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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 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
NASA NTRS1975

Emission of nearly stripped carbon and oxygen from the sun

Energy spectra of nearly stripped carbon and oxygen nuclei were observed during several solar particle events indicating a systematic deviation of these spectra from a simple power law. The spectra bend below 100 keV per nucleon and the degree of turn-over are highly correlated with the size of the flare, as measured by the event averaged flux of 130 to 220 keV protons. The energy spectra of helium computed for the same time periods do not show a similar feature. A large variability of the alpha/CNO ratio from event to event (from 2 to about 20 at 40 keV per nucleon) is found, and, in all cases examined, the carbon and oxygen nuclei are nearly fully stripped. These results are interpreted as evidence for storage of energetic ions in hot (T sub e is approximatey 1.5 million K) coronal regions, followed by strong adiabatic deceleration.

Sciambi, R. K.↗
NASA NTRS1994

Fe XXV temperatures in flares from the Yohkoh Bragg crystal spectrometer

Studies by Doschek et al. using P78-1 and Solar Maximum Misson (SMM) data have shown that the ratio of intensities of the Fe XXV and Ca XIX resonance lines can be expressed as a function of Fe XXV temperature. Using a more recent data set consisting of 13 flares observed by the Bragg crystal spectrometer (BCS) experiment on board Yohkoh, we find a nearly identical functional relationship between the same resonance line ratios and Fe XXV temperatures. We use this functional relationship to obtain resonance line ratio temperatures (T(sub RLR)) for each flare in our data set, and compare them with temperatures resulting from application of a simple spectral fitting method. (T(sub SSF)) to individal Fe XXV spectra. We also use a more involved free-parameter spectral fitting method to deduce temperatures (T(sub FSF)) from some of these spectra. On average, agreement between T(sub RLR) and T(sub SSF) improves as a flare progresses in time, with average agreements of 10.0% +/- 5.2%, 6.4% +/- 5.4%, and 5.0% +/- 3.9% over the rise, peak, and decay phases, respectively. Deviations between T(sub RLR) and T(sub FSF) are about the same or smaller. Thus, for most analysis purposes, all three methods yield virtually identical temperatures in flares. The somewhat poorer agreement between T(sub SSF) and T(sub RLR) during the earlier phases may be partially a result of difficulties in obtaining precise values for temperatures from spectral fits when blueshifts and large nonthermal broadenings are present in the spectra. Because of the high sensitivity of the Yohkoh BCS compared to that of BCS experiments on earlier spacecraft, we can for the first time consistently observe the heating phase of flares in Fe XXV.

Sterling, Alphonse C.↗
NASA NTRS2010

Single-Receiver GPS Phase Bias Resolution

Existing software has been modified to yield the benefits of integer fixed double-differenced GPS-phased ambiguities when processing data from a single GPS receiver with no access to any other GPS receiver data. When the double-differenced combination of phase biases can be fixed reliably, a significant improvement in solution accuracy is obtained. This innovation uses a large global set of GPS receivers (40 to 80 receivers) to solve for the GPS satellite orbits and clocks (along with any other parameters). In this process, integer ambiguities are fixed and information on the ambiguity constraints is saved. For each GPS transmitter/receiver pair, the process saves the arc start and stop times, the wide-lane average value for the arc, the standard deviation of the wide lane, and the dual-frequency phase bias after bias fixing for the arc. The second step of the process uses the orbit and clock information, the bias information from the global solution, and only data from the single receiver to resolve double-differenced phase combinations. It is called "resolved" instead of "fixed" because constraints are introduced into the problem with a finite data weight to better account for possible errors. A receiver in orbit has much shorter continuous passes of data than a receiver fixed to the Earth. The method has parameters to account for this. In particular, differences in drifting wide-lane values must be handled differently. The first step of the process is automated, using two JPL software sets, Longarc and Gipsy-Oasis. The resulting orbit/clock and bias information files are posted on anonymous ftp for use by any licensed Gipsy-Oasis user. The second step is implemented in the Gipsy-Oasis executable, gd2p.pl, which automates the entire process, including fetching the information from anonymous ftp

