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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Development of a Convolutional Neural Network Classifier for Data Starved Spectra - 20199

The Institute for Clean Energy Technology (ICET) at Mississippi State University is exploring the utility of machine learning in augmenting its mobile radiation surveying platforms, which are currently being developed as means to survey depleted uranium contaminated areas in support of remediation and decommissioning efforts. Mobile survey platforms provide a means to efficiently scan large areas of interest while reducing human exposure to radiation and other hazards. The survey platforms can also be used for scanning for any gamma emitting isotope in addition to depleted uranium. The spectral data that the platforms collect may be data starved with relatively low counts and poorly defined spectral features depending on the speed of the platforms and scintillation detector selection. Such data-starved spectra are difficult to use for isotope identification, requiring advanced knowledge of the possible radionuclides that could be present and environmental factors that could attenuate signals or introduce background noise. These factors in combination with the volume of survey data increases the time it takes to perform analysis of survey data when the source type is unknown. There are a number of algorithms in the field of machine learning that can be used to classify data that would be challenging and time-consuming for a human to identify. Supervised machine learning algorithms train models based on extensive amounts of human-labeled training data. Once sufficiently trained, these models can be used to quickly make high-fidelity predictions on new data. Convolutional neural networks are machine learning algorithms that excel in learning representations of 'shapes'. They do this by taking numerical input data and convolving them with spatial feature detectors referred to as filters. These filters are incrementally adjusted to reduce the prediction error on the data during the backpropagation step of training. Discussed in this paper is the development of a convolutional neural network classifier (CNNC) that can utilize spectral survey data for source discrimination and isotope identification. Bench-top laboratory experiments data using LaBr{sub 3}(Ce) scintillation detectors were used to train and evaluate the performance of the developed CNNC. The CNNC is capable of discriminating a variety of gamma emitting source types, differentiating different forms of uranium (depleted vs. natural), and estimating the amount of uranium for a known geometry. The discussed CNNC may be useful in scenarios where survey systems are deployed in situations where hazardous radioactive material maybe present, but the type is unknown. When used in remediation applications the CNNC can be used to screen-out false positives, helping reduce remediation costs. (authors)

07 ISOTOPE AND RADIATION SOURCES↗
NASA NTRSDate not supplied

Mars Entry, Descent, Landing, and Ascent Systems Sensitivities to Landing Site and Atmospheric Dust

