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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

The protonation of N2O reexamined - A case study on the reliability of various electron correlation methods for minima and transition states

The protonation of N2O and the intramolecular proton transfer in N2OH(+) are studied using various basis sets and a variety of methods, including second-order many-body perturbation theory (MP2), singles and doubles coupled cluster (CCSD), the augmented coupled cluster (CCSD/T/), and complete active space self-consistent field (CASSCF) methods. For geometries, MP2 leads to serious errors even for HNNO(+); for the transition state, only CCSD/T/ produces a reliable geometry due to serious nondynamical correlation effects. The proton affinity at 298.15 K is estimated at 137.6 kcal/mol, in close agreement with recent experimental determinations of 137.3 +/- 1 kcal/mol.

Martin, J. M. L.↗
NASA NTRS2009

Methods for Probabilistic Fault Diagnosis: An Electrical Power System Case Study

Health management systems that more accurately and quickly diagnose faults that may occur in different technical systems on-board a vehicle will play a key role in the success of future NASA missions. We discuss in this paper the diagnosis of abrupt continuous (or parametric) faults within the context of probabilistic graphical models, more specifically Bayesian networks that are compiled to arithmetic circuits. This paper extends our previous research, within the same probabilistic setting, on diagnosis of abrupt discrete faults. Our approach and diagnostic algorithm ProDiagnose are domain-independent; however we use an electrical power system testbed called ADAPT as a case study. In one set of ADAPT experiments, performed as part of the 2009 Diagnostic Challenge, our system turned out to have the best performance among all competitors. In a second set of experiments, we show how we have recently further significantly improved the performance of the probabilistic model of ADAPT. While these experiments are obtained for an electrical power system testbed, we believe they can easily be transitioned to real-world systems, thus promising to increase the success of future NASA missions.

Ricks, Brian W.↗
NASA NTRS1996

Investigation of source location determination from Magsat magnetic anomalies: The Euler method approach

The applicability of the Euler method of source location determination was investigated on several model situations pertinent to satellite-data scale situations as well as Magsat data of Europe. Our investigations enabled us to understand the end-member cases for which the Euler method will work with the present satellite magnetic data and also the cases for which the assumptions implicit in the Euler method will not be met by the present satellite magnetic data. These results have been presented in one invited lecture at the Indo-US workshop on Geomagnetism in Studies of the Earth's Interior in August 1994 in Pune, India, and at one presentation at the 21st General Assembly of the IUGG in July 1995 in Boulder, CO. A new method, called Anomaly Attenuation Rate (AAR) Method (based on the Euler method), was developed during this study. This method is scale-independent and is appropriate to locate centroids of semi-compact three dimensional sources of gravity and magnetic anomalies. The method was presented during 1996 Spring AGU meeting and a manuscript describing this method is being prepared for its submission to a high-ranking journal. The grant has resulted in 3 papers and presentations at national and international meetings and one manuscript of a paper (to be submitted shortly to a reputable journal).

Ravat, Dhananjay↗
DOE OSTI2020

Multiorbital Quantum Impurity Solver for General Interactions and Hybridizations

Here we present a numerically exact inchworm Monte Carlo method for equilibrium multiorbital quantum impurity problems with general interactions and hybridizations. We show that the method, originally developed to overcome the dynamical sign problem in certain real-time propagation problems, can also overcome the sign problem as a function of temperature for equilibrium quantum impurity models. This is shown in several cases where the current method of choice, the continuous-time hybridization expansion, fails due to the sign problem. Our method therefore enables simulations of impurity problems as they appear in embedding theories without further approximations, such as the truncation of the hybridization or interaction structure or a discretization of the impurity bath with a set of discrete energy levels, and eliminates a crucial bottleneck in the simulation of ab initio embedding problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Randomized Algorithms for Scientific Computing (RASC)