Bertiger, William I.↗
DOE OSTI2023

Skyrme–Hartree–Fock–Bogoliubov mass models on a 3D mesh: IIb. Fission properties of BSkG2

Large-scale models of nuclear structure are currently the only way to provide consistent datasets for the many properties of thousands of exotic nuclei that are required by nucleosynthesis simulations. In [W. Ryssens et al., Eur. Phys. J. A 58, 246 (2022)], we recently presented the new BSkG2 model based on an energy density functional of the Skyrme type. Relying on a flexible three-dimensional coordinate representation of the nucleus, the model takes into account both triaxial deformation and time-reversal symmetry breaking. BSkG2 achieves a state-of-the-art global description of nuclear ground state (g.s.) properties and reproduces in particular the known masses with a root-mean-square (rms) deviation of 678 keV. Moving beyond g.s. properties, the model also reproduces all empirical values for the primary and secondary barriers as well as isomer excitation energies of actinide nuclei with rms deviations below 500 keV, i.e. with unprecedented accuracy. Here we discuss in detail the extension of our framework to the calculation of the fission barriers of 45 actinide nuclei, including odd-mass and odd-odd systems. We focus in particular on the impact of symmetry breaking which is key to the accuracy of the model: we allow systematically for axial, reflection and time-reversal symmetry breaking. The effect of the latter on the fission properties of odd-mass and odd-odd nuclei is small, but we find that allowing for shapes with triaxial or octupole deformation, as well as shapes with both, is crucial to achieving this accuracy. Here, the numerical accuracy of our coordinate space approach, the variety of nuclear configurations explored and the simultaneous successful description of fission properties and known masses makes BSkG2 the tool of choice for the large-scale study of nuclear structure.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2016

NIAC Phase I Study Final Report on Large Ultra-Lightweight Photonic Muscle Space Structures

The research goal is to develop new tools support NASA's mission of understanding of the Cosmos by developing cost effective solutions that yield a leap in performance and science data. 'Maikalani' in Hawaiian translates to, "knowledge we gain from the cosmos." Missions like Hubble have fundamentally changed humanity's view of the cosmos. Last year's Nobel prize in physics was a result of astronomical discoveries. $9B class JWST size (6.5 meter diameter) space telescopes, when launched are anticipated to rewrite our knowledge of physics. Here we report on a neoteric meta-material telescope mirror technology designed to enable a factor of 100 or more reduction in areal density, a factor of 100 reduction in telescope production and launch costs as well as other advantages; a leap to enable missions to image the cosmos in unprecedented detail, with the associated gain in knowledge. Whether terahertz, visible or X-ray, reflectors used for high quality electromagnetic imaging require shape accuracy (surface figure) to far better than 1 wavelength (lambda) of the incident photons, more typically lambda/10 or better. Imaging visible light therefore requires mirror surfaces that approximate a desired curve (e.g. a sphere or paraboloid) with smooth shape deviation of th less than approximately 1/1000 the diameter of a human hair. This requires either thick high modulus material like glass or metal, or actuators to control mirror shape. During Phase I our team studied a novel solution to this systems level design mass/shape tradespace requirement both to advance the innovative space technology concept and also to help NASA and other agencies meet current operational and future mission requirements. Extreme and revolutionary NASA imaging missions such as Terrestrial Planet Imager (TPI) require lightweight mirrors with minimum diameters of 20 to 40 meters. For reference, NASA's great achievement; the Hubble space telescope, is only 2.4 meters in diameter. What is required is a way to make large inexpensive deployable mirrors where the cost is measured in millions, not billions like current efforts. For example we seek an interim goal within 10 years of a Hubble size (2.4m) primary mirror weighing 1 pound at a cost of 10K in materials. Described here is a technology using thin ultra lightweight materials where shape can be controlled simply with a beam of light, allowing imaging with incredibly low mass yet precisely shaped mirrors. These " Photonic Muscle" substrates will eventually make precision control of giant s p a c e apertures (mirrors) possible. OCCAM substrates make precision control of giant ultra light-weight mirror apertures possible. This technology is posed to create a revolution in remote sensing by making large ultra lightweight space telescopes a fiscal and material reality over the next decade.

