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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

NAIS: Nuclear activation-based imaging spectroscopy

In recent years, the development of high power laser systems led to focussed intensities of more than 10{sup 22} W/cm{sup 2} at high pulse energies. Furthermore, both, the advanced high power lasers and the development of sophisticated laser particle acceleration mechanisms facilitate the generation of high energetic particle beams at high fluxes. The challenge of imaging detector systems is to acquire the properties of the high flux beam spatially and spectrally resolved. The limitations of most detector systems are saturation effects. These conventional detectors are based on scintillators, semiconductors, or radiation sensitive films. We present a nuclear activation-based imaging spectroscopy method, which is called NAIS, for the characterization of laser accelerated proton beams. The offline detector system is a combination of stacked metal foils and imaging plates (IP). After the irradiation of the stacked foils they become activated by nuclear reactions, emitting gamma decay radiation. In the next step, an autoradiography of the activated foils using IPs and an analysis routine lead to a spectrally and spatially resolved beam profile. In addition, we present an absolute calibration method for IPs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Response functions of imaging plates to photons, electrons and {sup 4}He particles

Imaging plates from Fuji (BAS-SR, MS, and TR types) are phosphor films routinely used in ultra high intensity laser experiments. However, few data are available on the absolute IP response functions to ionizing particles. We have previously measured and modeled the IP response functions to protons. We focus here on the determination of the responses to photons, electrons, and {sup 4}He particles. The response functions are obtained on an energy range going from a few tens of keV to a few tens of MeV and are compared to available data. The IP sensitivities to the different ionizing particles demonstrate a quenching effect depending on the particle stopping power.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Electron dynamics of the buffer layer and bilayer graphene on SiC

Angle- and time-resolved two-photon photoemission (TPPE) was used to investigate electronic states in the buffer layer of 4H-SiC(0001). An image potential state (IPS) series was observed on this strongly surface-bound buffer layer, and dispersion measurements indicated free-electron-like behavior for all states in this series. These results were compared with TPPE taken on bilayer graphene, which also show the existence of a free-electron-like IPS series. Lifetimes for the n = 2, and n = 3 states were obtained from time-resolved TPPE; slightly increased lifetimes were observed in the bilayer graphene sample for the n = 2 the n = 3 states. Despite the large band gap of graphene at the center of the Brillouin zone, the lifetime results demonstrate that the graphene layers do not behave as a simple tunneling barrier, suggesting that the buffer layer and graphene overlayers play a direct role in the decay of IPS electrons.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

A fresh look at the photoelectron spectrum of bromobenzene: A third-order non-Dyson electron propagator study

The valence-shell ionization spectrum of bromobenzene, as a representative halogen substituted aromatic, was studied using the non-Dyson third-order algebraic-diagrammatic construction [nD-ADC(3)] approximation for the electron propagator. This method, also referred to as IP-ADC(3), was implemented as a part of the Q-Chem program and enables large-scale calculations of the ionization spectra, where the computational effort scales as n{sup 5} with respect to the number of molecular orbitals n. The IP-ADC(3) scheme is ideally suited for investigating low-lying ionization transitions, so fresh insight could be gained into the cationic state manifold of bromobenzene. In particular, the present IP-ADC(3) calculations with the cc-pVTZ basis reveal a whole class of low-lying low-intensity two-hole-one-particle (2h-1p) doublet and quartet states, which are relevant to various photoionization processes. The good qualitative agreement between the theoretical spectral profile for the valence-shell ionization transitions generated with the smaller cc-pVDZ basis set and the experimental photoelectron spectrum measured at a photon energy of 80 eV on the PLÉIADES beamline at the Soleil synchrotron radiation source allowed all the main features to be assigned. Some theoretical aspects of the ionization energy calculations concerning the use of various approximation schemes and basis sets are discussed.

