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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Commissioning of Photon Beams of a Flattening Filter-Free Linear Accelerator and the Accuracy of Beam Modeling Using an Anisotropic Analytical Algorithm;TrueBeam; Flattening filter free; Commissioning; Anisotropic analytical algorithm

Purpose: To investigate dosimetric characteristics of a new linear accelerator designed to deliver flattened, as well as flattening filter-free (FFF), beams. To evaluate the accuracy of beam modeling under physical conditions using an anisotropic analytical algorithm. Methods and Materials: Dosimetric data including depth dose curves, profiles, surface dose, penumbra, out-of-field dose, output, total and scatter factors were examined for four beams (X6, X6FFF, X10, and X10FFF) of Varian's TrueBeam machine. Beams modeled by anisotropic analytical algorithm were compared with measured dataset. Results: FFF beams have lower mean energy (tissue-phantom ratio at the depths of 20 and 10 cm (TPR 20/10): X6, 0.667; X6FFF, 0.631; X10, 0.738; X10FFF, 0.692); maximum dose is located closer to the surface; and surface dose increases by 10%. FFF profiles have sharper but faster diverging penumbra. For small fields and shallow depths, dose outside a field is lower for FFF beams; however, the advantage fades with increasing phantom scatter. Output increases 2.26 times for X6FFF and 4.03 times for X10FFF and is less variable with field size; collimator exchange effect is reduced. A good agreement between modeled and measured data is observed. Criteria of 2% depth-dose and 2-mm distance-to-agreement are always met. Conclusion: Reference dosimetric characteristics of TrueBeam photon bundles were obtained, and successful modeling of the beams was achieved.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

237 Np analytical method using 239 Np tracers and application to a contaminated nuclear disposal facility

Environmental 237Np analyses are challenged by low 237Np concentrations and lack of an available yield tracer; we report a rapid, inexpensive 237Np analytical approach employing the short lived 239Np (t1/2 = 2.3 days) as a chemical yield tracer followed by 237Np quantification using inductively coupled plasma-mass spectrometry. 239Np tracer is obtained via separation from a 243Am stock solution and standardized using gamma spectrometry immediately prior to sample processing. Rapid digestions using a commercial, 900 watt “Walmart” microwave and Parr microwave vessels result in 99.8 ± 0.1% digestion yields, while chromatographic separations enable Np/U separation factors on the order of 106 and total Np yields of 95 ± 4% (2σ). Application of this method to legacy soil samples surrounding a radioactive disposal facility (the Subsurface Disposal Area at Idaho National Laboratory) reveal the presence of low level 237Np contamination within 600 meters of this site, with maximum 237Np concentrations on the order of 103 times greater than nuclear weapons testing fallout levels.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Analytical Formulae for Calculation of X-Ray Detector Solid Angles in the Scanning and Scanning/Transmission Analytical Electron Microscope

Closed form analytical equations used to calculate the collection solid angle of six common geometries of solid-state X-ray detectors in scanning and scanning/transmission analytical electron microscopy are presented. Using these formulae one can make realistic comparisons of the merits of the different detector geometries in modern electron column instruments. This work updates earlier formulations and adds new detector configurations.

Zaluzec, Nestor J.↗
DOE OSTI2015

A semi-analytic model of magnetized liner inertial fusion

Presented is a semi-analytic model of magnetized liner inertial fusion (MagLIF). This model accounts for several key aspects of MagLIF, including: (1) preheat of the fuel (optionally via laser absorption); (2) pulsed-power-driven liner implosion; (3) liner compressibility with an analytic equation of state, artificial viscosity, internal magnetic pressure, and ohmic heating; (4) adiabatic compression and heating of the fuel; (5) radiative losses and fuel opacity; (6) magnetic flux compression with Nernst thermoelectric losses; (7) magnetized electron and ion thermal conduction losses; (8) end losses; (9) enhanced losses due to prescribed dopant concentrations and contaminant mix; (10) deuterium-deuterium and deuterium-tritium primary fusion reactions for arbitrary deuterium to tritium fuel ratios; and (11) magnetized α-particle fuel heating. We show that this simplified model, with its transparent and accessible physics, can be used to reproduce the general 1D behavior presented throughout the original MagLIF paper [S. A. Slutz et al., Phys. Plasmas 17, 056303 (2010)]. We also discuss some important physics insights gained as a result of developing this model, such as the dependence of radiative loss rates on the radial fraction of the fuel that is preheated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Numerical simulation of the hot-tail runaway electron production mechanism using CQL3D and comparison with Smith–Verwichte analytical model