Plans for human missions to Mars continue to go through several architectural changes, dating all the way back to the 1950s [1]. The continuous study, reformulation, and refinement of Mars architectures and system concepts is necessary in order to incorporate evolving mission objectives, technology advancements, and growth in the body of knowledge regarding human factors and the various environments of human space travel. This evolution has continued into the 21st century, with architectures concepts such as NASA’s Design Reference Architecture 5.0 in 2009 [2], The Evolvable Mars Campaign in 2016 [3], and as recently as 2020, an architecture focused on a crewed mission as early as the 2030s that aims to minimizing crewed duration and infrastructure investment for the first mission [4]. Within these architectures, numerous studies around the current concept designs for Mars entry, descent, landing, and ascent (EDLA) systems have been performed over the last half a decade [[5], [6], [7], [8], [9], [10]]. Despite the breadth and depth of these studies, landing site, a key design parameter relevant to the design of EDLA systems, has remained nebulous over the years, largely due to the ever evolving mission objectives and architecture concept over the decades. However, the specific landing site has direct impact on the altitude and atmospheric conditions, which subsequently impact the design of EDLA systems. To accommodate the lack of a specific landing site, a baseline reference altitude of 0 km relative to the Mars Orbiter Laser Altimeter (MOLA), which is similar to an Earth sea level reference, has typically been selected and fixed for these past studies. Similarly, a baseline reference atmosphere has typically been utilized in these studies, either the Mars Global Reference Atmospheric Model [11], or a general 1982 standard warm, high pressure atmosphere model derived from Viking lander data [12]. Fig. 1 shows the range of elevations across the surface of Mars. Current architectures are focused on latitudes greater than 30 degrees north in an effort to ensure access to frozen water ice. From the figure, it is quickly evident that elevations over the range of longitudes at or above this latitude are significantly varied between roughly -4 to +4 km MOLA. Based on these observations, initial qualitative assessments of the impacts of landing site elevation on EDLA systems were performed. Fig. 2 depicts the expected trends in EDLA system mass for variations in both land site latitude and elevation. The background coloring is a qualitative evaluation of the current knowledge on ice water availability at the latitudes. Further modeling and simulation was performed to obtain numerical predictions of sensitivities to these parameters. Results indicate up to +2% to -4% mass variation from the current baseline Mars Ascent Vehicle concept, with the potential for greater than 6% mass variation at latitudes greater than 70 degrees north. However, variations in the descent system due to landing site were much more significant with mass variations in the range of -15% to +30% around the current baseline Mars Descent System concept. Additionally, Fig. 3 provides a depiction of potential Mars atmospheric density variations with both dust and Martian season. Though the Martian atmosphere is relatively thin compared to Earth’s atmosphere, it still poses significant impact on the design of EDLA systems. Variations in atmospheric density indicated by this slice of data would have significant impact on the design of EDLA systems. However, due to the highly complex nature of atmospheric flight, a qualitative assessment could not be performed. Rather, sensitivity results relied on modeling and simulation to provide numerical results for sensitivities on the current EDLA design concepts under consideration. Understanding these sensitivities is vital to the overall systems design of a Mars architecture. The resulting mass impacts on EDLA systems, driven by landing site elevation and dust level variations, has rippling impacts throughout the architecture that, ultimately, impact the viability of the architecture. Results showed fairly minor mass impacts to the current Mars Ascent Vehicle baseline configuration, roughly -0.6% to + 0.4% mass variations, while the Mars Descent System say greater variations due to dust, roughly -4% to +6% around the baseline concept.

EDLA↗
DOE OSTI2026

Bio-inspired alula-based winglet design for enhanced heat transfer in high temperature fin-and-tube heat exchangers

Fin-and-tube heat exchangers (FTHEs) are widely used for high-temperature flue-gas heat recovery, but their performance is often limited by wake regions and non-uniform fin-surface temperatures. This study proposes and numerically evaluates four bio-inspired longitudinal vortex generator (VG) configurations in a high-temperature FTHE with flue-gas inlet temperature ∼1230 K: double-delta, curved double-delta, alula, and a new curved-alula geometry. The reference fin is not hydraulically plain; it already incorporates leading-edge separation columns and convex protrusions, so the alula-type winglets are assessed as downstream add-ons acting on a strongly disturbed flow. In a second step, perforations (one, two and three circular holes) are introduced into the curved-alula VGs to further tailor the flow field. Three-dimensional simulations with the Shear Stress Transpor (SST) $k - ω$ model, temperature-dependent flue-gas properties and conjugate conduction are carried out for gas-side Reynolds numbers $Re_g ≈ 8.0$ x $10^2 - 3.6$ x $10^3$ (mass flow rates 0.5 – 2.5 g/s), and the designs are compared in terms of surface heat flux, Nusselt number, friction factor and hydrothermal performance factor (HTPF). For this already-promoted fin, the additional downstream winglets provide moderate, incremental hydrothermal gains. At the highest Reynolds number, the best non-perforated design (curved-alula) increases surface heat flux from 1630.9 to 1794.7 kW/m² (∼ 10 % gain) and the Nusselt number from 227.6 to 242.6 (∼ 7 % gain), while the friction factor rises from 0.26 to about 0.30, yielding HTPF values close to unity (∼ 0.9 – 1.0). Introducing circular perforations into the curved-alula winglets acts mainly as a wake-bleeding refinement: the three-hole configuration provides a heat flux of 1824.7 kW/m² and a pressure drop of 127.9 Pa, with HTPF in the range ∼ 1.03 – 1.14 and a small (∼ 1 – 3 %) improvement over the solid curved-alula design. Flow-field analysis shows that the perforated curved-alula VGs shrink tube-wake regions, thin the thermal boundary layer and homogenize the fin-surface temperature (outlet-gas temperature ∼ 510 – 520 K and fin-surface temperature ∼ 420 – 421 K for the three-hole case). An optimal flue-gas mass flow rate of ∼ 1 g/s ($Re_g ≈ 1.5$ x $10^3$) is identified, beyond which additional heat-transfer gains are offset by rapidly increasing pressure losses. Overall, the results highlight that initial fin geometry and VG placement are as important as VG shape: alula-based winglets are expected to yield larger relative gains on simpler flat-fin layouts or when positioned closer to the fin leading edge and tube

