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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 OSTI2016

HNS{sup +} and HSN{sup +} cations: Electronic states, spin-rovibronic spectroscopy with planetary and biological implications

Ab initio methods in conjunction with a large basis set are used to compute the potential energy surfaces of the 12 lowest electronic states of the HNS{sup +} and HSN{sup +} isomeric forms. These potentials are used in discussions of the metastability of these cations and plausible mechanisms for the H{sup +}/H + SN{sup +}/SN, S/S{sup +} + NH{sup +}/NH, N/N{sup +} + SH{sup +}/SH ion-molecule reactions. Interestingly, the low rovibrational levels of HSN{sup +}(1{sup 2}A″) and HNS{sup +}(1{sup 2}A″) electronically excited ions are predicted to be long-lived. Both ions are suggested to be a suitable candidate for light-sensitive NO{sup ⋅} donor in vivo and as a possible marker for the detection of intermediates in nitrites + H{sub 2}S reactions at the cellular level. The full spin rovibronic levels of HNS{sup +} are presented, which may assist in the experimental identification of HNS{sup +} and HSN{sup +} ions and in elucidating their roles in astrophysical and biological media.

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

Singular Perturbation-Based Large-Signal Order Reduction of Microgrids for Stability and Accuracy Synthesis With Control

The increasing penetration of distributed energy resources (DERs) highlights the growing importance of microgrids (MGs) in enhancing power system reliability. Employing electromagnetic transient (EMT) analysis in MGs becomes crucial for controlling the rapid transients. However, this requires an accurate but high-order model of power electronics and their underlying control loops, complexifying the stability analysis from the viewpoint of a higher control level. To overcome these challenges, this paper proposes a large-signal order reduction (LSOR) method for MGs with considerations of external control inputs and the detailed dynamics of underlying control levels based on singular perturbation theory (SPT). Specially, we innovatively proposed and strictly proved a general stability and accuracy assessment theorem that allows us to analyze the dynamic stability of a full-order nonlinear system by only leveraging our derived reduced-order model (ROM) and boundary layer model (BLM). Furthermore, this theorem furnishes a set of conditions that determine the accuracy of the developed ROM. Lastly, by embedding such a theorem into the SPT, we propose a novel LSOR approach with guaranteed accuracy and stability analysis equivalence. Case studies are conducted on MG systems to show the effectiveness of the proposed approach.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2013

Comparative dose evaluations between XVI and OBI cone beam CT systems using Gafchromic XRQA2 film and nanoDot optical stimulated luminescence dosimeters

Purpose: To investigate the effect of energy (kVp) and filters (no filter, half Bowtie, and full Bowtie) on the dose response curves of the Gafchromic XRQA2 film and nanoDot optical stimulated luminescence dosimeters (OSLDs) in CBCT dose fields. To measure surface and internal doses received during x-ray volume imager (XVI) (Version R4.5) and on board imager (OBI) (Version 1.5) CBCT imaging protocols using these two types of dosimeters. Methods: Gafchromic XRQA2 film and nanoDot OSLD dose response curves were generated at different kV imaging settings used by XVI (software version R4.5) and OBI (software version 1.5) CBCT systems. The settings for the XVI system were: 100 kVp/F0 (no filter), 120 kVp/F0, and 120 kVp/F1 (Bowtie filter), and for the OBI system were: 100 kVp/full fan, 125 kVp/full fan, and 125 kVp/half fan. XRQA2 film was calibrated in air to air kerma levels between 0 and 11 cGy and scanned using reflection scanning mode with the Epson Expression 10000 XL flat-bed document scanner. NanoDot OSLDs were calibrated on phantom to surface dose levels between 0 and 14 cGy and read using the inLight{sup TM} MicroStar reader. Both dosimeters were used to measure in field surface and internal doses in a male Alderson Rando Phantom. Results: Dose response curves of XRQA2 film and nanoDot OSLDs at different XVI and OBI CBCT settings were reported. For XVI system, the surface dose ranged between 0.02 cGy in head region during fast head and neck scan and 4.99 cGy in the chest region during symmetry scan. On the other hand, the internal dose ranged between 0.02 cGy in the head region during fast head and neck scan and 3.17 cGy in the chest region during chest M20 scan. The average (internal and external) dose ranged between 0.05 cGy in the head region during fast head and neck scan and 2.41 cGy in the chest region during chest M20 scan. For OBI system, the surface dose ranged between 0.19 cGy in head region during head scan and 4.55 cGy in the pelvis region during spot light scan. However, the internal dose ranged between 0.47 cGy in the head region during head scan and 5.55 cGy in the pelvis region during spot light scan. The average (internal and external) dose ranged between 0.45 cGy in the head region during head scan and 3.59 cGy in the pelvis region during spot light scan. Both Gafchromic XRQA2 film and nanoDot OSLDs gave close estimation of dose (within uncertainties) in many cases. Though, discrepancies of up to 20%-30% were observed in some cases. Conclusions: Dose response curves of Gafchromic XRQA2 film and nanoDot OSLDs indicated that the dose responses of these two dosimeters were different even at the same photon energy when different filters were used. Uncertainty levels of both dosimetry systems were below 6% at doses above 1 cGy. Both dosimetry systems gave almost similar estimation of doses (within uncertainties) in many cases, with exceptions of some cases when the discrepancy was around 20%-30%. New versions of the CBCT systems (investigated in this study) resulted in lower imaging doses compared with doses reported on earlier versions in previous studies.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2025

