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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

TH-CD-BRA-03: Direct Measurement of Magnetic Field Correction Factors, KQB, for Application in Future Codes of Practice for Reference Dosimetry

Purpose: With an MR-linac, radiation is delivered in the presence of a magnetic field. Modifications in the codes of practice (CoPs) for reference dosimetry are required to incorporate the effect of the magnetic field. Methods: In most CoPs the absorbed dose is determined using the well-known kQ formalism as the product of the calibration coefficient, the corrected electrometer reading and kQ, to account for the difference in beam quality. To keep a similar formalism a single correction factor is introduced which replaces kQ, and which corrects for beam quality and B-field, kQ,B. In this study we propose a method to determine kQ,B under reference conditions in the MRLinac without using a primary standard, as the product of:- the ratio between detector readings without and with B-field (kB),- the ratio between doses in the point of measurement with and without B-field (rho),- kQ in the absence of the B-field in the MRLinac beam (kQmrl0,Q0),The ratio of the readings, which covers the change in detector reading due to the different electron trajectories in the detector, was measured with a waterproof ionization chamber (IBA-FC65g) in a water phantom in the MRLinac without and with B-field. The change in dose-to-water in the point of measurement due to the B-field was determined with a Monte Carlo based TPS. Results: For the presented approach, the measured ratio of readings is 0.956, the calculated ratio of doses in the point of measurement is 0.995. Based on TPR20,10 measurements kQ was calculated as 0.989 using NCS-18. This yields a value of 0.9408 for kQ,B. Conclusion: The presented approach to determine kQ,B agrees with a method based on primary standards within 0.4% with an uncertainty of 1% (1 std.uncert). It differs from a similar approach using a PMMA-phantom and an NE2571 chamber with 1.3%.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Auxiliary matrix formalism for interaction representation transformations, optimal control, and spin relaxation theories

Auxiliary matrix exponential method is used to derive simple and numerically efficient general expressions for the following, historically rather cumbersome, and hard to compute, theoretical methods: (1) average Hamiltonian theory following interaction representation transformations; (2) Bloch-Redfield-Wangsness theory of nuclear and electron relaxation; (3) gradient ascent pulse engineering version of quantum optimal control theory. In the context of spin dynamics, the auxiliary matrix exponential method is more efficient than methods based on matrix factorizations and also exhibits more favourable complexity scaling with the dimension of the Hamiltonian matrix.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1972

Eigenvalues of singular differential operators by finite difference methods. I.

Approximation of the eigenvalues of certain self-adjoint operators defined by a formal differential operator in a Hilbert space. In general, two problems are studied. The first is the problem of defining a suitable Hilbert space operator that has eigenvalues. The second problem concerns the finite difference operators to be used.

Baxley, J. V.↗
NASA NTRS1979

An 'adding' algorithm for the Markov chain formalism for radiation transfer

An adding algorithm is presented, that extends the Markov chain method and considers a preceding calculation as a single state of a new Markov chain. This method takes advantage of the description of the radiation transport as a stochastic process. Successive application of this procedure makes calculation possible for any optical depth without increasing the size of the linear system used. It is determined that the time required for the algorithm is comparable to that for a doubling calculation for homogeneous atmospheres. For an inhomogeneous atmosphere the new method is considerably faster than the standard adding routine. It is concluded that the algorithm is efficient, accurate, and suitable for smaller computers in calculating the diffuse intensity scattered by an inhomogeneous planetary atmosphere.

Esposito, L. W.↗
NASA NTRS1985

Optimization methods applied to the aerodynamic design of helicopter rotor blades

This paper describes a formal optimization procedure for helicopter rotor blade designs which minimizes hover horsepower while assuring satisfactory forward flight performance. The approach is to couple hover and forward flight analysis programs with a general purpose optimization procedure. The resulting optimization system provides a systematic evaluation of the rotor blade design variables and their interaction, thus reducing the time and cost of designing advanced rotor blades. The paper discusses the basis for and details of the overall procedure, describes the generation of advanced blade designs for representative Army helicopters, and compares designs and design effort with those from the conventional approach which is based on parametric studies and extensive cross-plots.

