MSRs. Here, we generalize the MSRE approach to permeation in order to include potential rate-limiting effects at interfaces, as well the effects of added hydrogen. Appropriately non-dimensionalized, this system of equations identifies two dimensionless numbers whose relative values clearly delineate the conditions under which mass transport, surface effects, permeation, and hydrogen swamping are expected to become rate-limiting. We also describe the preliminary conceptual design of a forced convection FLiBe loop, into which tritium would be introduced for the purpose of providing validation data for such a model. The primary purpose of this is to investigate the coupled transport phenomena described above and identify those that are rate-limiting in MSRs. Additional test section configurations are described that would address other transport phenomena relevant to MSRs, including bubbly flows and graphite interactions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1984

Space nuclear power system and the design of the nuclear electric propulsion OTV

Payload increases of three to five times that of the Shuttle/Centaur can be achieved using nuclear electric propulsion. Various nuclear power plant options being pursued by the SP-100 Program are described. These concepts can grow from 100 kWe to 1 MWe output. Spacecraft design aspects are addressed, including thermal interactions, plume interactions, and radiation fluences. A baseline configuration is described accounting for these issues. Safety aspects of starting the OTV transfer from an altitude of 300 km indicate no significant additional risk to the biosphere.

Buden, D.↗
DOE OSTI2016

Electron correlation within the relativistic no-pair approximation

This paper addresses the definition of correlation energy within 4-component relativistic atomic and molecular calculations. In the nonrelativistic domain the correlation energy is defined as the difference between the exact eigenvalue of the electronic Hamiltonian and the Hartree-Fock energy. In practice, what is reported is the basis set correlation energy, where the “exact” value is provided by a full Configuration Interaction (CI) calculation with some specified one-particle basis. The extension of this definition to the relativistic domain is not straightforward since the corresponding electronic Hamiltonian, the Dirac-Coulomb Hamiltonian, has no bound solutions. Present-day relativistic calculations are carried out within the no-pair approximation, where the Dirac-Coulomb Hamiltonian is embedded by projectors eliminating the troublesome negative-energy solutions. Hartree-Fock calculations are carried out with the implicit use of such projectors and only positive-energy orbitals are retained at the correlated level, meaning that the Hartree-Fock projectors are frozen at the correlated level. We argue that the projection operators should be optimized also at the correlated level and that this is possible by full Multiconfigurational Self-Consistent Field (MCSCF) calculations, that is, MCSCF calculations using a no-pair full CI expansion, but including orbital relaxation from the negative-energy orbitals. We show by variational perturbation theory that the MCSCF correlation energy is a pure MP2-like correlation expression, whereas the corresponding CI correlation energy contains an additional relaxation term. We explore numerically our theoretical analysis by carrying out variational and perturbative calculations on the two-electron rare gas atoms with specially tailored basis sets. In particular, we show that the correlation energy obtained by the suggested MCSCF procedure is smaller than the no-pair full CI correlation energy, in accordance with the underlying minmax principle and our theoretical analysis. We also show that the relativistic correlation energy, obtained from no-pair full MCSCF calculations, scales at worst as X{sup −2} with respect to the cardinal number X of our correlation-consistent basis sets optimized for the two-electron atoms. This is better than the X{sup −1} scaling suggested by previous studies, but worse than the X{sup −3} scaling observed in the nonrelativistic domain. The well-known 1/Z- expansion in nonrelativistic atomic theory follows from coordinate scaling. We point out that coordinate scaling for consistency should be accompanied by velocity scaling. In the nonrelativistic domain this comes about automatically, whereas in the relativistic domain an explicit scaling of the speed of light is required. This in turn explains why the relativistic correlation energy to the lowest order is not independent of nuclear charge, in contrast to nonrelativistic theory.