Search for a light charged Higgs boson in $t \rightarrow H^{\pm } b$ decays, with $H^{\pm } \rightarrow cs$, in $pp$ collisions at $\sqrt{s}={13}\hbox { TeV}$ with the ATLAS detector

A search for a light charged Higgs boson produced in decays of the top quark, $t \rightarrow H^{\pm } b$ with $H^{\pm } \rightarrow cs$, is presented. This search targets the production of top-quark pairs $t\bar{t} \rightarrow WbH^{\pm } b$, with $W \rightarrow ℓv(ℓ = e, μ)$, resulting in a lepton-plus-jets final state characterised by an isolated electron or muon and at least four jets. The search exploits b-quark and c-quark identification techniques as well as multivariate methods to suppress the dominant $t\bar{t}$ background. The data analysed correspond to 140 fb -1 of $pp$ collisions at $\sqrt{s}$ = 13 TeV recorded with the ATLAS detector at the LHC between 2015 and 2018. Observed (expected) 95% confidence-level upper limits on the branching fraction $\mathscr{B}(t \rightarrow H^{\pm } b)$, assuming $\mathscr{B}(t \rightarrow Wb) + \mathscr{B}(t \rightarrow H^{\pm }(\rightarrow cs)b$, are set between 0.066% (0.077%) and 3.6% (2.3%) for a charged Higgs boson with a mass between 60 and 168 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

Measurement of the Single Top Quark Cross Section in the Lepton Plus Jets Final State in Proton-Antiproton Collisions at a Center of Mass Energy of 1.96 TeV Using the CDF II Detector

We present a measurement of the single top quark cross section in the lepton plus jets final state using an integrated luminosity corresponding to 7.5 fb -1 of p\bar p collision data collected by the Collider Detector at Fermilab. The single top candidate events are identified by the signature of a charged lepton, large missing transverse energy, and two or three jets with at least one of them identified as originating from a bottom quark. A new Monte Carlo generator POWHEG is used to model the single top quark production processes, which include s-channel, t-channel, and Wt-channel. A neural network multivariate method is exploited to discriminate the single top quark signal from the comparatively large backgrounds. We measure a single top production cross section of $3.04^{+0.57}_{-0.53} (\mathrm{stat.~+~syst.})$ pb assuming $m_{\rm top}=172.5$~GeV/$c^2$. In addition, we extract the CKM matrix element value $|V_{tb}|=0.96\pm 0.09~(\mathrm{stat.~+~syst.})\ ± 0.05~(\mathrm{theory})$ and set a lower limit of $|V_{tb}|>0.78$ at the 95% credibility level.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Functional Bounding Content Envelope for Gamma and Neutron Emitting Isotopes in the Model 9977 Packaging