Walsh, J. L.↗
NASA NTRS1985

Projection and quasi-projection operators for electron impact resonances on many-electron atomic targets

A framework is established for deriving true projection operators in electron resonance calculations involving many electron targets (ions and atoms). The analytical approach is based on Feshbach's formalism the true and quasi-projection operators (QPO) one-electron systems. In the case of QPOs, the formalism is explicitly generalized to treat autoionization states lying in the region of inelastic scattering. In order to illustrate the analytical method, a recent calculation of the lowest 2P0 resonance in He is described. The application of the modified Feshbach formalism to calculation of nonresonant phase shifts in many electron systems is also discussed.

Temkin, A.↗
NASA NTRSDate not supplied

Guiding Integration of Formal Verification in Assurance Cases

Assurance cases are being increasingly acknowledged as away to build trust in complex systems with autonomous capabilities. An assurance case is a comprehensive, defensible, and valid justification that a system will function as intended for a specific mission and operating environment. Formal verification is often reserved for the most critical components of such systems. However, formal verification tools are often complex, and their usage is subject to many constraints and contextual dependencies. This can raise challenges both for performing the verification as well as reflecting the verification results appropriately in the assurance case, especially for non-expert users of the verification tool. To address these challenges, we present a tool-supported methodology for integrating formal verification results in an assurance case by capturing key verification method information in a rigorously constructed assurance case. In particular, we capture the tool specification in terms of its inputs, outputs, and assurance constraints as assumptions over inputs and guarantees provided over its outputs. The tool specification is parametrized over the inputs and outputs to both guide the intended application of the tool, as well as to check that the tool has been applied following the stated assumptions and that the guarantees hold. We define a generic tool assurance argument pattern that enables integration of the verification results in the assurance case by allowing custom refinement and automated instantiation for each tool use. We demonstrate our methodology on two formal verification tools and their applications to the verification of neural network properties for the aircraft domain.

Assurance Cases↗
DOE OSTI2023

Four‐Electron Oxidative Addition of an N=N Double Bond at a Chromium Metallocyclopropene**

Abstract This report describes the synthesis of a pseudo‐tetrahedral chromium alkyne complex supported by a bidentate phosphinimide ligand and its reactivity with an azobenzene derivative. Characterization of the former by structural and computational methods reveals an unprecedented extent of alkyne activation by a formal chromium(II) center, suggesting that this complex is best described as a chromium(IV)‐metallocyclopropene. Exposure of this compound to 4,4′‐difluoroazobenzene results in the formation of a chromium(VI) diimido complex, which constitutes a rare 4‐electron oxidative addition of an N=N double bond. The isolation of a chromium(IV)‐hydrazido intermediate enabled mechanistic investigations of this challenging bond cleavage process. This work substantiates the notion that terminal phosphinimide ligands can engender first‐row transition metal ions with exceptional reactivity.

Chemistry↗
DOE OSTI2020

Optimized recursion relation for the computation of partition functions in the superconfiguration approach

Partition functions of a canonical ensemble of non-interacting bound electrons are a key ingredient of the super-transition-array approach to the computation of radiative opacity. A few years ago, we published a robust and stable recursion relation for the calculation of such partition functions. In this work, we propose an optimization of the latter method and explain how to implement it in practice. The formalism relies on the evaluation of elementary symmetric polynomials, which opens the way to further improvements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Validation of semi-analytical, semi-empirical covariance matrices for two-point correlation function for early DESI data

ABSTRACT We present an extended validation of semi-analytical, semi-empirical covariance matrices for the two-point correlation function (2PCF) on simulated catalogs representative of luminous red galaxies (LRGs) data collected during the initial 2 months of operations of the Stage-IV ground-based Dark Energy Spectroscopic Instrument (DESI). We run the pipeline on multiple effective Zel’dovich (EZ) mock galaxy catalogs with the corresponding cuts applied and compare the results with the mock sample covariance to assess the accuracy and its fluctuations. We propose an extension of the previously developed formalism for catalogs processed with standard reconstruction algorithms. We consider methods for comparing covariance matrices in detail, highlighting their interpretation and statistical properties caused by sample variance, in particular, non-trivial expectation values of certain metrics even when the external covariance estimate is perfect. With improved mocks and validation techniques, we confirm a good agreement between our predictions and sample covariance. This allows one to generate covariance matrices for comparable data sets without the need to create numerous mock galaxy catalogs with matching clustering, only requiring 2PCF measurements from the data itself. The code used in this paper is publicly available at https://github.com/oliverphilcox/RascalC.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