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Investigating 3,4-bis(3-nitrofurazan-4-yl)furoxan detonation with a rapidly tuned density functional tight binding model

In this work, we describe a machine learning approach to rapidly tune density functional tight binding models for the description of detonation chemistry in organic molecular materials. Resulting models enable simulations on the several 10s of ps scales characteristic to these processes, with “quantum-accuracy.” We use this approach to investigate early shock chemistry in 3,4-bis(3-nitrofurazan-4-yl)furoxan, a hydrogen-free energetic material known to form onion-like nanocarbon particulates following detonation. We find that the ensuing chemistry is significantly characterized by the formation of large C x N y O z species, which are likely precursors to the experimentally observed carbon condensates. Beyond utility as a means of investigating detonation chemistry, the present approach can be used to generate quantum-based reference data for the development of full machine-learned interatomic potentials capable of simulation on even greater time and length scales, i.e., for applications where characteristic time scales exceed the reach of methods including Kohn–Sham density functional theory, which are commonly used for reference data generation.

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

SU-F-J-114: On-Treatment Imagereconstruction Using Transit Images of Treatment Beams Through Patient and Thosethrough Planning CT Images

Purpose: To reconstruct patient images at the time of radiation delivery using measured transit images of treatment beams through patient and calculated transit images through planning CT images. Methods: We hypothesize that the ratio of the measured transit images to the calculated images may provide changed amounts of the patient image between times of planning CT and treatment. To test, we have devised lung phantoms with a tumor object (3-cm diameter) placed at iso-center (simulating planning CT) and off-center by 1 cm (simulating treatment). CT images of the two phantoms were acquired; the image of the off-centered phantom, unavailable clinically, represents the reference on-treatment image in the image quality of planning CT. Cine-transit images through the two phantoms were also acquired in EPID from a non-modulated 6 MV beam when the gantry was rotated 360 degrees; the image through the centered phantom simulates calculated image. While the current study is a feasibility study, in reality our computational EPID model can be applicable in providing accurate transit image from MC simulation. Changed MV HU values were reconstructed from the ratio between two EPID projection data, converted to KV HU values, and added to the planning CT, thereby reconstructing the on-treatment image of the patient limited to the irradiated region of the phantom. Results: The reconstructed image was compared with the reference image. Except for local HU differences>200 as a maximum, excellent agreement was found. The average difference across the entire image was 16.2 HU. Conclusion: We have demonstrated the feasibility of a method of reconstructing on-treatment images of a patient using EPID image and planning CT images. Further studies will include resolving the local HU differences and investigation on the dosimetry impact of the reconstructed image.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1985

LANDSAT-D investigations in snow hydrology

Work undertaken during the contract and its results are described. Many of the results from this investigation are available in journal or conference proceedings literature - published, accepted for publication, or submitted for publication. For these the reference and the abstract are given. Those results that have not yet been submitted separately for publication are described in detail. Accomplishments during the contract period are summarized as follows: (1) analysis of the snow reflectance characteristics of the LANDSAT Thematic Mapper, including spectral suitability, dynamic range, and spectral resolution; (2) development of a variety of atmospheric models for use with LANDSAT Thematic Mapper data. These include a simple but fast two-stream approximation for inhomogeneous atmospheres over irregular surfaces, and a doubling model for calculation of the angular distribution of spectral radiance at any level in an plane-parallel atmosphere; (3) incorporation of digital elevation data into the atmospheric models and into the analysis of the satellite data; and (4) textural analysis of the spatial distribution of snow cover.

