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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

An upwind-biased space marching algorithm for supersonic viscous flow

The modifications are documented which were made to the Langley Aerothermodynamic Upwind Relaxation Algorithm which allow it to compute solutions in a space marching manner. The space marching flux is formulated to be either first- or second-order accurate, using Roe's upwind differencing or Symmetric Total Variation Diminishing differencing, respectively. The algorithm solves the thin layer Navier-Stokes equations, and is subject to the same flow restrictions as a parabolized Navier-Stokes solver. Each cross flow plane is locally iterated in time until converged, then marched in space to the next station. The algorithm is tested on a sphere-cone geometry and a geometry which models the windward side of the Space Shuttle Orbiter. Computational results for surface heating are compared to ground based experimental data. In addition, space marching predictions for surface pressure are compared against values from the original algorithm.

Greene, Francis A.↗
NASA NTRS2002

Dynamics of Quantum Adiabatic Evolution Algorithm for Number Partitioning

We have developed a general technique to study the dynamics of the quantum adiabatic evolution algorithm applied to random combinatorial optimization problems in the asymptotic limit of large problem size n. We use as an example the NP-complete Number Partitioning problem and map the algorithm dynamics to that of an auxiliary quantum spin glass system with the slowly varying Hamiltonian. We use a Green function method to obtain the adiabatic eigenstates and the minimum excitation gap. g min, = O(n 2(exp -n/2), corresponding to the exponential complexity of the algorithm for Number Partitioning. The key element of the analysis is the conditional energy distribution computed for the set of all spin configurations generated from a given (ancestor) configuration by simultaneous flipping of a fixed number of spins. For the problem in question this distribution is shown to depend on the ancestor spin configuration only via a certain parameter related to 'the energy of the configuration. As the result, the algorithm dynamics can be described in terms of one-dimensional quantum diffusion in the energy space. This effect provides a general limitation of a quantum adiabatic computation in random optimization problems. Analytical results are in agreement with the numerical simulation of the algorithm.

Smelyanskiy, V. N.↗
NASA NTRS2003

Development of a Real-Time Environmental Monitoring System, Life Cycle Assessment Systems, and Pollution Prevention Programs

Pollution prevention (P2) opportunities and Greening the Government (GtG) activities, including the development of the Real-Time Environmental Monitoring System (RTEMS), are currently under development at the NASA Glenn Research Center. The RTEMS project entails the ongoing development of a monitoring system which includes sensors, instruments, computer hardware and software, plus a data telemetry system.Professor Kocher has been directing the RTEMS project for more than 3 years, and the implementation of the prototype system at GRC will be a major portion of his summer effort. This prototype will provide mulitmedia environmental monitoring and control capabilities, although water quality and air emissions will be the immediate issues addressed this summer. Applications beyond those currently identified for environmental purposes will also be explored.

Kocher, Walter M.↗
DOE OSTI2012

Dissipative Effects in the Effective Field Theory of Inflation

We generalize the effective field theory of single clock inflation to include dissipative effects. Working in unitary gauge we couple a set of composite operators, {Omicron}{sub {mu}{nu}}..., in the effective action which is constrained solely by invariance under time-dependent spatial diffeomorphisms. We restrict ourselves to situations where the degrees of freedom responsible for dissipation do not contribute to the density perturbations at late time. The dynamics of the perturbations is then modified by the appearance of 'friction' and noise terms, and assuming certain locality properties for the Green's functions of these composite operators, we show that there is a regime characterized by a large friction term {gamma} >> H in which the {zeta}-correlators are dominated by the noise and the power spectrum can be significantly enhanced. We also compute the three point function <{zeta}{zeta}{zeta}> for a wide class of models and discuss under which circumstances large friction leads to an increased level of non-Gaussianities. In particular, under our assumptions, we show that strong dissipation together with the required non-linear realization of the symmetries implies |f{sub NL}| {approx} {gamma}/c{sub s}{sup 2} H >> 1. As a paradigmatic example we work out a variation of the 'trapped inflation' scenario with local response functions and perform the matching with our effective theory. A detection of the generic type of signatures that result from incorporating dissipative effects during inflation, as we describe here, would teach us about the dynamics of the early universe and also extend the parameter space of inflationary models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Computational methods in unraveling the mechanism of metallaphotoredox catalysis