SU-F-BRD-15: Quality Correction Factors in Scanned Or Broad Proton Therapy Beams Are Indistinguishable

Purpose: The IAEA TRS-398 code of practice details the reference conditions for reference dosimetry of proton beams using ionization chambers and the required beam quality correction factors (kQ). Pencil beam scanning (PBS) requires multiple spots to reproduce the reference conditions. The objective is to demonstrate, using Monte Carlo (MC) calculations, that kQ factors for broad beams can be used for scanned beams under the same reference conditions with no significant additional uncertainty. We consider hereafter the general Alfonso formalism (Alfonso et al, 2008) for non-standard beam. Methods: To approach the reference conditions and the associated dose distributions, PBS must combine many pencil beams with range modulation and shaping techniques different than those used in passive systems (broad beams). This might lead to a different energy spectrum at the measurement point. In order to evaluate the impact of these differences on kQ factors, ion chamber responses are computed with MC (Geant4 9.6) in a dedicated scanned pencil beam (Q-pcsr) producing a 10×10cm2 composite field with a flat dose distribution from 10 to 16 cm depth. Ion chamber responses are also computed by MC in a broad beam with quality Q-ds (double scattering). The dose distribution of Q -pcsr matches the dose distribution of Q-ds. k-(Q-pcsr,Q-ds) is computed for a 2×2×0.2cm{sup 3} idealized air cavity and a realistic plane-parallel ion chamber (IC). Results: Under reference conditions, quality correction factors for a scanned composite field versus a broad beam are the same for air cavity dose response, k-(Q-pcsr,Q-ds) =1.001±0.001 and for a Roos IC, k-(Q-pcsr,Q-ds) =0.999±0.005. Conclusion: Quality correction factors for ion chamber response in scanned and broad proton therapy beams are identical under reference conditions within the calculation uncertainties. The results indicate that quality correction factors published in IAEA TRS-398 can be used for scanned beams in the SOBP of a high-energy proton beam. Jefferson Sorriaux is financed by the Walloon Region under the convention 1217662. Jefferson Sorriaux is sponsored by a public-private partnership IBA - Walloon Region.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

The challenges of theory-software translation

Background: Software is now ubiquitous within research. In addition to the general challenges common to all software development projects, research software must also represent, manipulate, and provide data for complex theoretical constructs. Ensuring this process of theory-software translation is robust is essential to maintaining the integrity of the science resulting from it, and yet there has been little formal recognition or exploration of the challenges associated with it. Methods: We thematically analyse the outputs of the discussion sessions at the Theory-Software Translation Workshop 2019, where academic researchers and research software engineers from a variety of domains, and with particular expertise in high performance computing, explored the process of translating between scientific theory and software. Results: We identify a wide range of challenges to implementing scientific theory in research software and using the resulting data and models for the advancement of knowledge. We categorise these within the emergent themes of design, infrastructure, and culture, and map them to associated research questions. Conclusions: Systematically investigating how software is constructed and its outputs used within science has the potential to improve the robustness of research software and accelerate progress in its development. We propose that this issue be examined within a new research area of theory-software translation, which would aim to significantly advance both knowledge and scientific practice.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