Randomized algorithms have propelled advances in artificial intelligence (AI) and represent a foundational research area in advancing AI for Science. Future advancements in DOE Office of Science priority areas such as climate science, astrophysics, fusion, advanced materials, combustion, and quantum computing all require randomized algorithms for surmounting challenges of complexity, robustness, and scalability. Advances in data collection and numerical simulation have changed the dynamics of scientific research and motivate the need for randomized algorithms. For instance, advances in imaging technologies such as X-ray ptychography, electron microscopy, electron energy loss spectroscopy, or adaptive optics lattice light-sheet microscopy collect hyperspectral imaging and scattering data in terabytes, at breakneck speed enabled by state-of-the-art detectors. The data collection is exceptionally fast compared with its analysis. Likewise, advances in high-performance architectures have made exascale computing a reality and changed the economies of scientific computing in the process. Floating-point operations that create data are essentially free in comparison with data movement. Thus far, most approaches have focused on creating faster hardware. Ironically, this faster hardware has exacerbated the problem by making data still easier to create. Under such an onslaught, scientists often resort to heuristic deterministic sampling schemes (e.g., low-precision arithmetic, sampling every nth element) and sacrifice potentially valuable accuracy. Dramatically better results can be achieved via randomized algorithms, reducing the data size as much as or more than naive deterministic subsampling can achieve, while retaining the high accuracy of computing on the full data set. By randomized algorithms we mean those algorithms that employ some form of randomness in internal algorithmic decisions to accelerate time to solution, increase scalability, or improve reliability. Examples include matrix sketching for solving large-scale least-squares problems (see Figure 1) and stochastic gradient descent for training machine learning models. We are not recommending heuristic methods but rather randomized algorithms that have certificates of correctness and probabilistic guarantees of optimality and near-optimality. Such approaches can be useful beyond acceleration, for example, in understanding how to avoid measure zero worst-case scenarios that plague methods such as QR matrix factorization.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Impact assessment of land use planning driving forces on environment

Land use change may exert a negative impact on environmental quality. A state–impact–state (SIS) model describing a state transform under certain impacts has been integrated into land use planning (LUP) environmental impact assessment (LUPEA). This logical model is intuitive and easy to understand, but the exploration of impact is essential to establish the indicator system and to identify the scope of land use environmental impact when it is applied to a specific region. In this study, we investigated environmental driving forces from land use planning (LUPF), along with the conception, components, scope, and impact of LUPF. This method was illustrated by a case study in Zoucheng, China. Through the results, we concluded that (1) the LUPF on environment are impacts originated from the implementation of LUP on a regional environment, which are characterized by four aspects: magnitude, direction, action point, and its owner; (2) various scopes of LUPF on individual environmental elements based on different standards jointly define the final scope of LUPEA; (3) our case study in Zoucheng demonstrates the practicability of this proposed approach; (4) this method can be embedded into LUPEA with direction, magnitudes, and scopes of the LUPF on individual elements obtained, and the identified indicator system can be directly employed into LUPEA and (5) the assessment helps to identify key indicators and to set up a corresponding strategy to mitigate the negative impact of LUP on the environment, which are two important objectives of strategic environmental assessment (SEA) in LUP. - Highlights: • Environmental driving forces from land use planning (LUPF) are investigated and categorized. • Our method can obtains the direction, magnitudes and scopes of environmental driving forces. • The LUPEA scope is determined by the combination of various scopes of LUPF on individual elements. • LUPF assessment can be embedded into LUPEA. • The method can help to identify key indicators and set up a strategy to mitigate negative environmental impact.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Application of Markov Chain Monte Carlo Methods for Uncertainty Quantification in Inverse Transport Problems

Determination of the components of a radioactive source/shield system using the system’s radiation signature is of great importance in homeland security, material safeguards, and waste management. Although significant progress has been made toward solving this inverse transport problem in recent years, work remains to be done to quantify the uncertainty in reconstructed results. In this article we apply two Markov chain Monte Carlo (MCMC) approaches, the delayed rejection adaptive metropolis (DRAM) and differential evolution adaptive metropolis (DREAM) methods, to solve inverse problems and quantify uncertainty. The DRAM method uses delayed rejection combined with global adaptation of the proposal covariance matrix. Furthermore, the DREAM method hybridizes MCMC sampling with the differential evolution (DE) algorithm. In numerical test cases, the DRAM and DREAM methods are shown to be superior to a first-order inverse Hessian approach for problems with noisy data and multiple unknown quantities, with DREAM converging to the posterior distribution more quickly than DRAM. The DREAM and DRAM results indicate that a full posterior distribution is required to quantify uncertainty in many inverse transport problems.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2013

Tomotherapy treatment plan quality assurance: The impact of applied criteria on passing rate in gamma index method