The contents approved for shipment in a Type B radioactive material transportation package have historically been descriptions of discrete items, or groupings of well-defined similar items, in the package safety basis documentation. The need for a comprehensive functional content envelope of both gamma and neutron emitting nuclides compliant with regulatory limits has become necessary as the DOE complex requires shipments of unique mixtures of radionuclides and impurities. Recent publications have presented a calculational model and a corresponding content envelope intended to be compliant with federal regulatory external radiation limits as well as design decay heat limits based on the Model 9977 Packaging. The methodology used to develop this content envelope consisted of determining the external radiation dose rates based on one gram of a given isotope combined, in the case of actinides, with various levels of light element impurities and determining the allowable mass to the regulatory limits based on these dose rates. The method of ratioing from these calculations to the masses that meet the regulatory limits fails in the case of some combinations of actinides and light element impurities because of the effect of subcritical multiplication, resulting in non-conservative and non-compliant dose rates in some cases. This is particularly true for many actinides combined with beryllium, boron, fluorine, lithium, and sodium. In this study, the source was modeled as a sphere with the appropriate dimensions based on the actinide or gamma source density and placed at the bottom of the containment vessel for maximum conservatism. The results presented in this report rectify the above-noted deficiencies by adjusting the previously determined mass limits so that the resulting dose rates are compliant with regulatory limits. Some amount of iteration was required in some instances to adjust the masses for dose compliance. In some instances the masses were increased since they were too conservative. In addition, the method of ratioing the masses when applied to several gamma emitting isotopes also resulted in either non-conservative or overly conservative data. The mass imits presented here are for bare sources and are complaint with the design decay heat limit of 19W. The masses are based on package surface dose rates (the limiting dose rate) that fall in the range 185-195 mrem/h, thus giving an additional margin of between 7.5% and 2.5% to the regulatory limit of 200 mrem/h. This report presents a revised set of mass limits (i.e., content envelope) for several neutron emitting actinides with varying levels of light element impurities compliant with both external radiation and design decay heat limits. In addition, revised limits for gamma sources are also presented. The neutron emitter mass limits are in Tables 1 through 9 and the gamma emitter mass limits are in Table 10. The revised content envelope covering a wide range of materials present in the DOE complex, was developed for the Model 9977 Packaging, providing conservative limits for other commonly-used Type B Packagings such as the Models 9975 and 9978. It should be noted that for the Model 9977 package, shipment is also possible with three shielded containers – lead or tungsten for gamma sources and polyethylene for neutron emitters. The design decay heat limits for these are as follows: 19W for tungsten, 6W for lead and 3W for polyethylene. The limits presented in this report would need to be checked against the lower decay heat limits for the lead and polyethylene and adjusted as required for compliance. Criticality safety is not factored into these limits and should be evaluated on a case by case basis.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species

Here, the fidelity of combustion simulations is strongly dependent on the accuracy of the underlying thermochemical properties for the core combustion species that arise as intermediates and products in the chemical conversion of most fuels. High level theoretical evaluations are coupled with a wide-ranging implementation of the Active Thermochemical Tables (ATcT) approach to obtain well-validated high fidelity predictions for the 0 K heat of formation for a large set of core combustion species. In particular, high level ab initio electronic structure based predictions are obtained for a set of 348 C, N, O, and H containing species, which corresponds to essentially all core combustion species with 34 or fewer electrons. The theoretical analyses incorporate various high level corrections to base CCSD(T)/cc-pVnZ analyses (n = T or Q) using H 2 , CH 4 , H 2 O, and NH 3 as references. Corrections for the complete-basis-set limit, higher-order excitations, anharmonic zeropoint energy, core–valence, relativistic, and diagonal Born–Oppenheimer effects are ordered in decreasing importance. Independent ATcT values are presented for a subset of 150 species. The accuracy of the theoretical predictions is explored through (i) examination of the magnitude of the various corrections, (ii) comparisons with other high level calculations, and (iii) through comparison with the ATcT values. The estimated 2σ uncertainties of the three methods devised here, ANL0, ANL0-F12, and ANL1, are in the range of ±1.0–1.5 kJ/mol for single-reference and moderately multireference species, for which the calculated higher order excitations are 5 kJ/mol or less. In addition to providing valuable references for combustion simulations, the subsequent inclusion of the current theoretical results into the ATcT thermochemical network is expected to significantly improve the thermochemical knowledge base for less-well studied species.

