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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

Nuclei with Up to $$\varvec{A=6}$$ Nucleons with Artificial Neural Network Wave Functions

The ground-breaking works of Weinberg have opened the way to calculations of atomic nuclei that are based on systematically improvable Hamiltonians. Solving the associated many-body Schrödinger equation involves non-trivial difficulties, due to the non-perturbative nature and strong spin-isospin dependence of nuclear interactions. Artificial neural networks have proven to be able to compactly represent the wave functions of nuclei with up to $A=4$ nucleons. In this work, we extend this approach to $^6$Li and $^6$He nuclei, using as input a leading-order pionless effective field theory Hamiltonian. We successfully benchmark their binding energies, point-nucleon densities, and radii with the highly-accurate hyperspherical harmonics method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Ab Initio Computation of the Longitudinal Response Function in 40 Ca

In this work, we present a consistent ab initio computation of the longitudinal response function RL in 40 Ca using the coupled-cluster and Lorentz integral transform methods starting from chiral nucleon-nucleon and three-nucleon interactions. We validate our approach by comparing our results for R L in 4 He and the Coulomb sum rule in 40 Ca against experimental data and other calculations. For R L in 40 Ca we obtain a very good agreement with experiment in the quasielastic peak up to intermediate momentum transfers, and we find that final state interactions are essential for an accurate description of the data. This work presents a milestone towards ab initio computations of neutrino-nucleus cross sections relevant for experimental long-baseline neutrino programs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

The partial reduction of clean and doped alpha-Fe2O3(0001) from first principles

Fe surfaces have a wide range of applications due to the ability of Fe to be present in a number of different oxidation states, which can be further influenced by the presence of dopants that change the energetic and electronic surface properties. Thus, having an understanding of the elementary reduction processes of clean Fe oxide surfaces, and how dopants affect the energetics and electronics of such processes, is crucial to the science-guided design and optimization of said surfaces. In this work, we use density functional theory (DFT) to investigate the partial reduction of a-Fe2O3(0001) in the absence and presence of Pd and Pt dopants. In order to account for the strong on-site Coulombic interactions present in transition metal oxides, we used both the DFT?+?U method and 2006 Heyd-Scuseria-Ernzerhof functional and compare the results obtained from the different methods. We find that oxygen vacancies created in the clean a-Fe2O3(0001) surface prefer to diffuse into a subsurface layer, with the charge left behind from the first surface oxygen vacancy distributing between all of the near surface Fe atoms. The addition of Pd or Pt to the a-Fe2O3(0001) surface significantly decreases the energy required to create the first surface oxygen vacancy, suggesting the dopants intrinsically promote the reduction of a-Fe2O3(0001). Additionally, the presence of the dopants caused the charge left behind by the creation of the first surface oxygen vacancy to be localized on the dopant itself as well as the highest Fe atom. Overall, this work provides insight into the elementary energetic and electronic properties of the fully oxidized and partially reduced a-Fe2O3(0001) surface in the absence and presence of Pd and Pt dopants, which has potential implications for the design and optimization of doped Fe oxide surfaces.

Hensley, Alyssa↗

Uncertainty reduction in residual stress measurements by an optimised inverse solution using nonconsecutive polynomials

Many destructive methods for measuring residual stresses such as the slitting method require an inverse analysis to solve the problem. The accuracy of the result as well as an uncertainty component (the model uncertainty) depends on the basis functions used in the inverse solution. The use of a series expansion as the basis functions for the inverse solution was analysed in a previous work for the particular case where functions orders grew consecutively. The present work presents a new estimation of the model uncertainty and a new improved methodology to select the final basis functions for the case where the basis is composed of polynomials. Including nonconsecutive polynomial orders in the basis generates a larger space of possible solutions to be evaluated and allows the possibility to include higher-order polynomials. The paper includes a comparison with two other inverse analyses methodologies applied to synthetically generated data. With the new methodology, the final error is reduced and the uncertainty estimation improved.