Cosmos↗
DOE OSTI2022

Hybrid Layered Double Perovskite Halides of Transition Metals

Hybrid layered double perovskite (HLDP) halides comprise hexacoordinated 1+ and 3+ metals in the octahedral sites within a perovskite layer and organic amine cations between the layers. Here, progress on such materials has hitherto been limited to compounds containing main group 3+ ions isoelectronic with Pb II (such as Sb III and Bi III ). Furthermore, we report eight HLDP halides from the A 2 M I M III X 8 family, where A = para-phenylenediammonium (PPDA), 1,4-butanediammonium (1,4-BDA), or 1,3-propanediammonium (1,3-PDA); M I = Cu or Ag; M III = Ru or Mo; X = Cl or Br. The optical band gaps, which lie in the range 1.55 to 2.05 eV, are tunable according to the layer composition, but are largely independent of the spacer. Magnetic measurements carried out for (PPDA) 2 Ag I Ru III Cl 8 and (PPDA) 2 Ag I Mo III Cl 8 show no obvious evidence of a magnetic ordering transition. While the t 2g 3 Mo III compound displays Curie–Weiss behavior for a spin-only d 3 ion, the t 2g 5 Ru III compound displays marked deviations from the Kotani theory.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Quantitative analysis of treatment process time and throughput capacity for spot scanning proton therapy

Purpose: To determine the patient throughput and the overall efficiency of the spot scanning system by analyzing treatment time, equipment availability, and maximum daily capacity for the current spot scanning port at Proton Therapy Center Houston and to assess the daily throughput capacity for a hypothetical spot scanning proton therapy center. Methods: At their proton therapy center, the authors have been recording in an electronic medical record system all treatment data, including disease site, number of fields, number of fractions, delivered dose, energy, range, number of spots, and number of layers for every treatment field. The authors analyzed delivery system downtimes that had been recorded for every equipment failure and associated incidents. These data were used to evaluate the patient census, patient distribution as a function of the number of fields and total target volume, and equipment clinical availability. The duration of each treatment session from patient walk-in to patient walk-out of the spot scanning treatment room was measured for 64 patients with head and neck, central nervous system, thoracic, and genitourinary cancers. The authors retrieved data for total target volume and the numbers of layers and spots for all fields from treatment plans for a total of 271 patients (including the above 64 patients). A sensitivity analysis of daily throughput capacity was performed by varying seven parameters in a throughput capacity model. Results: The mean monthly equipment clinical availability for the spot scanning port in April 2012–March 2015 was 98.5%. Approximately 1500 patients had received spot scanning proton therapy as of March 2015. The major disease sites treated in September 2012–August 2014 were the genitourinary system (34%), head and neck (30%), central nervous system (21%), and thorax (14%), with other sites accounting for the remaining 1%. Spot scanning beam delivery time increased with total target volume and accounted for approximately 30%–40% of total treatment time for the total target volumes exceeding 200 cm{sup 3}, which was the case for more than 80% of the patients in this study. When total treatment time was modeled as a function of the number of fields and total target volume, the model overestimated total treatment time by 12% on average, with a standard deviation of 32%. A sensitivity analysis of throughput capacity for a hypothetical four-room spot scanning proton therapy center identified several priority items for improvements in throughput capacity, including operation time, beam delivery time, and patient immobilization and setup time. Conclusions: The spot scanning port at our proton therapy center has operated at a high performance level and has been used to treat a large number of complex cases. Further improvements in efficiency may be feasible in the areas of facility operation, beam delivery, patient immobilization and setup, and optimization of treatment scheduling.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Search for electroweak production of charginos and sleptons decaying into final states with two leptons and missing transverse momentum in $$\sqrt{s}=13$$s=13 $$\text {TeV}$$TeV pp collisions using the ATLAS detector