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

Kinetic arrest of field-temperature induced first order phase transition in quasi-one dimensional spin system Ca{sub 3}Co{sub 2}O{sub 6}

We have found that the geometrically frustrated spin chain compound Ca{sub 3}Co{sub 2}O{sub 6} belonging to Ising like universality class with uniaxial anisotropy shows kinetic arrest of first order intermediate phase (IP) to ferrimagnetic (FIM) transition. In this system, dc magnetization measurements followed by different protocols suggest the coexistence of high temperature IP with equilibrium FIM phase in low temperature. Formation of metastable state due to hindered first order transition has also been probed through cooling and heating in unequal field (CHUF) protocol. Kinetically arrested high temperature IP appears to persist down to almost the spin freezing temperature in this system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Correlation consistent basis sets for actinides. II. The atoms Ac and Np–Lr

New correlation consistent basis sets optimized using the all-electron third-order Douglas-Kroll-Hess (DKH3) scalar relativistic Hamiltonian are reported for the actinide elements Ac and Np through Lr. These complete the series of sets reported previously for Th–U [K. A. Peterson, J. Chem. Phys. 142, 074105 (2015); M. Vasiliu et al., J. Phys. Chem. A 119, 11422 (2015)]. The new sets range in size from double- to quadruple-zeta and encompass both those optimized for valence (6s6p5f7s6d) and outer-core electron correlations (valence + 5s5p5d). The final sets have been contracted for both the DKH3 and eXact 2-component (X2C) Hamiltonians, yielding cc-pVnZ-DK3/cc-pVnZ-X2C sets for valence correlation and cc-pwCVnZ-DK3/cc-pwCVnZ-X2C sets for outer-core correlation (n = D, T, Q in each case). In order to test the effectiveness of the new basis sets, both atomic and molecular benchmark calculations have been carried out. In the first case, the first three atomic ionization potentials (IPs) of all the actinide elements Ac–Lr have been calculated using the Feller-Peterson-Dixon (FPD) composite approach, primarily with the multireference configuration interaction (MRCI) method. Excellent convergence towards the respective complete basis set (CBS) limits is achieved with the new sets, leading to good agreement with experiment, where these exist, after accurately accounting for spin-orbit effects using the 4-component Dirac-Hartree-Fock method. For a molecular test, the IP and atomization energy (AE) of PuO 2 have been calculated also using the FPD method but using a coupled cluster approach with spin-orbit coupling accounted for using the 4-component MRCI. The present calculations yield an IP 0 for PuO 2 of 159.8 kcal/mol, which is in excellent agreement with the experimental electron transfer bracketing value of 162 ± 3 kcal/mol. Likewise, the calculated 0 K AE of 305.6 kcal/mol is in very good agreement with the currently accepted experimental value of 303.1 ± 5 kcal/mol. The ground state of PuO 2 is predicted to be the 5 Σ$+\atop{0g}$ state.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Beyond chemical accuracy in the heavy p-block: The first ionization potentials and electron affinities of Ga-Kr, In-Xe, and Tl-Rn

A relativistic coupled-cluster version of the Feller-Peterson-Dixon (FPD) composite method was previously used to accurately calculate the first ionization potentials (IP) and electron affinities (EAs) of the post-d, p-block elements Ga–Rn. Complete basis set (CBS) extrapolations including outer-core correlation at the CCSD(T) level of theory were combined with contributions from higher order electron correlation up to CCSDTQ, quantum electrodynamic effects (Lamb shift), and spin-orbit (SO) coupling including the Gaunt contribution. Several methods for including SO were investigated, in which all involved the four-component (4c) Dirac-Coulomb (DC) Hamiltonian. Here, the treatment of SO coupling was the contribution that limited the final accuracy of the present results. In the cases where 4c-DC-CCSD(T) could be reliably used for the SO contributions, the final composite IPs and EAs agreed with the available experimental values to within an unsigned average error of just 0.16 and 0.20 kcal/mol, respectively. In all cases the final IPs and EAs were within 1 kcal/mol of the available experimental values, except for the EAs of the group 13 elements (Ga, In, Tl), where the currently accepted experimental values appear to be too large by as much as 4 kcal/mol. The values predicted in this work, which have estimated uncertainties of ±0.5 kcal/mol, are 5.25 (Ga), 7.69 (In), and 7.39 (Tl) kcal/mol. For the EAs of Po and At, which do not have experimental values, the current calculations predict values of 34.2 and 55.8 kcal/mol with estimated uncertainties of ±0.6 and ±0.3 kcal/mol, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism

We describe the relationship between the GW approximation and various equation-of-motion (EOM) coupled-cluster (CC) theories. We demonstrate the exact equivalence of the G0W0 approximation and the propagator theory for an electron–boson problem in a particular excitation basis. From there, we establish equivalence within the quasi-boson picture to the IP+EA-EOM unitary CC propagator. We analyze the incomplete description of screening provided by the standard similarity-transformed IP+EA-EOM-CC and the recently introduced G0W0 Tamm–Dancoff approximation. We further consider the approximate decoupling of IP and EA sectors in EOM-CC treatments and devise the analogous particle–hole decoupling approach for the G0W0 approximation. Finally, we numerically demonstrate the exact relationships and magnitude of the approximations in the calculations of a set of molecular ionization potentials and electron affinities.

Chemistry↗
DOE OSTI2018

Scenario development during commissioning operations on the National Spherical Torus Experiment Upgrade

The National Spherical Torus Experiment Upgrade (NSTX-U) will advance the physics basis required for achieving steady-state, high-beta, and high-confinement conditions in a tokamak by accessing high toroidal field (1 T) and plasma current (1.0 - 2.0 MA) in a low aspect ratio geometry (A = 1.6 - 1.8) with flexible auxiliary heating systems (12 MW NBI, 6 MW HHFW). This paper describes progress in the development of L- and Hmode discharge scenarios and the commissioning of operational tools in the first ten weeks of operation that enable the scientific mission of NSTX-U. Vacuum field calculations completed prior to operations supported the rapid development and optimization of inductive breakdown at different values of ohmic solenoid current. The toroidal magnetic field (BT0 = 0.65 T) exceeded the maximum values achieved on NSTX and novel long-pulse L-mode discharges with regular sawtooth activity exceeded the longest pulses produced on NSTX (tpulse > 1.8s). The increased flux of the central solenoid facilitated the development of stationary L-mode discharges over a range of density and plasma current (Ip). H-mode discharges achieved similar levels of stored energy, confinement (H98y,2 > 1) and stability (βN/βN-nowall > 1) compared to NSTX discharges for Ip ≤ 1 MA. High-performance H-mode scenarios require an L-H transition early in the Ip ramp-up phase in order to obtain low internal inductance (li) throughout the discharge, which is conducive to maintaining vertical stability at high elongation (κ > 2.2) and achieving long periods of MHD quiescent operations. The rapid progress in developing L- and H-mode scenarios in support of the scientific program was enabled by advances in real-time plasma control, efficient error field identification and correction, effective conditioning of the graphite wall and excellent diagnostic availability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Flexible visualization of a 3rd party Intrusion Prevention (Security) tool: A use case with the ELK stack