36 MATERIALS SCIENCE↗

Long-range dispersion-corrected density functional for noncovalent interactions

Noncovalent interactions are important in determining structures and properties of molecular complexes and biological molecules, and for understanding adsorption processes in chemistry and biological science, and are still challenging to conventional density functional theories. In this work, the recently developed Tao-Mo (TM) meta-GGA (generalized gradient approximation) functional is combined with the D3 scheme of long-range van der Waals (vdW) interaction correction and the parameters of damping function are optimized with the S66[Formula: see text]×[Formula: see text]8 set. The resulting TM-D3 method is applied to the medium-sized molecular set S22 and large size molecular complexes set L7 to calculate intramolecular interaction energies. The TM-D3 method produces the best accuracy for the S22 set with a MAE of 0.2 kcal/mol, improving upon the PBE-D3 (MAE[Formula: see text]=[Formula: see text]0.5 kcal/mol), PBE0-D3 (MAE[Formula: see text]=[Formula: see text]0.5 kcal/mol), TPSS-D3 (MAE[Formula: see text]=[Formula: see text]0.4 kcal/mol), M06L (MAE[Formula: see text]=[Formula: see text]0.8 kcal/mol), and SCAN-D3 (MAE[Formula: see text]=[Formula: see text]0.4 kcal/mol) methods. For the large size set L7, the TM-D3 (MAE[Formula: see text]=[Formula: see text]2.1 kcal/mol) also performs better than the PBE-D3 (MAE[Formula: see text]=[Formula: see text]2.6 kcal/mol), SCAN-D3 (2.5 kcal/mol) and M06L (3.0 kcal/mol), but not accurate than the PBE0-D3 (MAE[Formula: see text]=[Formula: see text]0.8 kcal/mol) and TPSS-D3 (MAE[Formula: see text]=[Formula: see text]1.1 kcal/mol). However, overall, the TM-D3 method performs very well with an error of 2.7% of mean binding of the S22 set and an error of 12.6% of the mean binding of the L7 set for the two typical and important medium and large size molecular complex sets. The success of the dispersion-corrected TM functional benefits from the ability of the plain TM functional to capture the short-range vdW interaction or extend the short-range interaction to the middle range, and the right coupling between the TM and the long-range vdW correction D3 scheme, leading to the improved description of noncovalent interactions.

Physics↗

Study to define an approach for developing a computer-based system capable of automatic, unattended assembly/disassembly of spacecraft, phase 1

The initial set of requirements for additional studies necessary to implement a space-borne, computer-based work system capable of achieving assembly, disassembly, repair, or maintenance in space were developed. The specific functions required of a work system to perform repair and maintenance were discussed. Tasks and relevant technologies were identified and delineated. The interaction of spacecraft design and technology options, including a consideration of the strategic issues of repair versus retrieval-replacement or destruction by removal were considered along with the design tradeoffs for accomplishing each of the options. A concept system design and its accompanying experiment or test plan were discussed.

Nevins, J. L.↗

Surface Corrected Lunar MTF Measurements in MODIS and VIIRS Using the SP Model

Lunar observations have been used for sensor performance assessments for a number of Earth-observing instruments, including the Moderate Resolution Imaging Spectroradiometer (MODIS) on board Terra and Aqua and the Visible Infrared Imaging Radiometer Suite (VIIRS) on board Suomi-NPP (SNPP) and NOAA-20 (N20). While the primary purpose of lunar observations in MODIS and VIIRS is radiometric calibration, these observations have been leveraged for other sensor performance assessments such as spatial registration and deriving the modulation transfer function (MTF). In this work, we will derive the lunar MTF using a knife edge approach similar to previous work. However, to further isolate the edge of the lunar disk when deriving the edge spread function (ESF), we will apply a lunar surface variation correction using a model based on data obtained by the Spectral Profiler (SP) on board the SELENE spacecraft. This model was provided to us by AIST in Japan. To align the measured and modeled data, we developed techniques for projecting the measured lunar surface pixels onto the radiance maps produced by the SP model. We correct the lunar surface variation while preserving the signal of the lunar disk edge in the ESF, and then calculate the MTF results using standard techniques. These results are in good agreement with previously published results from both Moon-based observations in MODIS and VIIRS and from the spectroradiometric calibration assembly (SRCA) on MODIS. With the exception of MODIS bands 1 and 2, the MTF is stable on orbit for the reflective bands in both instruments.