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

Floquet dynamics of disordered bands with isolated critical energies

We investigate localization properties of driven models which exhibit a subextensive number of extended states in the static setting. We consider instances where the extended modes are or are not protected by topological considerations. To this end, we contrast the strongly driven, disordered, lowest Landau level, which we refer to as the random Landau model (RLM), with the random dimer model (RDM); the RDM also has a subextensive set of delocalized modes in the middle of the spectrum whose origin is not topological. We map the driven models on to a higher-dimensional effective model and numerically compute the localization length as a function of disorder strength, drive amplitude, and frequency using the recursive Green's function method. Our numerical results indicate that, in the presence of a strong drive (low frequency and/or large drive amplitude), the topologically protected RLM continues to exhibit a spectrum with both localized and delocalized (or critical) modes, but the spectral range of delocalized modes is enhanced by the driving. This occurs due to an admixture of the localized modes with extended modes arising due to the topologically protected critical energy in the middle of the spectrum. On the other hand, in the RDM, a weak drive immediately localizes the entire spectrum. This occurs in contrast to the naive expectation from perturbation theory that mixing between localized and delocalized modes generically enhances the delocalization of all modes. Our work highlights the importance of the origin of the delocalized modes in the localization properties of the corresponding Floquet model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

SU-F-T-355: Evaluation of Knowledge-Based Planning Model for the Cervical Cancer Radiotherapy

Purpose: The Varian RapidPlan™ is a commercial knowledge-based optimization process which uses a set of clinically used treatment plans to train a model that can predict individualized dose-volume objectives. The purpose of this study is to evaluate the performance of RapidPlan to generate intensity modulated radiation therapy (IMRT) plans for cervical cancer. Methods: Totally 70 IMRT plans for cervical cancer with varying clinical and physiological indications were enrolled in this study. These patients were all previously treated in our institution. There were two prescription levels usually used in our institution: 45Gy/25 fractions and 50.4Gy/28 fractions. 50 of these plans were selected to train the RapidPlan model for predicting dose-volume constraints. After model training, this model was validated with 10 plans from training pool(internal validation) and additional other 20 new plans(external validation). All plans used for the validation were re-optimized with the original beam configuration and the generated priorities from RapidPlan were manually adjusted to ensure that re-optimized DVH located in the range of the model prediction. DVH quantitative analysis was performed to compare the RapidPlan generated and the original manual optimized plans. Results: For all the validation cases, RapidPlan based plans (RapidPlan) showed similar or superior results compared to the manual optimized ones. RapidPlan increased the result of D98% and homogeneity in both two validations. For organs at risk, the RapidPlan decreased mean doses of bladder by 1.25Gy/1.13Gy (internal/external validation) on average, with p=0.12/p<0.01. The mean dose of rectum and bowel were also decreased by an average of 2.64Gy/0.83Gy and 0.66Gy/1.05Gy,with p<0.01/ p<0.01and p=0.04/<0.01 for the internal/external validation, respectively. Conclusion: The RapidPlan model based cervical cancer plans shows ability to systematically improve the IMRT plan quality. It suggests that RapidPlan has great potential to make the treatment planning process more efficient.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Optimizing Tensor Contractions in CCSD(T) for Efficient Execution on GPUs

Tensor contractions are higher dimensional analogs of matrix multiplications, used in many computational contexts such as high order models in quantum chemistry, deep learning, nite element methods etc. In contrast to the wide availability of high-performance libraries for matrix multiplication on GPUs, the same is not true for tensor contractions. In this paper, we address the optimization of a set of symmetrized tensor contractions that form the computational bottleneck in the CCSD(T) coupled-cluster method in computational chemistry suites like NWChem. Some of the challenges in optimizing tensor contractions that arise in practice from the variety of dimensionalities and shapes for tensors include effective mapping of the high-dimensional iteration space to threads, choice of data buffering in shared-memory and registers, and tile sizes for multi-level tiling. Furthermore, in the case of symmetrized tensor contractions in CCSD(T), it is also a challenge to fuse contractions to reduce data movement cost by exploiting reuse of intermediate tensors. In this paper, we developed an efficient GPU implementation of the tensor contractions in CCSD(T) using shared-memory buffering, register tiling, loop fusion and register transpose. Experimental results demonstrate significant improvement over the current state-of-the-art.