On the connection between least squares, regularization, and classical shadows

Classical shadows (CS) offer a resource-efficient means to estimate quantum observables, circumventing the need for exhaustive state tomography. Here, we clarify and explore the connection between CS techniques and least squares (LS) and regularized least squares (RLS) methods commonly used in machine learning and data analysis. By formal identification of LS and RLS ``shadows'' completely analogous to those in CS---namely, point estimators calculated from the empirical frequencies of single measurements---we show that both RLS and CS can be viewed as regularizers for the underdetermined regime, replacing the pseudoinverse with invertible alternatives. Through numerical simulations, we evaluate RLS and CS from three distinct angles: the tradeoff in bias and variance, mismatch between the expected and actual measurement distributions, and the interplay between the number of measurements and number of shots per measurement. Compared to CS, RLS attains lower variance at the expense of bias, is robust to distribution mismatch, and is more sensitive to the number of shots for a fixed number of state copies---differences that can be understood from the distinct approaches taken to regularization. Conceptually, our integration of LS, RLS, and CS under a unifying ``shadow'' umbrella aids in advancing the overall picture of CS techniques, while practically our results highlight the tradeoffs intrinsic to these measurement approaches, illuminating the circumstances under which either RLS or CS would be preferred, such as unverified randomness for the former or unbiased estimation for the latter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1977

Departures of the electron energy distribution from a Maxwellian in hydrogen. I - Formulation and solution of the electron kinetic equation. II - Consequences

The problem of calculating the steady-state free-electron energy distribution in a hydrogen gas is considered in order to study departures of that distribution from a Maxwellian at sufficiently low degrees of ionization. A model kinetic equation is formulated and solved analytically for the one-particle electron distribution function in a steady-state partially ionized hydrogen gas, and it is shown that the formal solution can be accurately approximated by using the WKB method. The solutions obtained indicate that the high-energy tail of the distribution is susceptible to distortion by imbalanced inelastic collisions for ionization fractions not exceeding about 0.1 and that such departures from a Maxwellian can lead to significant changes in the collisional excitation and ionization rates of ground-state hydrogen atoms. Expressions for the electron-hydrogen collision rates are derived which explicitly display their dependence on the hydrogen departure coefficients. The results are applied in order to compare self-consistent predictions with those based on the a priori assumption of a Maxwellian distribution for models of the thermal ionization equilibrium of hydrogen in the optically thin limit, spectral-line formation by a gas consisting of two-level atoms, and radiative transfer in finite slabs by a gas of four-level hydrogen atoms.

Shoub, E. C.↗
NASA NTRS1986

Surface infrastructure functions, requirements and subsystems for a manned Mars mission

Planning and development for a permanently manned scientific outpost on Mars requires an in-depth understanding and analysis of the functions the outpost is expected to perform. The optimum configuration that accomplishes these functions then arises during the trade studies process. In a project this complex, it becomes necessary to use a formal methodology to document the design and planning process. The method chosen for this study is called top-down functional decomposition. This method is used to determine the functions that are needed to accomplish the overall mission, then determine what requirements and systems are needed to do each of the functions. This method facilitates automation of the trades and options process. In the example, this was done with an off-the shelf software package called TK! olver. The basic functions that a permanently manned outpost on Mars must accomplish are: (1) Establish the Life Critical Systems; (2) Support Planetary Sciences and Exploration; and (3) Develop and Maintain Long-term Support Functions, including those systems needed towards self-sufficiency. The top-down functional decomposition methology, combined with standard spread sheet software, offers a powerful tool to quickly assess various design trades and analyze options. As the specific subsystems, and the relational rule algorithms are further refined, it will be possible to very accurately determine the implications of continually evolving mission requirements.

Kyle Fairchild↗
NASA NTRS1988

Automatic calibration of space based manipulators and mechanisms

Four tasks in manipulator kinematic calibration are summarized. Calibration of a seven degree of freedom manipulator was simulated. A calibration model is presented that can be applied on a closed-loop robot. It is an expansion of open-loop kinematic calibration algorithms subject to constraints. A closed-loop robot with a five-bar linkage transmission was tested. Results show that the algorithm converges within a few iterations. The concept of model differences is formalized. Differences are categorized as structural and numerical, with emphasis on the structural. The work demonstrates that geometric manipulators can be visualized as points in a vector space with the dimension of the space depending solely on the number and type of manipulator joint. Visualizing parameters in a kinematic model as the coordinates locating the manipulator in vector space enables a standard evaluation of the models. Key results include a derivation of the maximum number of parameters necessary for models, a formal discussion on the inclusion of extra parameters, and a method to predetermine a minimum model structure for a kinematic manipulator. A technique is presented that enables single point sensors to gather sufficient information to complete a calibration.

Everett, Louis J.↗