MODIS↗

Untangling Sources of Error in the Density-Functional Many-Body Expansion

The many-body expansion provides a framework for data-driven applications of electronic structure theory, including parametrization of classical force fields and machine learning. In this article, we demonstrate that its use significantly amplifies quadrature grid errors when modern density-functional approximations are employed. Standard grids that work well in conventional density-functional calculations result in runaway error accumulation when used with the many-body expansion. At the same time, delocalization error is also exacerbated, leading to exaggerated estimates of nonadditive n-body interactions. This is illustrated for anion–water clusters using the SCAN, r2SCAN, ωB97X-V and ωB97M-V functionals. By employing dense quadrature grids, the inherent self-interaction error is exposed, which can then be mitigated using a variety of other strategies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Approximating and incorporating model uncertainty in an inversion for seismic source functions: Preliminary results

We present preliminary work on propagating model uncertainty into the estimation of the time domain source time functions of the seismic source. Our method is based on an estimated model covariance function, which we estimate from the data. The model covariance function is then used to construct a suite of surrogate Greens functions which we use in a Monte Carlo type inversion scheme. The result is a probability density function of the six independent source time functions, each of which corresponds to an individual component of the seismic moment tensor. We compare the results of our method with those obtained using a computationally expensive finite difference Monte Carlo method and find that our new method produces results that are deficient in low frequencies. The advantage of our new method, which we term the Karhunen-Loeve Monte Carlo (KLMC) method, is that is several orders of magnitude faster than our current method, which uses a finite difference scheme to produce the suite of forward models.

42 ENGINEERING↗

Proceedings and findings of the 1976 Workshop on Ride Quality

The workshop was organized around the study of the three basic transfer functions required to evaluate and/or predict passenger acceptance of transportation systems: These are the vehicle, passenger, and value transfer functions. For the purpose of establishing working groups corresponding to the basic transfer functions, it was decided to split the vehicle transfer function into two distinct groups studying surface vehicles and air/marine vehicles, respectively.

Kuhlthau, A. R.↗

Design of a structural and functional hierarchy for planning and control of telerobotic systems

Hierarchical structures offer numerous advantages over conventional structures for the control of telerobotic systems. A hierarchically organized system can be controlled via undetailed task assignments and can easily adapt to changing circumstances. The distributed and modular structure of these systems also enables fast response needed in most telerobotic applications. On the other hand, most of the hierarchical structures proposed in the literature are based on functional properties of a system. These structures work best for a few given functions of a large class of systems. In telerobotic applications, all functions of a single system needed to be explored. This approach requires a hierarchical organization based on physical properties of a system and such a hierarchical organization is introduced. The decomposition, organization, and control of the hierarchical structure are considered, and a system with two robot arms and a camera is presented.

Acar, Levent↗

The geography and human cultural resources working group of the EROS program

The functions, activities, and objectives of the Geography and Human-Cultural Resources Working Group of the EROS program are outlined. The Group's primary function is to coordinate remote sensing experiments of physical scientists and the needs of socioeconomic and culturally orientated planners, policy makers, administrators, and other user groups. Other functions of the Group include land use analysis, resource mapping, and development of an operational automatic information system receptive to land use and environmental data.