Dozier, J.↗
NASA NTRS1994

Nimbus-7 Earth radiation budget calibration history. Part 2: The Earth flux channels

Nine years (November 1978 to October 1987) of Nimbus-7 Earth radiation budget (ERB) products have shown that the global annual mean emitted longwave, absorbed shortwave, and net radiation were constant to within about + 0.5 W/sq m. Further, most of the small annual variations in the emitted longwave have been shown to be real. To obtain this measurement accuracy, the wide-field-of-view (WFOV) Earth-viewing channels 12 (0.2 to over 50 micrometers), 13 (0.2 to 3.8 micrometers), and 14 (0.7 to 2.8 micrometers) have been characterized in their satellite environment to account for signal variations not considered in the prelaunch calibration equations. Calibration adjustments have been derived for (1) extraterrestrial radiation incident on the detectors, (2) long-term degradation of the sensors, and (3) thermal perturbations within the ERB instrument. The first item is important in all the channels; the second, mainly in channels 13 and 14, and the third, only in channels 13 and 14. The Sun is used as a stable calibration source to monitor the long-term degradation of the various channels. Channel 12, which is reasonably stable to both thermal perturbations and sensor degradation, is used as a reference and calibration transfer agent for the drifting sensitivities of the filtered channels 13 and 14. Redundant calibration procedures were utilized. Laboratory studies complemented analyses of the satellite data. Two nearly independent models were derived to account for the thermal perturbations in channels 13 and 14. The global annual mean terrestrial shortwave and longwave signals proved stable enough to act as secondary calibration sources. Instantaneous measurements may still, at times, be in error by as much as a few Wm(exp -2), but the long-term averages are stable to within a fraction of a Wm(exp -2).

Kyle, H. Lee↗
NASA NTRS1994

Early differentiation of the Moon: Experimental and modeling studies and experimental and modeling studies of massif anorthosites

NASA grant NAG9-329 was in effect from 3/1/89 to 8/31/94, the last 18 months being a no-cost extension. While the grant was in effect, the P.I., coworkers, and students gave 22 talks and poster sessions at professional meetings, published 12 articles in referred journals (one more is in press, and another is in review), and edited 2 workshop reports relevant to this project. Copies of all the publications are appended to this report. The major accomplishments during the grant period have derived from three quarters: 1) the application of quantitative models of fractional crystallization and partial melting to various problems in planetary science, such as the petrogenesis of picritic glasses and mare basalts and the implications of the SNC meteorites for martian evolution; 2) an experimental study of silicate liquid immiscibility relevant to early lunar differentiation and the petrogenesis of evolved highlands rocks; and 3) experimental studies of massif anorthosites and related rocks that provide terrestrial analogs for the proposed origin of lunar anorthosites by multistage processes. The low-pressure aspects of the quantitative models were developed by the P.I. in the 1980s with NASA support and culminated with a paper comparing the crystallization of terrestrial and lunar lavas. The basis for the high-pressure modifications to the quantitative models is a data set gleaned from high pressure melting experiments done at Lamont and is supplemented by published data from other labs that constrain the baric and compositional dependences of various liquidus phase boundaries such as olivine/orthopyroxene, relevant to the melting of the mantles of the terrestrial planets. With these models it is possible to predict not only the thermal and compositional evolution of magmatic liquids ranging in composition from lumar mare basalt to terrestrial calc-alkaline basalts, but also the small increments of fractional melting that are produced when mantle rises adiabatically. Copies of the crystallization/melting programs have been given to several colleagues in planetary science. Additionally, a series of computer graphics programs, based on the algorithms in the crystallization programs have been developed that display liquidus diagrams appropriate to input compositions.