Abstract The hot-tail mechanism of runaway electron (RE) production (Harvey et al 2000 Phys. Plasmas 7 4590) is the primary source of RE in the case of rapidly cooling tokamak plasma. Quantifying this mechanism is very important as it can provide most of the post-thermal-quench (TQ) current, or a seed current for the secondary source of RE through the avalanche mechanism. An analytic model which omits pitch-angle scattering is often used in literature for estimating the hot-tail RE density (Smith and Verwichte 2008 Phys. Plasmas 15 072502). In the present study, we use the CQL3D bounce-averaged Fokker–Planck code (Harvey and McCoy 1992 Proc. IAEA Technical Committee Meeting on Advances in Simulation and Modeling of Thermonuclear Plasmas p 527) to test the limits of validity of the model. In particular, we examine the cases of Z = 1 and Z = 18 ions, for sets of different initial temperature, density, electric field and the characteristic time of temperature decay. We show that for Z = 1 plasma, the ratio of RE density computed by CQL3D to that estimated from the model is within 0.6–6.0 in studied cases. For the Z = 18 case, this factor is systematically a much smaller number, typically 0.02–0.6. We suggest a simple correction to the model that narrows down the range of this ratio to 0.3–3.8 in all of the cases, including Z = 1 and Z = 18 plasmas.

Physics↗
NASA NTRS1981

Experimental and analytical study of the longitudinal aerodynamic characteristics of analytically and empirically designed Strake-wing configurations at subcritical speeds

Sixteen analytically and empirically designed strakes have been tested experimentally on a wing-body at three subcritical speeds in such a way as to isolate the strake-forebody loads from the wing-afterbody loads. Analytical estimates for these longitudinal results are made using the suction analogy and the augmented vortex lift concepts. The synergistic data are reasonably well estimated or bracketed by the high- and low-angle-of-attack vortex lift theories over the Mach number range and up to maximum lift or strake-vortex breakdown over the wing. Also, the strake geometry is very important in the maximum lift value generated and the lift efficiency of a given additional area. Increasing size and slenderness ratios are important is generating lift efficiently, but similar efficiency can also be achieved by designing a strake with approximately half the area of the largest gothic strake tested. These results correlate well with strake-vortex-breakdown observations in the water tunnel.

Lamar, J. E.↗
DOE OSTI2014

Communication: Smoothing out excited-state dynamics: Analytical gradients for dynamically weighted complete active space self-consistent field

State averaged complete active space self-consistent field (SA-CASSCF) is a workhorse for determining the excited-state electronic structure of molecules, particularly for states with multireference character; however, the method suffers from known issues that have prevented its wider adoption. One issue is the presence of discontinuities in potential energy surfaces when a state that is not included in the state averaging crosses with one that is. In this communication I introduce a new dynamical weight with spline (DWS) scheme that mimics SA-CASSCF while removing energy discontinuities due to unweighted state crossings. In addition, analytical gradients for DWS-CASSCF (and other dynamically weighted schemes) are derived for the first time, enabling energy-conserving excited-state ab initio molecular dynamics in instances where SA-CASSCF fails.

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

Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method

Analytic second derivatives of the energy with respect to nuclear coordinates have been developed for spin restricted density functional theory (DFT) based on the fragment molecular orbital method (FMO). The derivations were carried out for the three-body expansion (FMO3), and the two-body expressions can be obtained by neglecting the three-body corrections. Also, the restricted Hartree-Fock (RHF) Hessian for FMO3 can be obtained by neglecting the density-functional related terms. In both the FMO-RHF and FMO-DFT Hessians, certain terms with small magnitudes are neglected for computational efficiency. The accuracy of the FMO-DFT Hessian in terms of the Gibbs free energy is evaluated for a set of polypeptides and water clusters and found to be within 1 kcal/mol of the corresponding full (non-fragmented) ab initio calculation. The FMO-DFT method is also applied to transition states in S{sub N}2 reactions and for the computation of the IR and Raman spectra of a small Trp-cage protein (PDB: 1L2Y). Some computational timing analysis is also presented.