Gerlach, A. C.↗

Structural Reliability Analysis and Optimization: Use of Approximations

This report is intended for the demonstration of function approximation concepts and their applicability in reliability analysis and design. Particularly, approximations in the calculation of the safety index, failure probability and structural optimization (modification of design variables) are developed. With this scope in mind, extensive details on probability theory are avoided. Definitions relevant to the stated objectives have been taken from standard text books. The idea of function approximations is to minimize the repetitive use of computationally intensive calculations by replacing them with simpler closed-form equations, which could be nonlinear. Typically, the approximations provide good accuracy around the points where they are constructed, and they need to be periodically updated to extend their utility. There are approximations in calculating the failure probability of a limit state function. The first one, which is most commonly discussed, is how the limit state is approximated at the design point. Most of the time this could be a first-order Taylor series expansion, also known as the First Order Reliability Method (FORM), or a second-order Taylor series expansion (paraboloid), also known as the Second Order Reliability Method (SORM). From the computational procedure point of view, this step comes after the design point identification; however, the order of approximation for the probability of failure calculation is discussed first, and it is denoted by either FORM or SORM. The other approximation of interest is how the design point, or the most probable failure point (MPP), is identified. For iteratively finding this point, again the limit state is approximated. The accuracy and efficiency of the approximations make the search process quite practical for analysis intensive approaches such as the finite element methods; therefore, the crux of this research is to develop excellent approximations for MPP identification and also different approximations including the higher-order reliability methods (HORM) for representing the failure surface. This report is divided into several parts to emphasize different segments of the structural reliability analysis and design. Broadly, it consists of mathematical foundations, methods and applications. Chapter I discusses the fundamental definitions of the probability theory, which are mostly available in standard text books. Probability density function descriptions relevant to this work are addressed. In Chapter 2, the concept and utility of function approximation are discussed for a general application in engineering analysis. Various forms of function representations and the latest developments in nonlinear adaptive approximations are presented with comparison studies. Research work accomplished in reliability analysis is presented in Chapter 3. First, the definition of safety index and most probable point of failure are introduced. Efficient ways of computing the safety index with a fewer number of iterations is emphasized. In chapter 4, the probability of failure prediction is presented using first-order, second-order and higher-order methods. System reliability methods are discussed in chapter 5. Chapter 6 presents optimization techniques for the modification and redistribution of structural sizes for improving the structural reliability. The report also contains several appendices on probability parameters.

Grandhi, Ramana V.↗

Three-dimensional electronic scaffolds for monitoring and regulation of multifunctional hybrid tissues

Recently, the integration of electronic elements with cellular scaffolds has brought forth the ability to monitor and control tissue function actively by using flexible free-standing two-dimensional (2D) systems. Capabilities for electrically probing complex, physicochemical and biological three-dimensional (3D) microenvironments demand, however, 3D electronic scaffolds with well-controlled geometries and functional-component distributions. This work presents the development of flexible 3D electronic scaffolds with precisely defined dimensions and microelectrode configurations formed using a process that relies on geometric transformation of 2D precursors by compressive buckling. It demonstrates a capability to fabricate these constructs in diverse 3D architectures and/or electrode distributions aimed at achieving an enhanced level of control and regulation of tissue function relatively to that of other approaches. In addition, this work presents the integration of these 3D electronic scaffolds within engineered 3D cardiac tissues, for monitoring of tissue function, controlling tissue contraction through electrical stimulation, and initiating on-demand, local release of drugs, each through well-defined volumetric spaces. These ideas provide opportunities in fields ranging from in vitro drug development to in vivo tissue repair and many others.

3D electronic scaffolds↗

Synthesis and characterization of low-dimensional N-heterocyclic carbene lattices

The covalent interaction of N-heterocyclic carbenes (NHCs) with transition metal atoms gives rise to distinctive frontier molecular orbitals (FMOs). These emergent electronic states have spurred the widespread adoption of NHC ligands in chemical catalysis and functional materials. Although formation of carbene-metal complexes in self-assembled monolayers on surfaces has been explored, design and electronic structure characterization of extended low-dimensional NHC-metal lattices remains elusive. Here, in this work, we demonstrate a modular approach to engineering one-dimensional (1D) metal-organic chains and two-dimensional (2D) Kagome lattices using the FMOs of NHC–Au–NHC junctions to create low-dimensional molecular networks exhibiting intrinsic metallicity. Scanning tunneling spectroscopy and first-principles density functional theory reveal the contribution of C–Au–C π-bonding states to dispersive bands that imbue 1D- and 2D-NHC lattices with exceptionally small work functions.

Qie, Boyu↗

Neural-network analysis of Parton Distribution Functions from Ioffe-time pseudodistributions

In this work, we extract two nonsinglet nucleon Parton Distribution Functions from lattice QCD data for reduced Ioffe-time pseudodistributions. We perform such analysis within the NNPDF framework, considering data coming from different lattice ensembles and dis- cussing in detail the treatment of the different source of systematics involved in the fit. We introduce a recipe for taking care of systematics and use it to perform our extraction of light-cone PDFs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