Purpose: Pretreatment patient plan verification with gamma index (GI) metric analysis is standard procedure for intensity modulated radiation therapy (IMRT) treatment. The aim of this paper is to evaluate the variability of the local and global gamma index obtained during standard pretreatment quality assurance (QA) measurements for plans performed with Tomotherapy unit. The QA measurements were performed with a 3D diode array, using variable passing criteria: 3%/3 mm, 2%/2 mm, 1%/1 mm, each with both local and global normalization.Methods: The authors analyzed the pretreatment QA results for 73 verifications; 37 were prostate cancer plans, 16 were head and neck plans, and 20 were other clinical sites. All plans were treated using the Tomotherapy Hi-Art System. Pretreatment QA plans were performed with the commercially available 3D diode array ArcCHECK™. This device has 1386 diodes arranged in a helical geometry spaced 1 cm apart. The dose measurements were acquired on the ArcCHECK™ and then compared with the calculated dose using the standard gamma analysis method. The gamma passing rate (%GP), defined as the percentage of points satisfying the condition GI < 1, was calculated for different criteria (3%/3 mm, 2%/2 mm, 1%/1 mm) and for both global and local normalization. In the case of local normalization method, the authors set three dose difference threshold (DDT) values of 2, 3, and 5 cGy. Dose difference threshold is defined as the minimum absolute dose error considered in the analysis when using local normalization. Low-dose thresholds (TH) of 5% and 10% were also applied and analyzed.Results: Performing a paired-t-test, the authors determined that the gamma passing rate is independent of the threshold values for all of the adopted criteria (5%TH vs 10%TH, p > 0.1). Our findings showed that mean %GPs for local (or global) normalization for the entire study group were 93% (98%), 84% (92%), and 66% (61%) for 3%/3 mm, 2%/2 mm, and 1%/1 mm criteria, respectively. DDT was equal to 2 cGy for the local normalization analysis cases. The authors observed great variability in the resulting %GP. With 3%/3 mm gamma criteria, the overall passing rate with local normalization was 4.6% less on the average than with global one, as expected. The wide difference between %GP calculated with global or local approach is also confirmed by an unpaired t-test statistical analysis.Conclusions: The variability of %GP obtained confirmed the necessity to establish defined agreement criteria that could be universal and comparable between institutions. In particular, while the gamma passing rate does not depend on the choice of threshold, the choice of DDT strongly influences the gamma passing rate for local calculations. The difference between global and local %GP was statistically significant for prostate and other treatment sites when DDT was changed from 2 to 3 cGy.

61 RADIATION PROTECTION AND DOSIMETRY↗
NASA NTRS1972

Flow field analysis of aircraft configurations using a numerical solution to the three-dimensional unified supersonic/hypersonic small disturbance equations, part 1

The unified small disturbance equations are numerically solved using the well-known Lax-Wendroff finite difference technique. The method allows complete determination of the inviscid flow field and surface properties as long as the flow remains supersonic. Shock waves and other discontinuities are accounted for implicity in the numerical method. This technique was programed for general application to the three-dimensional case. The validity of the method is demonstrated by calculations on cones, axisymmetric bodies, lifting bodies, delta wings, and a conical wing/body combination. Part 1 contains the discussion of problem development and results of the study. Part 2 contains flow charts, subroutine descriptions, and a listing of the computer program.

Gunness, R. C., Jr.↗
NASA NTRS1993

Prediction of forces and moments for hypersonic flight vehicle control effectors

This research project includes three distinct phases. For completeness, all three phases of the work are briefly described in this report. The goal was to develop methods of predicting flight control forces and moments for hypersonic vehicles which could be used in a preliminary design environment. The first phase included a preliminary assessment of subsonic/supersonic panel methods and hypersonic local flow inclination methods for such predictions. While these findings clearly indicated the usefulness of such methods for conceptual design activities, deficiencies exist in some areas. Thus, a second phase of research was conducted in which a better understanding was sought for the reasons behind the successes and failures of the methods considered, particularly for the cases at hypersonic Mach numbers. This second phase involved using computational fluid dynamics methods to examine the flow fields in detail. Through these detailed predictions, the deficiencies in the simple surface inclination methods were determined. In the third phase of this work, an improvement to the surface inclination methods was developed. This used a novel method for including viscous effects by modifying the geometry to include the viscous/shock layer.

Maughmer, Mark D.↗
DOE OSTI2014

SU-E-T-287: Robustness Study of Passive-Scattering Proton Therapy in Lung: Is Range and Setup Uncertainty Calculation On the Initial CT Enough to Predict the Plan Robustness?