A difficult aspect of cyber security is the ability to achieve automated real time intrusion prevention across various sets of systems. To this extent, several companies are offering comprehensive solutions that leverage an "accuracy of scale" and moving much of the intelligence and detection on the Cloud, relying on an ever-growing set of data and analytics to increase decision accuracy. Often, they provide tools to visualize the decision workflows in attack prevention (as well as tune the algorithm) but those solutions are not always practical as companies see the problem as "global" that is, from a unified Cyber-security standpoint. However, a key to a successful Cyber-security program is transparency and trust: from an experimental team viewpoint, this specifically means having the ability to immediately see what and from where, who has been blocked and being able to inform the community in case of a revoked access without the need for filing a "ticket" (that may eventually be answered) – in other words, rapid response to their user-base is essential but solutions targeting "sub-groups" in an organization are not often available. We have come up with a versatile solution leveraging the ELK stack (Elasticsearch, Logstash, & Kibana) and an IPS (Intrusion Prevention System) based WAF (Web Application Firewall) from Signal Sciences. Signal Science allows the streaming of detailed logs in a Logstash format suitable for custom solutions for visualization. By combining these two tools, we have strengthened our security posture and enabled individual experiments to monitor their own traffic. Specifically, the IPS WAF provides unique data such as country of origin, protocol, response code, source IP, and paths accessed. In this contribution, we will show how we engineered a visualization solution so experiment groups could access a dashboard with predefined graphs but also, where they can create individual customizable dashboards used to display blocked traffic and troubleshoot latency issues. We will discuss the details and procedures for developing and configuring these tools and how it benefits cyber security postures across our scientific based environment.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Web Proxy Auto Discovery for the WLCG

All four of the LHC experiments depend on web proxies (that is, squids) at each grid site to support software distribution by the CernVM FileSystem (CVMFS). CMS and ATLAS also use web proxies for conditions data distributed through the Frontier Distributed Database caching system. ATLAS & CMS each have their own methods for their grid jobs to find out which web proxies to use for Frontier at each site, and CVMFS has a third method. Those diverse methods limit usability and flexibility, particularly for opportunistic use cases, where an experiment’s jobs are run at sites that do not primarily support that experiment. This paper describes a new Worldwide LHC Computing Grid (WLCG) system for discovering the addresses of web proxies. The system is based on an internet standard called Web Proxy Auto Discovery (WPAD). WPAD is in turn based on another standard called Proxy Auto Configuration (PAC). Both the Frontier and CVMFS clients support this standard. The input into the WLCG system comes from squids registered in the ATLAS Grid Information System (AGIS) and CMS SITECONF files, cross-checked with squids registered by sites in the Grid Configuration Database (GOCDB) and the OSG Information Management (OIM) system, and combined with some exceptions manually configured by people from ATLAS and CMS who operate WLCG Squid monitoring. WPAD servers at CERN respond to http requests from grid nodes all over the world with a PAC file that lists available web proxies, based on IP addresses matched from a database that contains the IP address ranges registered to organizations. Large grid sites are encouraged to supply their own WPAD web servers for more flexibility, to avoid being affected by short term long distance network outages, and to offload the WLCG WPAD servers at CERN. The CERN WPAD servers additionally support requests from jobs running at non-grid sites (particularly for LHC@Home) which it directs to the nearest publicly accessible web proxy servers. Furthermore, the responses to those requests are geographically ordered based on a separate database that maps IP addresses to longitude and latitude.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Murchison widefield array observations of anomalous variability: a serendipitous night-time detection of interplanetary scintillation

We present observations of high-amplitude rapid (2 s) variability toward two bright, compact extragalactic radio sources out of several hundred of the brightest radio sources in one of the 30{sup ∘}×30{sup ∘} Murchison Widefield Array (MWA) Epoch of Reionization fields using the MWA at 155 MHz. After rejecting intrinsic, instrumental, and ionospheric origins we consider the most likely explanation for this variability to be interplanetary scintillation (IPS), likely the result of a large coronal mass ejection propagating from the Sun. This is confirmed by roughly contemporaneous observations with the Ooty Radio Telescope. We see evidence for structure on spatial scales ranging from <1000 to >10{sup 6} km. The serendipitous night-time nature of these detections illustrates the new regime that the MWA has opened for IPS studies with sensitive night-time, wide-field, low-frequency observations. This regime complements traditional dedicated strategies for observing IPS and can be utilized in real-time to facilitate dedicated follow-up observations. At the same time, it allows large-scale surveys for compact (arcsec) structures in low-frequency radio sources despite the 2{sup ′} resolution of the array.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Sequential computation of elementary modes and minimal cut sets in genome-scale metabolic networks using alternate integer linear programming