Moving from Guangzhou, China to Maryland, USA in 2017 to pursue a Ph.D. in chemistry was terrifying and exciting at the same time. However, it didn’t take me long to commit to working with a young assistant professor. As an undergraduate, I spent countless hours doing the “wet lab” research on green catalysis, where I developed a strong interest in organometallic catalysis and in using mechanistic-driven approach towards the rational design of novel catalytic systems. Not surprisingly, during the group rotation in my first semester in University of Maryland, the research focus and, in particular, the friendly group atmosphere led to my decision to join the research group of Dr. Osvaldo Gutierrez, who was just starting his 2nd year as an assistant professor.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Total photoionization cross-sections of excited electronic states by the algebraic diagrammatic construction-Stieltjes-Lanczos method

Here, we extend the L{sup 2} ab initio method for molecular photoionization cross-sections introduced in Gokhberg et al. [J. Chem. Phys. 130, 064104 (2009)] and benchmarked in Ruberti et al. [J. Chem. Phys. 139, 144107 (2013)] to the calculation of total photoionization cross-sections of molecules in electronically excited states. The method is based on the ab initio description of molecular electronic states within the many-electron Green's function approach, known as algebraic diagrammatic construction (ADC), and on the application of Stieltjes-Chebyshev moment theory to Lanczos pseudospectra of the ADC electronic Hamiltonian. The intermediate state representation of the dipole operator in the ADC basis is used to compute the transition moments between the excited states of the molecule. We compare the results obtained using different levels of the many-body theory, i.e., ADC(1), ADC(2), and ADC(2)x for the first two excited states of CO, N{sub 2}, and H{sub 2}O both at the ground state and the excited state equilibrium or saddle point geometries. We find that the single excitation ADC(1) method is not adequate even at the qualitative level and that the inclusion of double electronic excitations for description of excited state photoionization is essential. Moreover, we show that the use of the extended ADC(2)x method leads to a substantial systematic difference from the strictly second-order ADC(2). Our calculations demonstrate that a theoretical modelling of photoionization of excited states requires an intrinsically double excitation theory with respect to the ground state and cannot be achieved by the standard single excitation methods with the ground state as a reference.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Two-photon absorption cross sections within equation-of-motion coupled-cluster formalism using resolution-of-the-identity and Cholesky decomposition representations: Theory, implementation, and benchmarks

The equation-of-motion coupled-cluster (EOM-CC) methods provide a robust description of electronically excited states and their properties. Here, we present a formalism for two-photon absorption (2PA) cross sections for the equation-of-motion for excitation energies CC with single and double substitutions (EOM-CC for electronically excited states with single and double substitutions) wave functions. Rather than the response theory formulation, we employ the expectation-value approach which is commonly used within EOM-CC, configuration interaction, and algebraic diagrammatic construction frameworks. In addition to canonical implementation, we also exploit resolution-of-the-identity (RI) and Cholesky decomposition (CD) for the electron-repulsion integrals to reduce memory requirements and to increase parallel efficiency. The new methods are benchmarked against the CCSD and CC3 response theories for several small molecules. We found that the expectation-value 2PA cross sections are within 5% from the quadratic response CCSD values. The RI and CD approximations lead to small errors relative to the canonical implementation (less than 4%) while affording computational savings. RI/CD successfully address the well-known issue of large basis set requirements for 2PA cross sections calculations. The capabilities of the new code are illustrated by calculations of the 2PA cross sections for model chromophores of the photoactive yellow and green fluorescent proteins.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Water-related Issues Affecting Conventional Oil and Gas Recovery and Potential Oil-Shale Development in the Uinta Basin, Utah