Longhi, John↗
DOE OSTI2018

Relativistic MR-MP Energy Levels for L-shell Ions of Sulfur and Argon

Calculated level energies for valence and K-vacancy states are given for the ion series S vii–S xiv and Ar ix–Ar xvi. The calculations were performed with the relativistic Multi-Reference Møller–Plesset Perturbation Theory method (MR-MP). The data set includes all the level energies with configurations $1{s}^{2}2{(s,p)}^{q}$, $1{s}^{2}2{(s,p)}^{q-1}{nl}$, $1{s}^{1}2{(s,p)}^{q+1}$, $1{s}^{1}2{(s,p)}^{q}{nl}$, $2{(s,p)}^{q+2}$, and $2{(s,p)}^{q+1}{nl}$, where 1 ≤ q ≤ 8, n ≤ 5, and l ≤ 3. We have compared our results with data from the National Institute of Standards and Technology (NIST) online database and with previous calculations. The average deviation of valence level energies ranges from 0.16 eV in Ne-like ions to 0.01 eV in Li-like ions, demonstrating that the present MR-MP valence level energies are highly accurate. In the case of K-vacancy states, the deviation is generally below 0.3 eV for Li-like S xiv and Ar xvi. The deviation for K-vacancy energies in other L-shell ions (Be-, B-, C-, N-, and O-like Ar ions) is higher but likely because the NIST-recommended values have a higher uncertainty. The data set includes many n = 4 and n = 5 valence and K-vacancy levels in L-shell ions of S and Ar that have not been previously reported. The data can be used for line identification and modeling of L-shell ions of S and Ar in astrophysical and laboratory-generated plasmas, and as energy references in the absence of more accurate laboratory calculations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Multiphase tin equation of state using density functional theory

In this work, we perform density functional theory (DFT) calculations of five solid phases and the liquid phase of tin. The calculations include cold curves of the five solid phases, phonon calculations in the quasiharmonic approximation over a range of volumes for each solid phase, and DFT-based molecular dynamics (DFT-MD) simulations of the liquid phase, including those of the melt curve using the Z method. Using the DFT results, we construct a tabular multiphase sesame equation of state for tin, referred to as sesame 2162. Comparisons to experimental data are made and show a high level of agreement in isobaric data, isothermal data, shock data, and phase boundary measurements, including measurements of the melt curve. The 2162 EOS will be useful for hydrodynamics simulations and has been designed with an eye toward hydrodynamics simulations that incorporate materials strength models and allow for modeling of the kinetics of phase transitions.

3-dimensional systems↗
DOE OSTI2014

Effect of Gasoline Properties on Exhaust Emissions from Tier 2 Light-Duty Vehicles (Final Report: Phase 3)

This report covers work the Southwest Research Institute (SwRI) Office of Automotive Engineering has conducted for the U.S. Environmental Protection Agency (EPA), the National Renewable Energy Laboratory (NREL), and the Coordinating Research Council (CRC) in support of the Energy Policy Act of 2005 (EPAct). Section 1506 of EPAct requires EPA to produce an updated fuel effects model representing the 2007 light - duty gasoline fleet, including determination of the emissions impacts of increased renewable fuel use. This report covers the exhaust emissions testing of 15 light-duty vehicles with 27 E0 through E20 test fuels, and 4 light-duty flexible fuel vehicles (FFVs) on an E85 fuel, as part of the EPAct Gasoline Light-Duty Exhaust Fuel Effects Test Program. This program will also be referred to as the EPAct/V2/E-89 Program based on the designations used for it by the EPA, NREL, and CRC, respectively. It is expected that this report will be an attachment or a chapter in the overall EPAct/V2/E-89 Program report prepared by EPA and NREL.