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

An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units

We recently presented an algorithm for state-averaged complete active space self-consistent field (SA-CASSCF) orbital optimization that capitalizes on sparsity in the atomic orbital basis set to reduce the scaling of computational effort with respect to molecular size. Here, we extend those algorithms to calculate the analytic gradient and nonadiabatic coupling vectors for SA-CASSCF. Combining the low computational scaling with acceleration from graphical processing units allows us to perform SA-CASSCF geometry optimizations for molecules with more than 1000 atoms. The new approach will make minimal energy conical intersection searches and nonadiabatic dynamics routine for molecular systems with O(10{sup 2}) atoms.

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

Autonomy Loops for Monitoring, Operational Data Analytics, Feedback, and Response in HPC Operations

Many High Performance Computing (HPC) facilities have developed and deployed frameworks in support of continuous monitoring and operational data analytics (MODA) to help improve efficiency and throughput. Because of the complexity and scale of systems and workflows and the need for low-latency response to address dynamic circumstances, automated feedback and response have the potential to be more effective than current human-in-the-loop approaches which are laborious and error prone. Progress has been limited, however, by factors such as the lack of infrastructure and feedback hooks, and successful deployment is often site- and case-specific. In this position paper we report on the outcomes and plans from a recent Dagstuhl Seminar, seeking to carve a path for community progress in the development of autonomous feedback loops for MODA, based on the established formalism of similar (MAPE-K) loops in autonomous computing and self-adaptive systems. By defining and developing such loops for significant cases experienced across HPC sites, we seek to extract commonalities and develop conventions that will facilitate interoperability and interchangeability with system hardware, software, and applications across different sites, and will motivate vendors and others to provide telemetry interfaces and feedback hooks to enable community development and pervasive deployment of MODA autonomy loops.

autonomy loops↗
DOE OSTI2023

LLNL ES&H Analytical Services and Instrumentation Analytical Laboratory (ALAB) (CY2022 Management Review Report)

"An annual review shall be conducted of the analytical activities to ensure continuing suitability, adequacy, and effectiveness." (ALAB-01 Rev 6 ALQAP section 6.11.2) "The laboratory management shall review its management system at planned intervals, in order to ensure its continuing suitability, adequacy and effectiveness..."(ISO/IEC 17025:2017 Section 8.9.1) "In accordance with a predetermined schedule and procedure, the laboratory's top management shall periodically conduct a review of the laboratory's management system and testing and/or calibration activities to ensure their continuing suitability and effectiveness, and to introduce necessary changes or improvements. "(TNI Standard EL-V1M2-2016-Rev2.1:Quality Systems General Requirements)

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

A novel approach to evaluate soil heat flux calculation: An analytical review of nine methods

Abstract There are no direct methods to evaluate calculated soil heat flux (SHF) at the surface ( G 0 ). Instead, validation and cross evaluation of methods for calculating G 0 usually rely on the conventional calorimetric method or the degree of the surface energy balance closure. However, there is uncertainty in the calorimetric method itself, and factors apart from G 0 also contribute to nonclosure of the surface energy balance. Here we used a novel approach to evaluate nine different methods for calculating SHF, including the calorimetric method and methods based on analytical solutions of the heat diffusion equation. The SHF ( G z ) measured by a self‐calibrating SHF plate at a depth of z = 5 cm below the surface (hereafter G m _5 cm ) was deployed as a reference. Each SHF calculation method was assessed by comparing the calculated G z at the same depth (hereafter G c _5 cm ) with G m _5 cm . The calorimetric method and simple measurement method performed best in determining G c _5 cm but still underestimated G m _5 cm by 19% during the daytime. Possible causes for this underestimation include errors and uncertainties in SHF measurements and soil thermal properties, as well as the phase lag between G c _5 cm and G m _5 cm . Our results indicate that the calorimetric method achieves the most accurate SHF estimates if self‐calibrating SHF plates are deployed at two depths (e.g., 5 cm and 10 cm), soil temperature and water content measurements are made in a few depths between the two plates, and soil thermal properties are accurately quantified.

Gao, Zhongming↗