Saline water disposal is one of the most pressing issues with regard to increasing petroleum and natural gas production in the Uinta Basin of northeastern Utah. Conventional oil fields in the basin provide 69 percent of Utah's total crude oil production and 71 percent of Utah's total natural gas, the latter of which has increased 208% in the past 10 years. Along with hydrocarbons, wells in the Uinta Basin produce significant quantities of saline water – nearly 4 million barrels of saline water per month in Uintah County and nearly 2 million barrels per month in Duchesne County. As hydrocarbon production increases, so does saline water production, creating an increased need for economic and environmentally responsible disposal plans. Current water disposal wells are near capacity, and permitting for new wells is being delayed because of a lack of technical data regarding potential disposal aquifers and questions concerning contamination of freshwater sources. Many companies are reluctantly resorting to evaporation ponds as a short-term solution, but these ponds have limited capacity, are prone to leakage, and pose potential risks to birds and other wildlife. Many Uinta Basin operators claim that oil and natural gas production cannot reach its full potential until a suitable, long-term saline water disposal solution is determined. The enclosed project was divided into three parts: 1) re-mapping the base of the moderately saline aquifer in the Uinta Basin, 2) creating a detailed geologic characterization of the Birds Nest aquifer, a potential reservoir for large-scale saline water disposal, and 3) collecting and analyzing water samples from the eastern Uinta Basin to establish baseline water quality. Part 1: Regulators currently stipulate that produced saline water must be disposed of into aquifers that already contain moderately saline water (water that averages at least 10,000 mg/L total dissolved solids). The UGS has re-mapped the moderately saline water boundary in the subsurface of the Uinta Basin using a combination of water chemistry data collected from various sources and by analyzing geophysical well logs. By re-mapping the base of the moderately saline aquifer using more robust data and more sophisticated computer-based mapping techniques, regulators now have the information needed to more expeditiously grant water disposal permits while still protecting freshwater resources. Part 2: Eastern Uinta Basin gas producers have identified the Birds Nest aquifer, located in the Parachute Creek Member of the Green River Formation, as the most promising reservoir suitable for large-volume saline water disposal. This aquifer formed from the dissolution of saline minerals that left behind large open cavities and fractured rock. This new and complete understanding the aquifer's areal extent, thickness, water chemistry, and relationship to Utah's vast oil shale resource will help operators and regulators determine safe saline water disposal practices, directly impacting the success of increased hydrocarbon production in the region, while protecting potential future oil shale production. Part 3: In order to establish a baseline of water quality on lands identified by the U.S. Bureau of Land Management as having oil shale development potential in the southeastern Uinta Basin, the UGS collected biannual water samples over a three-year period from near-surface aquifers and surface sites. The near-surface and relatively shallow groundwater quality information will help in the development of environmentally sound water-management solutions for a possible future oil shale and oil sands industry and help assess the sensitivity of the alluvial and near-surface bedrock aquifers. This multifaceted study will provide a better understanding of the aquifers in Utah's Uinta Basin, giving regulators the tools needed to protect precious freshwater resources while still allowing for increased hydrocarbon production.

02 PETROLEUM↗
NASA NTRS1973

Application of ERTS-1 data to analysis of agricultural crops and forests in Michigan

The results reported are based on analysis of ERTS Frame 1033-15580 collected over southwestern Lower Michigan on August 25, 1972. Major agricultural crops such as corn and soybeans were approaching maturity at this data and forest canopies were dense. Extensive ground truth information was gathered by detailed field study of test strips. This detailed information was supplemented over larger areas by interpretation of RB-57 and C-47 photography and MSS imagery. Recognition processing of ERTS-1 MSS data was carried out on a digital computer. Fields and forest stands were selected as training sets and test areas. Aerial imagery was essential for locating the positions of these selected areas on ERTS digital tapes. The recognition process was successful for each type of vegetation which had a dense green canopy such as forests, corn, and soybeans. Bare soil was also recognizable as a category.

Safir, G. R.↗
DOE OSTI2023

PELE - Transforming Combustion Science and Technology with Exascale Simulations

This poster presents the status of the Pele Combustion project, an applications project in the Exascale Computing Project. It summarizes the goal of the projects, developments added to the Pele simulation capabilities over the last year, some example performance figures that target ultimate application on the Frontier supercomputer, and show a number of published and in-progress simulation results, by us and our collaborators.

combustion↗
DOE OSTI2014

A dosimetric evaluation of the Eclipse AAA algorithm and Millennium 120 MLC for cranial intensity-modulated radiosurgery

The aim of this study is to assess the accuracy of a convolution-based algorithm (anisotropic analytical algorithm [AAA]) implemented in the Eclipse planning system for intensity-modulated radiosurgery (IMRS) planning of small cranial targets by using a 5-mm leaf-width multileaf collimator (MLC). Overall, 24 patient-based IMRS plans for cranial lesions of variable size (0.3 to 15.1 cc) were planned (Eclipse, AAA, version 10.0.28) using fixed field-based IMRS produced by a Varian linear accelerator equipped with a 120 MLC (5-mm width on central leaves). Plan accuracy was evaluated according to phantom-based measurements performed with radiochromic film (EBT2, ISP, Wayne, NJ). Film 2D dose distributions were performed with the FilmQA Pro software (version 2011, Ashland, OH) by using the triple-channel dosimetry method. Comparison between computed and measured 2D dose distributions was performed using the gamma method (3%/1 mm). Performance of the MLC was checked by inspection of the DynaLog files created by the linear accelerator during the delivery of each dynamic field. The absolute difference between the calculated and measured isocenter doses for all the IMRS plans was 2.5% ± 2.1%. The gamma evaluation method resulted in high average passing rates of 98.9% ± 1.4% (red channel) and 98.9% ± 1.5% (blue and green channels). DynaLog file analysis revealed a maximum root mean square error of 0.46 mm. According to our results, we conclude that the Eclipse/AAA algorithm provides accurate cranial IMRS dose distributions that may be accurately delivered by a Varian linac equipped with a Millennium 120 MLC.