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

Strange Mesons and Gluonic Excitations

In the standard model of particle physics, the interactions between the fundamental constituents of nuclear matter, quarks and gluons, are governed by the theory of Quantum Chromodynamics (QCD). A central goal of nuclear physics is to understand how hadrons, such as protons and neutrons, are formed from these underlying quark and gluon degrees of freedom. A hadron is primarily constructed from three quarks or a quark-antiquark pair; however, the theory of QCD allows for much more exotic configurations. One of the predicted exotic configurations is known as a hybrid meson, which contains an excited gluonic field in addition to the usual quark-antiquark pair. This project aims to search for and study these gluonic excitations using the Gluonic Excitation (GlueX) experiment at Jefferson Lab in Newport News, VA. The discovery potential of the experiment will be significantly extended by studying the quark flavor composition of the meson spectrum through the completion and use of an enhanced detector to identify mesons containing strange quarks. The unprecedented statistical precision of the data collected at GlueX will allow us to search for a pattern of light-quark hybrid mesons, providing new insight into the interactions that bind the fundamental quarks and gluons into the hadrons we observe in nature.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Generator coordinate method for transition-state dynamics in nuclear fission

Since its beginnings, fission theory has assumed that low-energy induced fission takes place through transition-state channels at the barrier tops. Nevertheless, up to now there is no microscopic theory applicable to those conditions. We suggest that modern reaction theory is suitable for this purpose, and propose a methodology based on a configuration-interaction framework using the generator coordinate method (GCM). Simple reaction-theoretic models are constructed with the Gaussian overlap approximation to parametrize both the dynamics within the channels and their incoherent couplings to states outside the barrier. The physical characteristics of the channels examined here are their effective bandwidths and the quality of the coupling to compound-nucleus states as measured by the transmission factor T. We also investigate the spacing of GCM states with respect to their degree of overlap. We find that a rather coarse mesh provides an acceptable accuracy for estimating the bandwidths and transmission factors. The common numerical stability problem in using the GCM is avoided due to the choice of meshes and the finite bandwidths of the channels. Here, the bandwidths of the channels are largely controlled by the zero-point energy with respect to the collective coordinate in the GCM configurations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Methods to Calculate Electronic Excited-State Dynamics for Molecules on Large Metal Clusters with Many States: Ensuring Fast Overlap Calculations and a Robust Choice of Phase

Here, we present an efficient set of methods for propagating excited-state dynamics involving a large number of configuration interaction singles (CIS) or Tamm-Dancoff approximation (TDA) single-reference excited states. Specifically, (i) following Head-Gordon et al., we implement an exact evaluation of the overlap of singly-excited CIS/TDA electronic states at different nuclear geometries using a biorthogonal basis and (ii) we employ a unified protocol for choosing the correct phase for each adiabat at each geometry. For many-electron systems, the combination of these techniques significantly reduces the computational cost of integrating the electronic Schrodinger equation and imposes minimal overhead on top of the underlying electronic structure calculation. As a demonstration, we calculate the electronic excited-state dynamics for a hydrogen molecule scattering off a silver metal cluster, focusing on high-lying excited states, where many electrons can be excited collectively and crossings are plentiful. Interestingly, we find that the high-lying, plasmon-like collective excitation spectrum changes with nuclear dynamics, highlighting the need to simulate non-adiabatic nuclear dynamics and plasmonic excitations simultaneously. In the future, the combination of methods presented here should help theorists build a mechanistic understanding of plasmon-assisted charge transfer and excitation energy relaxation processes near a nanoparticle or metal surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Gamow-shell-model description of Li isotopes and their mirror partners

Background: Weakly bound and unbound nuclei close to particle drip lines are laboratories of new nuclear structure physics at the extremes of neutron/proton excess. The comprehensive description of these systems requires an open quantum system framework that is capable of treating resonant and nonresonant many-body states on equal footing. Purpose: In this work, we develop the complex-energy configuration interaction approach to describe binding energies and spectra of selected 5 ≤ $\textit{A}$ ≤ 11 nuclei. Method: We employ the complex-energy Gamow shell model (GSM) assuming a rigid 4 He core. The effective Hamiltonian, consisting of a core-nucleon Woods-Saxon potential and a simplified version of the Furutani-Horiuchi-Tamagaki interaction with the mass-dependent scaling, is optimized in the $\textit{sp}$ space. To diagonalize the Hamiltonian matrix, we employ the Davidson method and the Density Matrix Renormalization Group technique. Results: We report our optimized GSM Hamiltonian offers a good reproduction of binding energies and spectra with the root-mean-square (rms) deviation from experiment of 160 keV. Since the model performs well when used to predict known excitations that have not been included in the fit, it can serve as a reliable tool to describe poorly known states. A case in point is our prediction for the pair of unbound mirror nuclei 10 Li – 10 N in which a huge Thomas-Ehrman shift dramatically alters the pattern of low-energy excitations. Conclusion: The new model will enable comprehensive studies of structure and reactions aspects of light drip-line nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an "open teamware" model and an increasingly modular design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2003