Kim, Jinsung↗
DOE OSTI2019

Surface Water: Stage, Temperature and Discharge, Teller Road Mile Marker 27, Seward Peninsula, Alaska, 2016-2021

Surface water data were collected at one location in the Teller Mile 27 (TL_MM27) Research Basin Site, Seward Peninsula (N64 43' 35.29649", W165 56' 48.42823"). The site was installed and measurements collected from April 2016 to September 2021. During the pandemic, a combination of environmental factors (both animals and climate) led to a gap in the data record from late 2019 to June 2021. Station restarted in June 2021 with the same basin outlet and instrumentation type. These data are being collected to better understand the hydrology of this research basin. The data could also be used as supporting measurements for other research and modeling activities. Stream stage and water temperature are measured every 10 minutes. Discharge in the stream is also measured every site visit using one of two different methods. Most discharge measurements in this data set use the classic US Geological Survey (USGS) style wading rod to measure water velocity at multiple points (every 5 or 10 centimeters) across a known cross-section (https://pubs.usgs.gov/tm/tm3-a8/pdf/tm3-a8.pdf). The second method is the salt-slug mass diffusion method (https://www.uvm.edu/bwrl/lab_docs/protocols/2005_Moore_Slug_salt_dilution_gauging_volumetric_method_Streamline.pdf). Combining the continuous data record with the discrete observations, a stage-discharge relationship was developed. Dataset contains 14 *.csv files including a data dictionary and file-level metadata plus one user guide *.pdf file. DATASET UPDATE: The 2016-2019 data were published in 2019. Data collection continued through 2021 and were added to the dataset in 2025. There were no changes to the 2016-2019 data. Data files now have all years for a measurement combined into one file; whereas before, each measurement and each year had an individual file. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2012

Method and system for assigning a confidence metric for automated determination of optic disc location

A method for assigning a confidence metric for automated determination of optic disc location that includes analyzing a retinal image and determining at least two sets of coordinates locating an optic disc in the retinal image. The sets of coordinates can be determined using first and second image analysis techniques that are different from one another. An accuracy parameter can be calculated and compared to a primary risk cut-off value. A high confidence level can be assigned to the retinal image if the accuracy parameter is less than the primary risk cut-off value and a low confidence level can be assigned to the retinal image if the accuracy parameter is greater than the primary risk cut-off value. The primary risk cut-off value being selected to represent an acceptable risk of misdiagnosis of a disease having retinal manifestations by the automated technique.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Applying an improved rapid impact assessment matrix method to strategic environmental assessment of urban planning in China

Strategic environmental assessment (SEA) has become an increasingly important decision-support tool for providing information on the environmental implications of a policy, plan, or program. The goal is to safeguard the environment and promote sustainable development at the strategic level. Despite major progress in implementing SEA practices internationally, developing countries, such as China, often lag behind in applying SEA methodology. Lack of available data and time constraints arising from tight schedules create problems. The rapid impact assessment matrix (RIAM) is a potential resource for breaking through such difficulties. Our analysis of RIAM applications suggested that it could become a tool for evaluating strategic alternatives because of its applicability in interdisciplinary settings, its transparency, and its short implementation timeframe. To make it more suitable for the SEA context, we have developed two major improvements to the conventional RIAM process: assignment of weights to assessment indicators and the development of an integrated environmental assessment score (IES). The improved RIAM process was employed in an SEA of the development plan for the Nansha District in Guangzhou, the capital city of Guangdong Province in China. It was used to assess five alternatives for development in Wanqingsha (WQS), a subunit of Nansha, where important ecological resources are located and where industrial development could impact the air quality in the neighboring Hong Kong Special Administrative Region (HKSAR). The evaluation identified WQS-A04 as the preferred alternative. This alternative involved a minimal amount of industrial development – 10% compared with the most intense development alternative – and included important wetland preservation plans. The assessment results have been incorporated into the officially approved development plan for Nansha. The improved RIAM methodology is well adapted to the technical aims of SEA and decision-making structures in China. It offers the potential for delivering timely and quality results to decision-making processes. To achieve the desired efficiency, it is recommended that an SEA procedure take into account findings acquired from an improved RIAM application at an early stage, then, at a later stage, results from more comprehensive assessments conducted using more sophisticated methods should be added, if time and data are available. - Highlights: • RIAM is a potential SEA tool due to its multidisciplinary setting and rapid process. • Weighting index and computing IES are raised for improving RIAM when applied to SEAs. • The improved RIAM boosts SEA effectiveness by timely responding to decision-making. • The improved RIAM is more suitable to an SEA bothered by tight time or data shortage. • The improved RIAM adapts to the technical aims of SEA and decision features in China.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Modeling longitudinal INMA(1) with COM–Poisson innovation under non-stationarity: application to medical data