© 2020, CERN for the benefit of the ATLAS collaboration. A search for the electroweak production of charginos and sleptons decaying into final states with two electrons or muons is presented. The analysis is based on 139 fb- 1 of proton–proton collisions recorded by the ATLAS detector at the Large Hadron Collider at s=13 TeV. Three R-parity-conserving scenarios where the lightest neutralino is the lightest supersymmetric particle are considered: the production of chargino pairs with decays via either W bosons or sleptons, and the direct production of slepton pairs. The analysis is optimised for the first of these scenarios, but the results are also interpreted in the others. No significant deviations from the Standard Model expectations are observed and limits at 95% confidence level are set on the masses of relevant supersymmetric particles in each of the scenarios. For a massless lightest neutralino, masses up to 420 Ge are excluded for the production of the lightest-chargino pairs assuming W-boson-mediated decays and up to 1 TeV for slepton-mediated decays, whereas for slepton-pair production masses up to 700 Ge are excluded assuming three generations of mass-degenerate sleptons.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Nuclear Data to Reduce Uncertainties in Reactor Antineutrino Measurements

The large quantities of antineutrinos produced through the decay of fission fragments in nuclear reactors provide an opportunity to study the properties of these particles and investigate their use in reactor monitoring. The reactor antineutrino spectra are measured using specialized, large area detectors that detect antineutrinos through inverse beta decay, electron elastic scattering, or coherent elastic neutrino nucleus scattering; although, inverse beta decay is the only demonstrated method so far. Reactor monitoring takes advantage of the differences in the antineutrino yield and spectra resulting from uranium and plutonium fission providing an opportunity to estimate the fissile material composition in the reactor. Recent experiments reveal a deviation between the measured and calculated antineutrino flux and spectra (the reactor anomaly) indicating either the existence of yet undiscovered neutrino physics, uncertainties in the reactor source term calculation, incorrect nuclear data, or a combination of all three. To address the nuclear data that impact the antineutrino spectrum calculations and measurements, an international group of over 180 experts in antineutrino physics, reactor analysis, detector development, and nuclear data came together during the Workshop on Nuclear Data for Reactor Antineutrino Measurements (WoNDRAM) to discuss nuclear data needs and achieve concordance on a set of recommended priorities for nuclear data improvements. Three topical sessions focused on the reactor source term, the antineutrino spectrum, and the detector response, provided a forum to gain consensus amongst the participants on the most important data improvements to address two goals: 1) understand the reactor anomaly and 2) improve the ability to monitor reactors using antineutrinos. This report summarizes the outcomes of the workshop discussions and the recommendations for nuclear data efforts that reduce reactor antineutrino measurement uncertainties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1985

New aspects in nucleon-nucleus collisions and EAS properties around 10(6) GeV

At energies higher than 2 x 10 to the 5 GeV, very little information exists on detailed properties of nucleon-nucleon collision; the rare elements are coming from jets, and, as nondirect improvements from gamma-ray families. The results exhibit some conflicting features, or, at least, very large fluctuations like copious production of gamma-rays in opposition to Centauro-like events, sometimes suggest that phase transition to quark gluon plasma occurs in nucleus-nucleus collisions and even in nucleon-nucleus collision. The multicluster phenomenological model (MPM) extrapolated for extensive air showers EAS simulation up to 5 x 10 to the 6 GeV to put in evidence some significant deviation between experimental data and prediction.