Brayton Power Conversion Unit Tested: Provides a Path to Future High-Power Electric Propulsion Missions

Closed-Brayton-cycle conversion technology has been identified as an excellent candidate for nuclear electric propulsion (NEP) power conversion systems. Advantages include high efficiency, long life, and high power density for power levels from about 10 kWe to 1 MWe, and beyond. An additional benefit for Brayton is the potential for the alternator to deliver very high voltage as required by the electric thrusters, minimizing the mass and power losses associated with the power management and distribution (PMAD). To accelerate Brayton technology development for NEP, the NASA Glenn Research Center is developing a low-power NEP power systems testbed that utilizes an existing 2- kWe Brayton power conversion unit (PCU) from previous solar dynamic technology efforts. The PCU includes a turboalternator, a recuperator, and a gas cooler connected by gas ducts. The rotating assembly is supported by gas foil bearings and consists of a turbine, a compressor, a thrust rotor, and an alternator on a single shaft. The alternator produces alternating-current power that is rectified to 120-V direct-current power by the PMAD unit. The NEP power systems testbed will be utilized to conduct future investigations of operational control methods, high-voltage PMAD, electric thruster interactions, and advanced heat rejection techniques. The PCU was tested in Glenn s Vacuum Facility 6. The Brayton PCU was modified from its original solar dynamic configuration by the removal of the heat receiver and retrofitting of the electrical resistance gas heater to simulate the thermal input of a steady-state nuclear source. Then, the Brayton PCU was installed in the 3-m test port of Vacuum Facility 6, as shown. A series of tests were performed between June and August of 2002 that resulted in a total PCU operational time of about 24 hr. An initial test sequence on June 17 determined that the reconfigured unit was fully operational. Ensuing tests provided the operational data needed to characterize PCU performance over its full operating range. The primary test variables used in operating the Brayton PCU were heater input power and rotor speed. Testing demonstrated a maximum steady-state alternating-current power output of 1835 W at a gas heater power of 9000 W and a rotor speed of 52000 rpm. The corresponding measured turbine inlet gas temperature was 1076 K, and the compressor inlet gas temperature was 282 K. When insulation losses from the gas heater were neglected, the Brayton cycle efficiency for the maximum power point was calculated to be 24 percent. The net direct-current power output was 1750 W, indicating a PMAD efficiency of about 95 percent.

Mason, Lee S.↗
DOE OSTI2014

Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules

Quantum-chemical computational methods are benchmarked for their ability to describe conical intersections in a series of organic molecules and models of biological chromophores. Reference results for the geometries, relative energies, and branching planes of conical intersections are obtained using ab initio multireference configuration interaction with single and double excitations (MRCISD). They are compared with the results from more approximate methods, namely, the state-interaction state-averaged restricted ensemble-referenced Kohn-Sham method, spin-flip time-dependent density functional theory, and a semiempirical MRCISD approach using an orthogonalization-corrected model. It is demonstrated that these approximate methods reproduce the ab initio reference data very well, with root-mean-square deviations in the optimized geometries of the order of 0.1 Å or less and with reasonable agreement in the computed relative energies. A detailed analysis of the branching plane vectors shows that all currently applied methods yield similar nuclear displacements for escaping the strong non-adiabatic coupling region near the conical intersections. Our comparisons support the use of the tested quantum-chemical methods for modeling the photochemistry of large organic and biological systems.

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

Nuclear-spin optical rotation in xenon

We report that the nuclear-spin optical rotation (NSOR) effect, which has potential applications in correlated nuclear-spin-resonance optical spectroscopy, has previously been explored experimentally and theoretically in liquid Xe. Calculations of the Xe NSOR constant are very challenging because the result is sensitive to correlations, relativistic effects, and the choice of basis, with strong cancellation between contributions from lowest and remaining states. The relativistic configuration-interaction many-body-theory approach, presented here, is promising because this approach has been successful in predicting various properties of noble-gas atoms, such as energies, oscillator strengths (OSs), Verdet constants, and photoionization cross sections. However, correlations become stronger along the sequence of noble-gas atoms and the theoretical accuracy in Xe is not as high as, for example, in neon and argon. To improve the accuracy of the Xe Verdet and NSOR constants, which are calculated as explicit sums over the excited states, theoretical values for the several lowest levels are replaced with empirical values of energies, OSs, and hyperfine structure constants. We found that the Xe Verdet constant is in excellent agreement with accurate measurements. To take into account liquid effects, empirical data for energy shifts were also used to correct the NSOR constant. In conclusion, the resulting Xe NSOR constant is in a good agreement with experiment, although the liquid-state effect is treated quite approximately.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Stable and tunable MeV $$\gamma$$-ray generation via dual-laser inverse Thomson scattering from a laser-plasma accelerator