Purpose: Plan robustness of the passive-scattering proton therapy treatment of lung tumors has been studied previously using combined uncertainties of 3.5% in CT number and 3 mm geometric shifts. In this study, we investigate whether this method is sufficient to predict proton plan robustness by comparing to plans performed on weekly verification CT scans. Methods: Ten lung cancer patients treated with passive-scattering proton therapy were randomly selected. All plans were prescribed 6660cGy in 37 fractions. Each initial plan was calculated using +/− 3.5% range and +/− 0.3cm setup uncertainty in x, y and z directions in Eclipse TPS(Method-A). Throughout the treatment course, patients received weekly verification CT scans to assess the daily treatment variation(Method-B). After contours and imaging registrations are verified by the physician, the initial plan with the same beamline and compensator was mapped into the verification CT. Dose volume histograms (DVH) were evaluated for robustness study. Results: Differences are observed between method A and B in terms of iCTV coverage and lung dose. Method-A shows all the iCTV D95 are within +/− 1% difference, while 20% of cases fall outside +/−1% range in Method-B. In the worst case scenario(WCS), the iCTV D95 is reduced by 2.5%. All lung V5 and V20 are within +/−5% in Method-A while 15% of V5 and 10% of V20 fall outside of +/−5% in Method-B. In the WCS, Lung V5 increased by 15% and V20 increased by 9%. Method A and B show good agreement with regard to cord maximum and Esophagus mean dose. Conclusion: This study suggests that using range and setup uncertainty calculation (+/−3.5% and +/−3mm) may not be sufficient to predict the WCS. In the absence of regular verification scans, expanding the conventional uncertainty parameters(e.g., to +/−3.5% and +/−4mm) may be needed to better reflect plan actual robustness.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2014

Selection of Thermal Worst-Case Orbits via Modified Efficient Global Optimization

Efficient Global Optimization (EGO) was used to select orbits with worst-case hot and cold thermal environments for the Stratospheric Aerosol and Gas Experiment (SAGE) III. The SAGE III system thermal model changed substantially since the previous selection of worst-case orbits (which did not use the EGO method), so the selections were revised to ensure the worst cases are being captured. The EGO method consists of first conducting an initial set of parametric runs, generated with a space-filling Design of Experiments (DoE) method, then fitting a surrogate model to the data and searching for points of maximum Expected Improvement (EI) to conduct additional runs. The general EGO method was modified by using a multi-start optimizer to identify multiple new test points at each iteration. This modification facilitates parallel computing and decreases the burden of user interaction when the optimizer code is not integrated with the model. Thermal worst-case orbits for SAGE III were successfully identified and shown by direct comparison to be more severe than those identified in the previous selection. The EGO method is a useful tool for this application and can result in computational savings if the initial Design of Experiments (DoE) is selected appropriately.

Moeller, Timothy M.↗
DOE OSTI2015

Modeling of electrodes and implantable pulse generator cases for the analysis of implant tip heating under MR imaging

Purpose: The authors’ purpose is to model the case of an implantable pulse generator (IPG) and the electrode of an active implantable medical device using lumped circuit elements in order to analyze their effect on radio frequency induced tissue heating problem during a magnetic resonance imaging (MRI) examination. Methods: In this study, IPG case and electrode are modeled with a voltage source and impedance. Values of these parameters are found using the modified transmission line method (MoTLiM) and the method of moments (MoM) simulations. Once the parameter values of an electrode/IPG case model are determined, they can be connected to any lead, and tip heating can be analyzed. To validate these models, both MoM simulations and MR experiments were used. The induced currents on the leads with the IPG case or electrode connections were solved using the proposed models and the MoTLiM. These results were compared with the MoM simulations. In addition, an electrode was connected to a lead via an inductor. The dissipated power on the electrode was calculated using the MoTLiM by changing the inductance and the results were compared with the specific absorption rate results that were obtained using MoM. Then, MRI experiments were conducted to test the IPG case and the electrode models. To test the IPG case, a bare lead was connected to the case and placed inside a uniform phantom. During a MRI scan, the temperature rise at the lead was measured by changing the lead length. The power at the lead tip for the same scenario was also calculated using the IPG case model and MoTLiM. Then, an electrode was connected to a lead via an inductor and placed inside a uniform phantom. During a MRI scan, the temperature rise at the electrode was measured by changing the inductance and compared with the dissipated power on the electrode resistance. Results: The induced currents on leads with the IPG case or electrode connection were solved for using the combination of the MoTLiM and the proposed lumped circuit models. These results were compared with those from the MoM simulations. The mean square error was less than 9%. During the MRI experiments, when the IPG case was introduced, the resonance lengths were calculated to have an error less than 13%. Also the change in tip temperature rise at resonance lengths was predicted with less than 4% error. For the electrode experiments, the value of the matching impedance was predicted with an error less than 1%. Conclusions: Electrical models for the IPG case and electrode are suggested, and the method is proposed to determine the parameter values. The concept of matching of the electrode to the lead is clarified using the defined electrode impedance and the lead Thevenin impedance. The effect of the IPG case and electrode on tip heating can be predicted using the proposed theory. With these models, understanding the tissue heating due to the implants becomes easier. Also, these models are beneficial for implant safety testers and designers. Using these models, worst case conditions can be determined and the corresponding implant test experiments can be planned.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
NASA NTRSDate not supplied