Capdevielle, J. N.↗
DOE OSTI2022

Comparison of Lagrangian Superdroplet and Eulerian Double-Moment Spectral Microphysics Schemes in Large-Eddy Simulations of an Isolated Cumulus Congestus Cloud

Abstract Advanced microphysics schemes (such as Eulerian bin and Lagrangian superdroplet) are becoming standard tools for cloud physics research and parameterization development. This study compares a double-moment bin scheme and a Lagrangian superdroplet scheme via large-eddy simulations of nonprecipitating and precipitating cumulus congestus clouds. Cloud water mixing ratio in the bin simulations is reduced compared to the Lagrangian simulations in the upper part of the cloud, likely from numerical diffusion, which is absent in the Lagrangian approach. Greater diffusion in the bin simulations is compensated by more secondary droplet activation (activation above cloud base), leading to similar or somewhat higher droplet number concentrations and smaller mean droplet radius than the Lagrangian simulations for the nonprecipitating case. The bin scheme also produces a significantly larger standard deviation of droplet radius than the superdroplet method, likely due to diffusion associated with the vertical advection of bin variables. However, the spectral width in the bin simulations is insensitive to the grid spacing between 50 and 100 m, suggesting other mechanisms may be compensating for diffusion as the grid spacing is modified. For the precipitating case, larger spectral width in the bin simulations initiates rain earlier and enhances rain development in a positive feedback loop. However, with time, rain formation in the superdroplet simulations catches up to the bin simulations. Offline calculations using the same drop size distributions in both schemes show that the different numerical methods for treating collision–coalescence also contribute to differences in rain formation. The stochastic collision–coalescence in the superdroplet method introduces more variability in drop growth for a given rain mixing ratio.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Development of Hot-Isostatic Pressing for Treatment of UK ILW Radioactive Wastes - 18280

Hot-Isostatic Pressing (HIPing) has been proposed as an improved method for the treatment of radioactive wastes in the UK. Sludges and slurries housed on the Sellafield site are a prime candidate for HIP treatment due to their large volumes and issues associated with the use of the baseline cementation strategy. Options have been developed by GeoRoc Ltd to co-process these wastes, including a detailed conceptual plant design. This paper will describe research and development aimed at demonstrating the viability of the concept presented in this design. This paper summarizes two studies performed to address the knowledge gaps identified for treatment of these wastes using HIP technology. The first study related to the poorly characterized nature of the wastes, which requires any treatment option to be flexible in terms of the chemical and physical properties of the waste feed. The second study involved demonstrating that HIPing can be effectively utilized at a scale applicable to treat a waste inventory estimated to be in excess of 5,000 m{sup 3}. The first section of this paper presents a summary of research carried out to determine where variation in the waste stream composition may affect the processing and wasteform produced when HIPing Magnox sludges. This study aimed to qualify where restrictions on the process envelope may exist due to poorly defined waste-stream characteristics. A baseline wasteform was selected with the aim of achieving significant waste volume reduction, while producing a physically and chemically stable wasteform. A glass-bonded magnesium-titanate/magnesium-silicate wasteform was selected as the preferred option for the Magnox sludge wastes. A series of studies investigated the densification and phase formation of waste-forms by altering key variables in the Magnox sludge simulant. To test the extremes of the processable waste loading, samples were produced and characterized at 100 wt% waste-loading for Magnox sludge, Site-Ion Exchange Plant (SIXEP) sand/clinoptilolite and a 50:50 mix of the two waste-streams. Further studies involved a) altering the waste loading to additive mass ratio (to simulate changes in the waste loading/sludge solids content), b) varying the particle size distribution from the datum to include only small or large particulates in the sludge feed; and c) introducing up to 20 wt% metallic Magnox alloy, organic species or carbonate materials (to determine how their inclusion may affect the processing and densification of the materials). A U{sub 3}O{sub 8} loaded sample was also produced using the baseline Magnox sludge formulation. All the tests performed were shown to produce monolithic, well densified waste-forms with substantial volume reductions. Minimal variations from the baseline were noted but the waste-forms produced with these deviations was determined to be of comparable quality to of the baseline product. U{sub 3}O{sub 8} was shown to behave in a similar fashion to the ZrO{sub 2} surrogate used to simulate it in the process envelope studies and was encapsulated in the magnesium titanate/magnesium silicate matrix. This work demonstrates that HIP technology can successfully produce waste-forms across the broad process envelope expected in the Magnox sludge inventory. It is also possible to produce monolithic waste-forms at 100 wt% waste loading from Magnox sludges, SIXEP sand clinoptilolite slurries or a co-processed mixture of the two. The second part of this paper summarizes a commercially relevant demonstration of HIP technology for the treatment of sludge and slurry wastes housed at the Sellafield site (UK). This study culminated in production of the largest HIPed wasteform successfully produced to date. This study was performed in a series of stages. Investigations into formulation and properties of waste-forms were performed at a lab scale to evaluate suitable wasteform systems and identify suitable combinations of additives and waste loadings. Scale up demonstrations were then performed in stages with custom-designed HIP canisters. Scale-up and characterization of key wasteform properties were successfully performed with initial canister volumes of 50 ml, 400 ml and 8 L. Suitable front-end unit operations to produce a granular, free-flowing calcined simulant were demonstrated at an engineering scale. The demonstration was successful in processing a HIP canister with an initial starting volume in excess of 100 L. A 75 % volume reduction from the raw sludge was achieved at scale while demonstrating that HIP is applicable at suitably large scale for immobilization of ILW waste. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Fractionated changes in prostate cancer radiotherapy using cone-beam computed tomography