Abstract Inverse Thomson scattering from laser-plasma accelerators offers a pathway to compact, tunable MeV $$\gamma$$ -ray sources for reduced-dose radiography and enhanced performance in nuclear resonance fluorescence (NRF)-based isotope identification. However, photon yield and spectral quality are often limited by constraints on interaction geometry and scatter-laser tunability. Here we demonstrate a MeV $$\gamma$$ -ray source based on a dual-laser inverse Thomson scattering configuration driven by a 100-TW laser-plasma accelerator. Electron beams tunable from 122 to 204 MeV with $$<5$$ mrad divergence and $$<1$$ mrad pointing stability generate $$\gamma$$ rays with peak energies from 276 keV to 1.2 MeV and yields up to $$2\times 10^{7}$$ photons per shot. By independently controlling the interaction position and the scatter-pulse duration, we experimentally match the scatter pulse to the walk-off-limited interaction length. Extending the scatter pulse to 200 fs increases photon production by approximately $$15\%$$ while maintaining operation in the linear Thomson regime, thereby preserving narrow spectral bandwidth and controlled radiation divergence. Radiographic characterization demonstrates MeV-level penetration and $$\approx 0.1$$ mm spatial resolution, while stable operation is sustained over multi-hour timescales across multiple days. These results show that interaction-length optimization provides a scalable strategy for improving photon yield, spectral control, and operational stability in compact laser-plasma-accelerator-driven $$\gamma$$ -ray sources.

Tsai, Hai-En↗
DOE OSTI2024

Development and experimental evaluation of an acoustic flow meter prototype for measuring air flow

Here, this study outlines the development and testing of a flow meter prototype specifically designed for use in nuclear reactor environments. The meter uses flow-induced vibration to measure flow rates and is designed for remote monitoring in harsh environments where radiation can damage electronics. The device generates a vibration signal produced by a feedback system when fluid flows out of an orifice and interacts with a downstream wedge. The frequency of the vibration signal corresponds directly to flow rate and velocity. The study investigates geometric parameters intrinsic to the prototype, such as orifice height, width, edge distance, and chamber length. Different configurations were also tested, including a bypass loop with variable cross-sections around the device. The investigation results reveal the impact of these geometric parameters on the vibration signal output, providing valuable insights for future design improvements and enhancing the effectiveness of flow metering systems used in nuclear reactor applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Clay Swelling in Dry Supercritical Carbon Dioxide: Effects of Interlayer Cations on the Structure, Dynamics, and Energetics of CO 2 Intercalation Probed by XRD, NMR, and GCMD Simulations

In situ X-ray diffraction (XRD) and nuclear magnetic resonance (NMR) experiments combined with molecular dynamics simulations using the grand canonical ensemble [grand canonical molecular dynamics (GCMD)] show that the cation size, charge, and solvation energy play critical roles in determining the interlayer expansion of smectite clay minerals when exposed to dry supercritical scCO2 (scCO2) under conditions relevant to petroleum reservoirs and geological CO2 sequestration conditions. The GCMD results show that the smectite mineral, hectorite, containing interlayer alkali and alkaline earth cations with small ionic radii and high solvation energies (e.g., Na+ and Ca2+) does not intercalate CO2 and that the fully collapsed interlayer structure is the most energetically stable configuration. With Cs+ and Ba2+, the monolayer structure is the stable configuration, and CO2 should spontaneously enter the interlayer. With Cs+, there is not even an energy barrier for CO2 intercalation, in agreement with the XRD and NMR results. 13C NMR and simulations show that the average orientation of the intercalated CO2 is with their O-C-O axes parallel to the basal clay surface and that they undergo a rapid rotation about an axis perpendicular to the main molecular axis. The simulations show that the strength of the interaction between the exchangeable cation and the clay structure dominates the intercalation energetics in dry scCO2.

Loganathan, Narasimhan (ORCID:0000000302515430)↗