61 RADIATION PROTECTION AND DOSIMETRY↗
NASA NTRS1991

Numerical analysis and simulation of an assured crew return vehicle flow field

A lifting body was proposed as a candidate for the Assured Crew Return Vehicle (ACRV) which will serve as a crew rescue vehicle for the Space Station Freedom. The focus is on body surface definition, both surface and volume grid definition, and the computation of inviscid flow fields about the vehicle at wind tunnel conditions. Very good agreement is shown between the computed aerodynamic characteristics of the vehicle at M(sub infinity) = 10 and those measured in wind tunnel tests at high Reynolds numbers.

Weilmuenster, K. James↗
NASA NTRS1994

Navier-Stokes simulations of Orbiter aerodynamic characteristics including pitch trim and bodyflap

An analysis of the longitudinal aerodynamics of the shuttle orbiter in the hypersonic flight regime is made through the use of computational fluid dynamics. Particular attention is given to establishing the cause of the 'pitching moment anomaly,' which occurred on the orbiter's first flight, and to computing the aerodynamics of a complete orbiter configuration at flight conditions. Data from ground-based facilities as well as orbiter flight data are used to validate the computed results. Analysis shows that the pitching moment anomaly is a real-gas chemistry effect that was not simulated in ground-based facilities, which used air as a test gas. Computed flight aerodynamics for the orbiter are within 5% of the measured flight values and trim bodyflap deflections are predicted to within 10%.

Weilmuenster, K. James↗
DOE OSTI2020

The discrete Green's function paradigm for two-way coupled Euler-Lagrange simulation

We outline a methodology for the simulation of particle-laden flows whereby the dispersed and fluid phases are two-way coupled. The drag force which couples fluid and particle momentum depends on the undisturbed fluid velocity at the particle location, and this latter quantity requires modelling. We demonstrate that the undisturbed fluid velocity, in the low particle Reynolds number limit, can be related exactly to the discrete Green's function of the discrete Stokes equations. The method is general in that it can be extended to other partial differential equations which may be associated with particle-laden flows, such as the thermal energy equation or Maxwell's equations. In this work, we demonstrate the method of discrete Green's functions by obtaining these functions for the Navier-Stokes equations at low particle Reynolds number in a two-plane channel geometry. We perform verification at low and finite particle Reynolds number for the case of a point-particle settling under gravity parallel to a plane wall, for different wall normal separations. In comparing to other point-particle schemes the discrete Green's function approach is the most robust at low particle Reynolds number, accurate at all wall-normal separations and is the most accurate in the near wall region at finite Reynolds number. We discuss how the accuracy away from the wall at finite Reynolds number could be improved by appealing to Oseen-like discrete Green's functions. Finally we demonstrate that the discrete Green's function approach can have important implications on statistics of particle-laden turbulent channel flow.

42 ENGINEERING↗
DOE OSTI2024

Sum-of-Fractions Method

Sum-of-fractions is a method intended to make sure a subcritical margin for aqueous solutions and slurries of fissionable isotopes exists. The method indicates that a system is subcritical if the sum of the ratios of the mass of each isotope (in a mixture) to its individual minimum subcritical mass limit is less than or equal to one. Historically, the basis of the sum-of-fractions has been derived from allowances given in the American National Standards Institute (ANSI)/ American Nuclear Society (ANS)-8.15-1981. However, the allowance was removed in ANSI/ANS-8.15-2014 due to a lack of technical basis. A methodology was developed to assess the validity of using the sum-of-fractions for water- or polyethylene-moderated systems for the following nuclides: 232U, 233U, 234U, 235U, 237Np, 236Pu, 238Pu, 239Pu, 240Pu, 241Pu, 242Pu, 241Am, 242mAm, 243Am, 242Cm, 243Cm, 244Cm, 245Cm, 246Cm, 247Cm, 249Cf, and 251Cf. The methodology uses available benchmark data for mixtures of 233U, 235U, and 239Pu to establish the calculational margin, and a mass limit reduction to establish the margin of subcriticality. Water- or polyethylene-moderated and -reflected mixtures containing the nuclides are evaluated with the code system, SCALE 6.2.4. Including the calculational margin, subcritical mass limits for each nuclide were computed for optimally water- or polyethylene-moderated and fully reflected systems. These masses were used to create nuclide mixtures in which the sum of the mass to subcritical mass limit ratios is one. The various nuclide mixtures were modeled over a range of moderation and demonstrate the keff does not exceed the calculational margin. For additional assurance of subcriticality, a significant mass reduction is applied to each computed minimum critical mass of the nuclides without adequate benchmark data consistent with the method in ANSI/ANS-8.15-2014.