The high mobility of the bladder and the rectum causes uncertainty in radiation doses prescribed to patients with prostate cancer who undergo radiotherapy (RT) multifraction treatments. The purpose of this study was to estimate the dose received by the bladder, rectum, and prostate from multifraction treatments using daily cone-beam computed tomography (CBCT). Overall, 28 patients with prostate cancer who planned to receive radiation treatments were enrolled in the study. The acquired CBCT before the treatment delivery was registered with the planning CT to map the dose distribution used in the treatment plan for estimating the received dose during clinical treatment. For all 28 patients with 112 data sets, the mean percentage differences (± standard deviation) in the volume and radiation dose were 44% (± 41) and 18% (± 17) for the bladder, 20% (± 21) and 2% (± 2) for the prostate, and 36% (± 29) and 22% (± 15) for the rectum, respectively. Substantial differences between the volumes and radiation dose and those specified in treatment plans were observed. Besides the use of image-guided RT to improve patient setup accuracy, further consideration of large changes in bladder and rectum volumes is strongly suggested when using external beam radiation for prostate cancer.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2024

Search for pair production of boosted Higgs bosons via vector-boson fusion in the $b$$\overline{b}$$b$$\overline{b}$ final state using $pp$ collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

A search for Higgs boson pair production via vector-boson fusion is performed in the Lorentz-boosted regime, where a Higgs boson candidate is reconstructed as a single large-radius jet, using 140 fb−1 of proton–proton collision data at $\sqrt{s}$ = 13 TeV recorded by the ATLAS detector at the Large Hadron Collider. Only Higgs boson decays into bottom quark pairs are considered. The search is particularly sensitive to the quartic coupling between two vector bosons and two Higgs bosons relative to its Standard Model prediction, K 2V . This study constrains K 2V to 0.55 < K 2V < 1.49 at the 95% confidence level. The value K 2V = 0 is excluded with a significance of 3.8 standard deviations with other Higgs boson couplings fixed to their Standard Model values. A search for new heavy spin-0 resonances that would mediate Higgs boson pair production via vector-boson fusion is carried out in the mass range of 1–5 TeV for the first time under several model and decay-width assumptions. No significant deviation from the Standard Model hypothesis is observed and exclusion limits at the 95% confidence level are derived.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Accurate frozen core approximation for all-electron density-functional theory