This paper introduces an observation-driven (OD) longitudinal integer-valued moving average model of order 1 (INMA(1)) with COM–Poisson innovations under non-stationary moment conditions. This new longitudinal model provides lot of practical flexibility in terms of modeling a wide range of over-, under-dispersion and any mixed level of dispersion. In this set-up, the model parameters of primary interest consist of the regression and dispersion effects while the serial autocorrelation parameters are treated as nuisance. A robust Generalized Quasi-Likelihood approach is formulated to estimate the different set of parameters. The performance of the estimating algorithm is assessed via Monte Carlo experiments under various combination of the serial and dispersion values and is compared with the existing adaptive generalized method of moments. Application to two medical data: epileptic seizures and polyposis counts are also illustrated.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A fast particle-mesh simulation of non-linear cosmological structure formation with massive neutrinos

Quasi-N-body simulations, such as FastPM, provide a fast way to simulate cosmological structure formation, but have yet to adequately include the effects of massive neutrinos. In this work, we present a method to include neutrino particles in FastPM, enabling computation of the CDM and total matter power spectra to percent-level accuracy in the non-linear regime. The CDM-neutrino cross-power can also be computed at a sufficient accuracy to constrain cosmological observables. To avoid the shot noise that typically plagues neutrino particle simulations, we employ a quasi-random algorithm to sample the relevant Fermi-Dirac distribution when setting the initial neutrino thermal velocities. We additionally develop an effective distribution function to describe a set of non-degenerate neutrinos as a single particle to speed up non-degenerate simulations. The simulation is accurate for the full range of physical interest, M ν ≲ 0.6eV, and applicable to redshifts z ≲ 2. Such accuracy can be achieved by initializing particles with the two-fluid approximation transfer functions (using the REPS package). Convergence can be reached in ~ 25 steps, with a starting redshift of z=99. Probing progressively smaller scales only requires an increase in the number of CDM particles being simulated, while the number of neutrino particles can remain fixed at a value less than or similar to the number of CDM particles. In turn, the percentage increase in runtime-per-step due to neutrino particles is between ~ 5-20% for runs with 1024 3 CDM particles, and decreases as the number of CDM particles is increased. The code has been made publicly available, providing an invaluable resource to produce fast predictions for cosmological surveys and studying reconstruction.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

SU-E-J-120: Comparing 4D CT Computed Ventilation to Lung Function Measured with Hyperpolarized Xenon-129 MRI

Purpose: To correlate ventilation parameters computed from 4D CT to ventilation, profusion, and gas exchange measured with hyperpolarized Xenon-129 MRI for a set of lung cancer patients. Methods: Hyperpolarized Xe-129 MRI lung scans were acquired for lung cancer patients, before and after radiation therapy, measuring ventilation, perfusion, and gas exchange. In the standard clinical workflow, these patients also received 4D CT scans before treatment. Ventilation was computed from 4D CT using deformable image registration (DIR). All phases of the 4D CT scan were registered using a B-spline deformable registration. Ventilation at the voxel level was then computed for each phase based on a Jacobian volume expansion metric, yielding phase sorted ventilation images. Ventilation based upon 4D CT and Xe-129 MRI were co-registered, allowing qualitative visual comparison and qualitative comparison via the Pearson correlation coefficient. Results: Analysis shows a weak correlation between hyperpolarized Xe-129 MRI and 4D CT DIR ventilation, with a Pearson correlation coefficient of 0.17 to 0.22. Further work will refine the DIR parameters to optimize the correlation. The weak correlation could be due to the limitations of 4D CT, registration algorithms, or the Xe-129 MRI imaging. Continued development will refine parameters to optimize correlation. Conclusion: Current analysis yields a minimal correlation between 4D CT DIR and Xe-129 MRI ventilation. Funding provided by the 2014 George Amorino Pilot Grant in Radiation Oncology at the University of Virginia.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts

The majority of primary and secondary metabolites in nature have yet to be identified, representing a major challenge for metabolomics studies that currently require reference libraries from analyses of authentic compounds. Using currently available analytical methods, complete chemical characterization of metabolomes is infeasible for both technical and economic reasons. For example, unambiguous identification of metabolites is limited by the availability of authentic chemical standards, which, for the majority of molecules, do not exist. Computationally predicted or calculated data are a viable solution to expand the currently limited metabolite reference libraries, if such methods are shown to be sufficiently accurate. For example, determining nuclear magnetic resonance (NMR) spectroscopy spectra in silico has shown promise in the identification and delineation of metabolite structures. Many researchers have been taking advantage of density functional theory (DFT), a computationally inexpensive yet reputable method for the prediction of carbon and proton NMR spectra of metabolites. However, such methods are expected to have some error in predicted 13 >C and 1 H NMR spectra with respect to experimentally measured values. This leads us to the question–what accuracy is required in predicted 13 C and 1 H NMR chemical shifts for confident metabolite identification? Using the set of 11,716 small molecules found in the Human Metabolome Database (HMDB), we simulated both experimental and theoretical NMR chemical shift databases. We investigated the level of accuracy required for identification of metabolites in simulated pure and impure samples by matching predicted chemical shifts to experimental data. We found 90% or more of molecules in simulated pure samples can be successfully identified when errors of 1 H and 13 C chemical shifts in water are below 0.6 and 7.1 ppm, respectively, and below 0.5 and 4.6 ppm in chloroform solvation, respectively. In simulated complex mixtures, as the complexity of the mixture increased, greater accuracy of the calculated chemical shifts was required, as expected. However, if the number of molecules in the mixture is known, e.g., when NMR is combined with MS and sample complexity is low, the likelihood of confident molecular identification increased by 90%.

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

Integrate Latimer Controls' Solution into RTAC (CRADA Final Report, CRD-23-24672)

Latimer Controls, Inc. was awarded two vouchers under the Department of Energy's American-Made Solar Prize Round 6 to conduct collaborative research at a national laboratory. The National Renewable Energy Laboratory (NREL) was selected as a partner to assist Latimer Controls in the performance evaluation of its photovoltaic (PV) control software. This collaboration focuses on developing a hardware-in-the-loop (HIL) testbed at NREL, which will be used to test and validate the Latimer PV control technology in a realistic yet de-risked environment. Both Latimer and NREL teams will work together to analyze the collected test data, derive insights, and disseminate the scientific findings. Recent studies underscore the potential of solar energy as a zero-marginal-cost and zero-emission flexibility resource within the bulk power system, particularly when integrated with advanced control systems. To enhance the performance of such systems, Latimer Controls has developed leading-edge technologies, including machine learning (ML) algorithms and hierarchical inverter set-point allocation methods. These innovations are designed to estimate the operational headroom of large PV plants for grid integration and control. However, comprehensive validation under real-world conditions remains necessary. To address this gap, the concurrent CRADA project proposes the real-world application and validation of the Latimer Control solution within a HIL environment. Initially, the Latimer algorithm was developed and tested within MATLAB Simulink, a platform suitable for research-level simulations and iterative development. However, transitioning this technology to a real solar site as an industry-ready solution necessitates implementation in a format compatible with widely used solar power plant controllers. In this additional CRADA work, the MATLAB Simulink-based logic will be translated into Structured Text, a programming language compliant with IEC 61131 standards, which is commonly used for custom logic implementations in industry-leading programmable logic controllers (PLCs), such as the Schweitzer SEL real-time automation controller (RTAC). This transition will facilitate the deployment of the Latimer Control solution in real-world solar power plants, thereby advancing the technology towards commercialization.

14 SOLAR ENERGY↗