Elementary (flux) modes (EMs) have served as a valuable tool for investigating structural and functional properties of metabolic networks. Identification of the full set of EMs in genome-scale networks remains challenging due to combinatorial explosion of EMs in complex networks. It is often, however, that only a small subset of relevant EMs needs to be known, for which optimization-based sequential computation is a useful alternative. Most of the currently available methods along this line are based on the iterative use of mixed integer linear programming (MILP), the effectiveness of which significantly deteriorates as the number of iterations builds up. To alleviate the computational burden associated with the MILP implementation, we here present a novel optimization algorithm termed alternate integer linear programming (AILP). Results: Our algorithm was designed to iteratively solve a pair of integer programming (IP) and linear programming (LP) to compute EMs in a sequential manner. In each step, the IP identifies a minimal subset of reactions, the deletion of which disables all previously identified EMs. Thus, a subsequent LP solution subject to this reaction deletion constraint becomes a distinct EM. In cases where no feasible LP solution is available, IP-derived reaction deletion sets represent minimal cut sets (MCSs). Despite the additional computation of MCSs, AILP achieved significant time reduction in computing EMs by orders of magnitude. The proposed AILP algorithm not only offers a computational advantage in the EM analysis of genome-scale networks, but also improves the understanding of the linkage between EMs and MCSs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Efficacy of Midazolam and Ketamine Combination Therapy over Midazolam Monotherapy against Soman Exposure in Carboxylesterase Knockout Mice

Introduction Chemical warfare nerve agents (CWNAs) inhibit acetylcholinesterase (AChE), which leads to status epilepticus (SE), spontaneous recurrent seizures (SRS) and severe neuropathology when treatment is delayed. In addition to binding to AChE, some organophosphorus (OP) CWNAs such as soman (GD) also inhibit carboxylesterase (CaE), which acts as a bioscavenger and can thus reduce the severity of the toxicity of OP agent exposure. Unlike humans, rodents have plasma CaE activity. The CaE knockout (ES1−/−) mouse specifically lacks plasma CaE and might better model human GD exposure compared to wildtype rodents. Delayed treatment of CWNA‐induced SE with midazolam leads to benzodiazepine‐refractory SE. We evaluated combination therapy of midazolam and the NMDA antagonist ketamine in male and female mice for efficacy against soman‐induced lethality, SE and epileptogenesis. Methods Mice implanted with telemetry transmitters for electroencephalography (EEG) seizure identification were exposed to 82 μg/kg GD (~4LD 50 ) and treated with an admix (ip) of atropine sulfate (4 mg/kg) and HI‐6 (50 mg/kg) 1 min after exposure, and with midazolam (3 mg/kg; ip) alone or in combination with ketamine (30 mg/kg, ip) at 40 min after seizure onset. Mice were continuously recorded to evaluate initial seizure duration and SRS and then euthanized 2 weeks after exposure for neuropathology assessment. Results Delayed treatment with midazolam resulted in poor survival, was unable to rapidly terminate behavioral or EEG seizure activity and did not prevent the development of SRS or neuronal loss following GD exposure. Combination therapy of midazolam and ketamine resulted in improved outcome, including an increase in survival from 30% to 78% in female and from 57% to 77% in males compared to midazolam monotherapy. In addition, the incidence of epileptogenesis was lower in mice treated with ketamine and midazolam dual therapy compared to midazolam monotherapy. Conclusions This study demonstrates that delayed treatment of SE with midazolam is not fully protective against the GD‐induced epileptogenesis and neuropathology, exemplifying the need for adjunct treatment to midazolam to prevent or reduce effects of GD‐induced SE. Ketamine combination with midazolam improves outcome. Support or Funding Information Research was supported by the CounterACT Program, NIH OD, and the NINDS (Grant 1R21NS103820‐01 to LA Lumley‐Lange) and by DTRA‐JSTO. Erica Kundrick, Katie Walker, and Sean O'Brien were supported in part by an appointment to the Research Participation Program for the U.S. Army Medical Research and Materiel Command administered by the Oak Ridge Institute for Science and Education through an agreement between the U.S. Department of Energy and U.S. Army Medical Research and Materiel Command. This abstract is from the Experimental Biology 2019 Meeting. There is no full text article associated with this abstract published in The FASEB Journal .