Thermal Desktop Modeling of 2016 CRYOTE-2 Tank Chill and Fill Testing

The storing and transfer of cryogenic propellants is an enabling technology for NASA and industry as civilization moves to expand future missions into low Earth orbit and beyond. Several ground propellant transfer tests have been conducted in past decades examining various tank chilldown and fill methods. Creating accurate models using these historical datasets is a vital step toward developing appropriate modeling tools to form pre-test predictions for subsequent ground and flight propellant transfers. This paper presents model validation of Thermal Desktop using data from the 2016 CRYOTE-2 liquid nitrogen transfer experiments whose purpose was to demonstrate the chill and fill process in a spherical receiver tank. Tank pressure, fill level, and wall temperature were all modeled and compared with 8 test cases using two modeling methods, Mass Controlled, and Pressure Controlled. This test series is the hardest Thermal Desktop tank chill and fill validation case to-date, yet the model was able to accurately predict each of these metrics for the 2016 tests within 28%, 10%, 20% respectively, for pressure, fill level, and wall temperature using the Mass Controlled model, and 29%, 79%, and 12%, respectively for the Pressure Controlled model.

Cryogenic Tank Chilldown↗
DOE OSTI2019

Comparison of MPC Formulations for Building Control under Commercial Time-of-Use Tariffs

© 2019 IEEE. Most medium and large commercial buildings in the U.S. are subject to complex electricity tariffs that combine both Time-of-Use (TOU) energy and demand charges. This study analyses the performances of different economic Model Predictive Control (MPC) formulations, from the standpoints of monthly bill reduction, load shifting, and peak demand reduction. Simulations are performed on many simplified commercial building models, with multiple TOU demand charges, and under various summer conditions. Results show that compared to energy-only MPC, the traditional method for dealing with demand charges significantly reduces peak demand and owner bill, however, highlight a lack of load shifting capability. A proposed incremental approach is presented, which better balances the bill components in the objective function. In the case study presented, this method can improve monthly bill savings and increase load shifting during demand response events, while keeping a similarly low peak demand, compared to traditional MPC methods taking into account demand charges.

Cutsem, Olivier Van↗
NASA NTRS1985

Simplified Worst-Case Analysis of Complex Systems

Statistical method avoids excessive computer time. Technique involves simplified Monte Carlo simulation of system with randomly chosen parameters and comparison of tolerance extremes of several of worst-case situations found. Resulting combination of tolerance extremes then used in detailed analysis - one that makes use of full complex nonlinear model capable of accurate simulations.

Pond, C. L.↗
DOE OSTI2014

Orbital-free density functional theory implementation with the projector augmented-wave method

We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector augmented-wave method (PAW) in combination with real-space methods, we overcome some obstacles faced by other available implementation schemes. Specifically, the advantages of using the PAW method are twofold. First, PAW reproduces all-electron values offering freedom in adjusting the convergence parameters and the atomic setups allow tuning the numerical accuracy per element. Second, PAW can provide a solution to some of the convergence problems exhibited in other OFDFT implementations based on Kohn-Sham (KS) codes. Using PAW and real-space methods, our orbital-free results agree with the reference all-electron values with a mean absolute error of 10 meV and the number of iterations required by the self-consistent cycle is comparable to the KS method. The comparison of all-electron and pseudopotential bulk modulus and lattice constant reveal an enormous difference, demonstrating that in order to assess the performance of OFDFT functionals it is necessary to use implementations that obtain all-electron values. The proposed combination of methods is the most promising route currently available. We finally show that a parametrized kinetic energy functional can give lattice constants and bulk moduli comparable in accuracy to those obtained by the KS PBE method, exemplified with the case of diamond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