02 PETROLEUM↗
DOE OSTI2017

Detecting Surface Changes from an Underground Explosion in Granite Using Unmanned Aerial System Photogrammetry

Efficient detection and high-fidelity quantification of surface changes resulting from underground activities are important national and global security efforts. In this investigation, a team performed field-based topographic characterization by gathering high-quality photographs at very low altitudes from an unmanned aerial system (UAS)-borne camera platform. The data collection occurred shortly before and after a controlled underground chemical explosion as part of the United States Department of Energy’s Source Physics Experiments (SPE-5) series. The high-resolution overlapping photographs were used to create 3D photogrammetric models of the site, which then served to map changes in the landscape down to 1-cm-scale. Separate models were created for two areas, herein referred to as the test table grid region and the nearfield grid region. The test table grid includes the region within ~40 m from surface ground zero, with photographs collected at a flight altitude of 8.5 m above ground level (AGL). The near-field grid area covered a broader area, 90–130 m from surface ground zero, and collected at a flight altitude of 22 m AGL. The photographs, processed using Agisoft Photoscan® in conjunction with 125 surveyed ground control point targets, yielded a 6-mm pixel-size digital elevation model (DEM) for the test table grid region. This provided the ≤3 cm resolution in the topographic data to map in fine detail a suite of features related to the underground explosion: uplift, subsidence, surface fractures, and morphological change detection. The near-field grid region data collection resulted in a 2-cm pixel-size DEM, enabling mapping of a broader range of features related to the explosion, including: uplift and subsidence, rock fall, and slope sloughing. This study represents one of the first works to constrain, both temporally and spatially, explosion-related surface damage using a UAS photogrammetric platform; these data will help to advance the science of underground explosion detection.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Post-landing major element quantification using SuperCam laser induced breakdown spectroscopy

The SuperCam instrument on the Perseverance Mars 2020 rover uses a pulsed 1064 nm laser to ablate targets at a distance and conduct laser induced breakdown spectroscopy (LIBS) by analyzing the light from the resulting plasma. SuperCam LIBS spectra are preprocessed to remove ambient light, noise, and the continuum signal present in LIBS observations. Prior to quantification, spectra are masked to remove noisier spectrometer regions and spectra are normalized to minimize signal fluctuations and effects of target distance. In some cases, the spectra are also standardized or binned prior to quantification. To determine quantitative elemental compositions of diverse geologic materials at Jezero crater, Mars, we use a suite of 1198 laboratory spectra of 334 well-characterized reference samples. The samples were selected to span a wide range of compositions and include typical silicate rocks, pure minerals (e.g., silicates, sulfates, carbonates, oxides), more unusual compositions (e.g., Mn ore and sodalite), and replicates of the sintered SuperCam calibration targets (SCCTs) onboard the rover. For each major element (SiO 2 , TiO 2 , Al 2 O 3 , FeO T , MgO, CaO, Na 2 O, K 2 O), the database was subdivided into five “folds” with similar distributions of the element of interest. One fold was held out as an independent test set, and the remaining four folds were used to optimize multivariate regression models relating the spectrum to the composition. We considered a variety of models, and selected several for further investigation for each element, based primarily on the root mean squared error of prediction (RMSEP) on the test set, when analyzed at 3 m. In cases with several models of comparable performance at 3 m, we incorporated the SCCT performance at different distances to choose the preferred model. Shortly after landing on Mars and collecting initial spectra of geologic targets, we selected one model per element. Subsequently, with additional data from geologic targets, some models were revised to ensure results that are more consistent with geochemical constraints. The calibration discussed here is a snapshot of an ongoing effort to deliver the most accurate chemical compositions with SuperCam LIBS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Bubble Point Measurements of Three Binary Mixtures of Refrigerants: R-32/1234yf, R-32/1234ze(E), and R-1132a/1234yf