Marrero‐Rosado, Brenda↗
DOE OSTI2010

Determination of the first ionization potential of technetium

The first ionization potential (IP) of technetium (Tc) has been determined by evaluating Rydberg convergences toward the first ionization potential as well as toward two low-lying excited states of the singly charged Tc ion. The Rydberg states were excited and detected by applying multiphoton resonance ionization mass spectrometry (RIMS) on the long-lived isotope {sup 99g}Tc using a three-color excitation scheme. The observed Rydberg convergences yield a result for the first ionization potential of Tc V{sub IP}(Tc)=7.119380(32) eV. This precise value for V{sub IP}(Tc) is somewhat lower than the so far published data of 7.23 eV or 7.28 eV, dating back to the 1950s.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Above-threshold multiphoton photoemission from noble metal surfaces

Exciting solids with intense femtosecond laser pulses prompts electrons of the interrogated material to respond in a highly nonlinear manner, as is evident in the emission of high-order harmonic radiation and photoelectrons with kinetic energies well above that of the driving photons. Such high-field interactions can be resolved, for example, in above-threshold multiphoton photoemission (ATP) spectroscopy. In this work, we interrogate the nonlinear photoelectric responses of the pristine copper, silver, and gold noble metal surfaces in (111) and (100) crystal orientations in the perturbative regime. Using multiphoton photoemission spectroscopy (mPP) excited by finely tuned optical fields, we characterize enhancement of the mPP and ATP yields from (111) surfaces in selected k||-momentum ranges when the occupied Shockley surface (SS) states are (near-)resonantly coupled by multiphoton transitions to image potential (IP) intermediate states in the excitation process. The ATP signal from the IP states of (111) surfaces is largely defined by their formation through polarization of SS electrons; this observation is contrasted with ATP experiments from the Ag(100) surface, for which the SS becomes an unoccupied resonance and the IP states can only be excited from bands with significantly more bulk character. In addition, based on the optical power and nonlinear order-dependent mPP spectra, we provide evidence for ATP being a one-step, rather than a sequential process, as previously postulated.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Prediction and observation of intermodulation sidebands from anharmonic phonons in NaBr

A quantum Langevin model, like models from optomechanics, was developed for phonons. It predicts intermodulation phonon sidebands (IPSs) in anharmonic crystals. Ab initio calculations of anharmonic phonons in rock-salt NaBr showed these spectral features as many-body effects. Modern inelastic neutron scattering measurements on a crystal of NaBr at 300 K revealed diffuse intensity at high phonon energy from a predicted upper IPS. The transverse optical (TO) part of the new features originates from phonon intermodulation between the transverse acoustic (TA) and TO phonons. The longitudinal optical spectral features originate from three-phonon coupling between the TA modes and the TO lattice modes. The partner lower IPS proves to be an intrinsic localized mode. Interactions with the thermal bath broaden and redistribute the spectral weight of the IPS pair. These sidebands are a probe of the anharmonicity and quantum noise of phonons in NaBr and suggest novel interactions between photons and phonons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Supercurrent in a p-wave holographic superconductor

The p-wave and p+ip-wave holographic superconductors with fixed DC supercurrent are studied by introducing a nonvanishing vector potential. We find that close to the critical temperature T{sub c} of zero current, the numerical results of both the p-wave model and the p+ip model are the same as those of Ginzburg-Landau (GL) theory; for example, the critical current is j{sub c}{approx}(T{sub c}-T){sup 3/2} and the phase transition in the presence of a DC current is a first-order transition. Beside the similar results between both models, the p+ip superconductor shows isotropic behavior for the supercurrent, while the p-wave superconductor shows anisotropic behavior for the supercurrent.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