criticality safety, Actinide↗
DOE OSTI2015

A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules

The predictive power of the ab initio Bethe-Salpeter equation (BSE) approach, rigorously based on many-body Green’s function theory but incorporating information from density functional theory, has already been demonstrated for the optical gaps and spectra of solid-state systems. Interest in photoactive hybrid organic/inorganic systems has recently increased and so has the use of the BSE for computing neutral excitations of organic molecules. However, no systematic benchmarks of the BSE for neutral electronic excitations of organic molecules exist. Here, we study the performance of the BSE for the 28 small molecules in Thiel’s widely used time-dependent density functional theory benchmark set [Schreiber et al., J. Chem. Phys. 128, 134110 (2008)]. We observe that the BSE produces results that depend critically on the mean-field starting point employed in the perturbative approach. We find that this starting point dependence is mainly introduced through the quasiparticle energies obtained at the intermediate GW step and that with a judicious choice of starting mean-field, singlet excitation energies obtained from BSE are in excellent quantitative agreement with higher-level wavefunction methods. The quality of the triplet excitations is slightly less satisfactory.

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

Relative sensitivity of plastic scintillator: A comparative analysis with 60 Co gamma rays, deuterium–deuterium, and deuterium–tritium neutrons

A plastic scintillator has found extensive application in the realm of high-energy physics and national security science. Many applications in those fields often involve the simultaneous production of photons, neutrons, and charged particles, which makes the relative sensitivity information for these different radiation types important. In this study, we have adopted a multi-head detector comprised of a plastic scintillator and high gain phototubes, which provides a large dynamic range and linearity. A comparative study on the relative sensitivities of plastic scintillators was facilitated by adopting three distinct radiation calibration sources (i.e., 60 Co γ rays, DD neutrons, and DT neutrons). Neutrons from a DD source generate a comparable level of scintillation to gamma rays emitted by 60 Co (i.e., 60 Co-γ/DD-n = 0.92 ± 16%). DT neutrons induce ~3.5 times the scintillation observed with DD neutrons (i.e., DT-n/DD-n = 3.5 ± 28%). In addition, the Geant4 simulation granted us valuable insights into the relative sensitivity of the scintillator. This comparative study will provide a useful database for users in diverse applications.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

TU-AB-202-06: Quantitative Evaluation of Deformable Image Registration in MRI-Guided Adaptive Radiation Therapy

Purpose: To assess the performance of the deformable image registration algorithm used for MRI-guided adaptive radiation therapy using image feature analysis. Methods: MR images were collected from five patients treated on the MRIdian (ViewRay, Inc., Oakwood Village, OH), a three head Cobalt-60 therapy machine with an 0.35 T MR system. The images were acquired immediately prior to treatment with a uniform 1.5 mm resolution. Treatment sites were as follows: head/neck, lung, breast, stomach, and bladder. Deformable image registration was performed using the ViewRay software between the first fraction MRI and the final fraction MRI, and the DICE similarity coefficient (DSC) for the skin contours was reported. The SIFT and Harris feature detection and matching algorithms identified point features in each image separately, then found matching features in the other image. The target registration error (TRE) was defined as the vector distance between matched features on the two image sets. Each deformation was evaluated based on comparison of average TRE and DSC. Results: Image feature analysis produced between 2000–9500 points for evaluation on the patient images. The average (± standard deviation) TRE for all patients was 3.3 mm (±3.1 mm), and the passing rate of TRE<3 mm was 60% on the images. The head/neck patient had the best average TRE (1.9 mm±2.3 mm) and the best passing rate (80%). The lung patient had the worst average TRE (4.8 mm±3.3 mm) and the worst passing rate (37.2%). DSC was not significantly correlated with either TRE (p=0.63) or passing rate (p=0.55). Conclusions: Feature matching provides a quantitative assessment of deformable image registration, with a large number of data points for analysis. The TRE of matched features can be used to evaluate the registration of many objects throughout the volume, whereas DSC mainly provides a measure of gross overlap. We have a research agreement with ViewRay Inc.

60 APPLIED LIFE SCIENCES↗