In this article, bubble point pressures of three binary mixtures at two compositions each have been measured utilizing a static method. The mixtures studied were difluoromethane + 2,3,3,3-tetrafluoroprop-1-ene (R-32/1234yf), difluoromethane + (E)-1,3,3,3-tetrafluoroprop-1-ene (R-32/1234ze(E)), and 1,1-difluoroethene + 2,3,3,3-tetrafluoroprop-1-ene (R-1132a/1234yf). For all of the mixtures, the minimum temperature measured was 270 K. The maximum temperatures measured for the R-32/1234ze(E), R-32/1234yf, and R-1132a/1234yf mixtures were 360, 345, and 325 K, respectively. A total of 100 bubble point pressures are reported and compared to available literature data relative to the REFPROP database. Lemmon, E. W. [ NIST Standard Reference Database 23: Reference Fluid Thermodynamic and Transport Properties-REFPROP, 10.0; National Institute of Standards and Technology, Standard Reference Data Program: Gaithersburg, 2018]. Additionally, the bubble point pressures obtained in this study are modeled using the perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state. The PC-SAFT model parameters, as well as deviations of this work and literature data from the model, are reported.

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

Assessing the distinguishable cluster approximation based on the triple bond-breaking in the nitrogen molecule

Obtaining the correct potential energy curves for the dissociation of multiple bonds is a challenging problem for ab initio methods which are affected by the choice of a spin-restricted reference function. Coupled cluster (CC) methods such as CCSD (coupled cluster singles and doubles model) and CCSD(T) (CCSD + perturbative triples) correctly predict the geometry and properties at equilibrium but the process of bond dissociation, particularly when more than one bond is simultaneously broken, is much more complicated. New modifications of CC theory suggest that the deleterious role of the reference function can be diminished, provided a particular subset of terms is retained in the CC equations. The Distinguishable Cluster (DC) approach of Kats and Manby [J. Chem. Phys. 139, 021102 (2013)], seemingly overcomes the deficiencies for some bond-dissociation problems and might be of use in quasi-degenerate situations in general. DC along with other approximate coupled cluster methods such as ACCD (approximate coupled cluster doubles), ACP-D45, ACP-D14, 2CC, and pCCSD(α, β) (all defined in text) falls under a category of methods that are basically obtained by the deletion of some quadratic terms in the double excitation amplitude equation for CCD/CCSD (coupled cluster doubles model/coupled cluster singles and doubles model). Here these approximate methods, particularly those based on the DC approach, are studied in detail for the nitrogen molecule bond-breaking. The N{sub 2} problem is further addressed with conventional single reference methods but based on spatial symmetry-broken restricted Hartree–Fock (HF) solutions to assess the use of these references for correlated calculations in the situation where CC methods using fully symmetry adapted SCF solutions fail. The distinguishable cluster method is generalized: 1) to different orbitals for different spins (unrestricted HF based DCD and DCSD), 2) by adding triples correction perturbatively (DCSD(T)) and iteratively (DCSDT-n), and 3) via an excited state approximation through the equation of motion (EOM) approach (EOM-DCD, EOM-DCSD). The EOM-CC method is used to identify lower-energy CC solutions to overcome singularities in the CC potential energy curves. It is also shown that UHF based CC and DC methods behave very similarly in bond-breaking of N{sub 2}, and that using spatially broken but spin preserving SCF references makes the CCSD solutions better than those for DCSD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Chromatic effects on the PSF and shear measurement for the Roman Space Telescope High-Latitude Wide Area Survey