We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fixing the chemically inactive core electron states. The accuracy and efficiency of this approach are well controlled by a single parameter, the number of frozen orbitals. Explicit corrections for the frozen core orbitals and the unfrozen valence orbitals are introduced, safeguarding against seemingly minor numerical deviations from the assumed orthonormality conditions of the basis functions. A speedup of over twofold can be achieved for the diagonalization step in all-electron density-functional theory simulations containing heavy elements, without any accuracy degradation in terms of the electron density, total energy, and atomic forces. This is demonstrated in a benchmark study covering 103 materials across the Periodic Table and a large-scale simulation of CsPbBr3 with 2560 atoms. Our study provides a rigorous benchmark of the precision of the frozen core approximation (sub-meV per atom for frozen core orbitals below −200 eV) for a wide range of test cases and for chemical elements ranging from Li to Po. The algorithms discussed here are implemented in the open-source Electronic Structure Infrastructure software package.

Yu, Victor Wen-zhe↗
DOE OSTI2024

Accurate and efficient open-source implementation of domain-based local pair natural orbital (DLPNO) coupled-cluster theory using a t1-transformed Hamiltonian

We present an efficient, open-source formulation for coupled-cluster theory through perturbative triples with domain-based local pair natural orbitals [DLPNO-CCSD(T)]. Similar to the implementation of the DLPNO-CCSD(T) method found in the ORCA package, the most expensive integral generation and contraction steps associated with the CCSD(T) method are linear-scaling. In this work, we show that the t1-transformed Hamiltonian allows for a less complex algorithm when evaluating the local CCSD(T) energy without compromising efficiency or accuracy. Our algorithm yields sub-kJ mol−1 deviations for relative energies when compared with canonical CCSD(T), with typical errors being on the order of 0.1 kcal mol−1, using our TightPNO parameters. We extensively tested and optimized our algorithm and parameters for non-covalent interactions, which have been the most difficult interaction to model for orbital (PNO)-based methods historically. To highlight the capabilities of our code, we tested it on large water clusters, as well as insulin (787 atoms).

Chemistry↗
DOE OSTI2014

Measurement of acoustic glitches in solar-type stars from oscillation frequencies observed by Kepler

For the very best and brightest asteroseismic solar-type targets observed by Kepler, the frequency precision is sufficient to determine the acoustic depths of the surface convective layer and the helium ionization zone. Such sharp features inside the acoustic cavity of the star, which we call acoustic glitches, create small oscillatory deviations from the uniform spacing of frequencies in a sequence of oscillation modes with the same spherical harmonic degree. We use these oscillatory signals to determine the acoustic locations of such features in 19 solar-type stars observed by the Kepler mission. Four independent groups of researchers utilized the oscillation frequencies themselves, the second differences of the frequencies and the ratio of the small and large separation to locate the base of the convection zone and the second helium ionization zone. Despite the significantly different methods of analysis, good agreement was found between the results of these four groups, barring a few cases. These results also agree reasonably well with the locations of these layers in representative models of the stars. These results firmly establish the presence of the oscillatory signals in the asteroseismic data and the viability of several techniques to determine the location of acoustic glitches inside stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

PERIODIC SIGNALS IN BINARY MICROLENSING EVENTS

Gravitational microlensing events are powerful tools for the study of stellar populations. In particular, they can be used to discover and study a variety of binary systems. A large number of binary lenses have already been found through microlensing surveys and a few of these systems show strong evidence of orbital motion on the timescale of the lensing event. We expect that more binary lenses of this kind will be detected in the future. For binaries whose orbital period is comparable to the event duration, the orbital motion can cause the lensing signal to deviate drastically from that of a static binary lens. The most striking property of such light curves is the presence of quasi-periodic features, which are produced as the source traverses the same regions in the rotating lens plane. These repeating features contain information about the orbital period of the lens. If this period can be extracted, then much can be learned about the lensing system even without performing time-consuming, detailed light-curve modeling. However, the relative transverse motion between the source and the lens significantly complicates the problem of period extraction. To resolve this difficulty, we present a modification of the standard Lomb–Scargle periodogram analysis. We test our method for four representative binary lens systems and demonstrate its efficiency in correctly extracting binary orbital periods.

79 ASTRONOMY AND ASTROPHYSICS↗