Weak gravitational lensing (WL) is a key cosmological probe that requires precise measurement of galaxy images to infer shape distortions, or shear, and constrain cosmology. Accurate estimation of the point spread function (PSF) is crucial for shear measurement, but the wavelength dependence of the PSF introduces chromatic biases that can systematically impact shear inference. We focus on biases arising from spectral energy distribution (SED) differences between stars, used for PSF modelling, and galaxies, used for shear measurement. We investigate these effects in Roman’s four design reference mission WL bands (Y106, J129, H158, F184) and wide filter (W146). Using Roman-like image simulations, we quantify the induced shear biases and compare them to requirements on those biases. Multiplicative biases over all galaxies hover around ~0.2 per cent in the WL bands and 2 per cent in the wide filter, exceeding the mission requirement of |m| < 0.032 per cent and relaxed requirement of |m| < 0.1 per cent⁠. In individual redshift bins, biases can reach 0.4–0.9 per cent for the WL bands and 3–6 per cent for the wide filter. Additive biases remain acceptable in the WL bands but exceed systematic limits in the wide filter. We develop and test PSF-level corrections, showing that a first-order correction reduces biases within survey requirements for the WL bands; however, higher-order terms are necessary for the wide filter. Our results highlight the necessity of chromatic corrections for precision WL with Roman and provide a framework for mitigating these biases. Finally, we compare analytical colour-based corrections to self-organizing maps and find that both methods effectively reduce biases.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Tools for macromolecular model building and refinement into electron cryo-microscopy reconstructions

A description is given of new tools to facilitate model building and refinement into electron cryo-microscopy reconstructions. The recent rapid development of single-particle electron cryo-microscopy (cryo-EM) now allows structures to be solved by this method at resolutions close to 3 Å. Here, a number of tools to facilitate the interpretation of EM reconstructions with stereochemically reasonable all-atom models are described. The BALBES database has been repurposed as a tool for identifying protein folds from density maps. Modifications to Coot, including new Jiggle Fit and morphing tools and improved handling of nucleic acids, enhance its functionality for interpreting EM maps. REFMAC has been modified for optimal fitting of atomic models into EM maps. As external structural information can enhance the reliability of the derived atomic models, stabilize refinement and reduce overfitting, ProSMART has been extended to generate interatomic distance restraints from nucleic acid reference structures, and a new tool, LIBG, has been developed to generate nucleic acid base-pair and parallel-plane restraints. Furthermore, restraint generation has been integrated with visualization and editing in Coot, and these restraints have been applied to both real-space refinement in Coot and reciprocal-space refinement in REFMAC.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

TU-F-BRE-06: Flattening-Filter-Free Beam Quality Correction Factor Determination Using Experimental and Monte Carlo Methods

Purpose: To investigate beam quality correction factors for the flattening-filter-free (FFF) energies of the TrueBeam™ accelerator based on a dosimetry formalism for small and nonstandard fields. Methods: Three detectors - an Exradin W1 scintillator, Sun Nuclear EDGE diode, and LiF(Mg,Tl) TLD-100 chips - were investigated to determine their applicability as tools to measure quality correction factors for ionization chambers in the small and nonstandard fields of the TrueBeam™. Volume-averaging effects and energy dependence were observed in fields ranging from 1×1 to 40×40 cm{sup 2} for 6 MV and 10 MV beam energies using both FFF and flattened beam modes. Correction factors were determined for three ionization chambers: an Exradin A12 Farmer-type chamber, an Exradin A1SL scanning chamber, and an Exradin A26 reference-class microchamber. Beam quality corrections were also obtained using a benchmarked model of the TrueBeam™ created with the BEAMnrc user code of EGSnrc. Results: All three detectors demonstrated measureable energy dependence in the megavoltage range. The EDGE diode was deemed the most appropriate tool for beam quality correction factor measurements due to its low energy dependence and small size; however, alanine will be used in the future to reduce energy dependent effects even further. Measured k{sub Qmsr,Q} corrections of up to 4% were found for the 6MV FFF and 10 MV FFF beams, corresponding to a discrepancy of up to 3% compared to TG-51-determined dose. Up to a 10% k{sub Qclin,Qmsr} correction was measured for small fields referenced to a 10×10 cm{sup 2} field of the same energy. Much larger corrections were determined using the Monte Carlo model, and these discrepancies require further investigation. Conclusion: Progress has been made toward determining beam quality correction factors for the small and nonstandard fields of the TrueBeam™ accelerator. Further work must be done to ensure greater accuracy in patient treatments with this new modality.

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