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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Suppression of non-manifold-like sets in the causal set path integral

While it is possible to build causal sets that approximate spacetime manifolds, most causal sets are not at all manifold-like. Here, we show that a Lorentzian path integral with the Einstein-Hilbert action has a phase in which one large class of non-manifold-like causal sets is strongly suppressed, and suggest a direction for generalization to other classes. While we cannot yet show our argument holds for all non-manifold-like sets, our results make it plausible that the path integral might lead to emergent manifold-like behavior with no need for further conditions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Use of Grid-Forming Medium-Voltage Power Electronics Hub in a Microgrid Setting

This paper presents the application of a new design of a multiport, modular, medium-voltage power electronics hub (M3PE-HUB) in a microgrid setting. The M3PE-HUB system was modeled in a digital real-time simulator (DRTS) and integrated into the Banshee microgrid test system. This paper presents the preliminary DRTS simulation-based results of the M3PE-HUB system connected in a test microgrid system. Verification and validation of the M3PE-HUB architecture and controls in the test microgrid setting are the primary contributions of this work. The results of the operation during the islanding and resynchronization process indicate the feasibility of the proposed architecture in a microgrid setting. This paper also presents results for a system reconfiguration use case where the M3PE-HUB was used to reconfigure the system under a fault condition.

grid forming↗
DOE OSTI2016

Methods to Determine Recommended Feeder-Wide Advanced Inverter Settings for Improving Distribution System Performance

This paper describes methods that a distribution engineer could use to determine advanced inverter settings to improve distribution system performance. These settings are for fixed power factor, volt-var, and volt-watt functionality. Depending on the level of detail that is desired, different methods are proposed to determine single settings applicable for all advanced inverters on a feeder or unique settings for each individual inverter. Seven distinctly different utility distribution feeders are analyzed to simulate the potential benefit in terms of hosting capacity, system losses, and reactive power attained with each method to determine the advanced inverter settings.

14 SOLAR ENERGY↗
DOE OSTI2016

Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory

With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions—noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms—with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methods and systems examined, the most complete basis is Jensen’s pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

SU-F-J-153: ACR MRI Phantom Test On a 1.5T MR-Simulator with Flexible Coils Setting and Performance Comparison to Volumetric Head Coil Setting

Purpose: To accommodate head-and-neck (HN) RT simulation scan with immobilization, sub-optimized flexible radiofrequency coils have to be used on an MR-sim rather than a volumetric head coil for diagnostic radiological (DR) applications. In this study, we present and compare ACR MRI phantom test with flexible coils setting (RT-setting) and volumetric head coil setting (DR-setting). Methods: Two 8-channel array coils were wrapped close to an ACR MRI phantom placed on a flat couch-top in RT-setting for acquisition. ACR MRI phantom tests were conducted 10 times for each setting on a 1.5T MR-sim. Sagittal localizer (TE/TR=20/200ms), axial T1 (TE/TR=20/500ms) and T2 scans (2TEs/TR=20,80/2000ms) were acquired (NEX=1). Acqusition and image analysis were conducted following ACR guidelines. Extra 10 RT-setting acquisitions were obtained by enabling prescan normalization. Results: For RT-setting without prescan normalization, all tests passed the ACR recommended criteria but image intensity uniformity. Geometric accuracy was 147.8±0.3mm and 191.0±0.4mm. Spatial resolution was 0.9mm. Slice thickness was 5.2mm±0.1mm (T1) and 5.1±0.1mm (T2). Slice position accuracy was 1.4±0.6mm, −2.2±0.3mm (T1), and 1.5±0.2mm, −2.2±0.2mm (T2). Image uniformity was 80.6%±2.6% (T1) and 80.2%±3.1% (T2) (criteria: ≥87.5% for 1.5T). Ghosting ratio was 0.0006±0.0004. Low contrast detectability was 30.7±1.7 (T1) and 22.6±3.0 (T2). Image uniformity (91.4%±4.2% and 91.8%±4.3%) and low contrast detectability (36.5±1.4 and 31.6±2.2) of DR-setting were better than RT-setting. Prescan normalization substantially improved image uniformity to 93.4%±0.2% and 93.4%±0.3%, but slightly compromised ghosting (0.0033±0.0004) and spatial resolution (0.9mm or 1.0mm) for RT-setting. Conclusion: Flexible coils setting for HN-RT simulation scan could successfully pass ACR criteria (prescan normalization enabled) and generally achieve comparable performance to volumetric coil setting, although compromise on low contrast detectability was observed probably due to the lower signal-to-noise ratio of the flexible coils. Our results could also serve as a reference baseline of high-field MR-sim QA performance under ACR guideline.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H{sub 2} and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

On the closedness and geometry of tensor network state sets

Tensor network states (TNS) are a powerful approach for the study of strongly correlated quantum matter. The curse of dimensionality is addressed by parametrizing the many-body state in terms of a network of partially contracted tensors. These tensors form a substantially reduced set of effective degrees of freedom. In practical algorithms, functionals like energy expectation values or overlaps are optimized over certain sets of TNS. Concerning algorithmic stability, it is important whether the considered sets are closed because, otherwise, the algorithms may approach a boundary point that is outside the TNS set and tensor elements diverge. Here we discuss the closedness and geometries of TNS sets, and we propose regularizations for optimization problems on non-closed TNS sets. We show that sets of matrix product states (MPS) with open boundary conditions, tree tensor network states, and the multiscale entanglement renormalization ansatz are always closed, whereas sets of translation-invariant MPS with periodic boundary conditions (PBC), heterogeneous MPS with PBC, and projected entangled pair states are generally not closed. The latter is done using explicit examples like the W state, states that we call two-domain states, and fine-grained versions thereof.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

A Ricin Forensic Profiling Approach Based on a Complex Set of Biomarkers

A forensic method for the retrospective determination of preparation methods used for illicit ricin toxin production was developed. The method was based on a complex set of biomarkers, including carbohydrates, fatty acids, seed storage proteins, in combination with data on ricin and Ricinus communis agglutinin. The analyses were performed on samples prepared from four castor bean plant ( Ricinus communis ) cultivars by four different sample preparation methods (PM1 – PM4) ranging from simple disintegration of the castor beans to multi-step preparation methods including different protein precipitation methods. Comprehensive analytical data was collected by use of a range of analytical methods and robust orthogonal partial least squares-discriminant analysis- models (OPLS-DA) were constructed based on the calibration set. By the use of a decision tree and two OPLS-DA models, the sample preparation methods of a test set of ricin preparations were determined. The model statistics of the two models were good and a 100% rate of correct predictions of the test set was achieved.

Fredriksson, Sten-Åke (ORCID:0000000237131990)↗
DOE OSTI2020

Optimal Orbital Selection for Full Configuration Interaction (OptOrbFCI): Pursuing the Basis Set Limit under a Budget

Full configuration interaction (FCI) solvers are limited to small basis sets due to their expensive computational costs. An optimal orbital selection for FCI (OptOrbFCI) is proposed to boost the power of existing FCI solvers to pursue the basis set limit under a computational budget. The optimization problem coincides with that of the complete active space SCF method (CASSCF), while OptOrbFCI is algorithmically quite different. OptOrbFCI effectively finds an optimal rotation matrix via solving a constrained optimization problem directly to compress the orbitals of large basis sets to one with a manageable size, conducts FCI calculations only on rotated orbital sets, and produces a variational ground-state energy and its wave function. Coupled with coordinate descent full configuration interaction (CDFCI), we demonstrate the efficiency and accuracy of the method on the carbon dimer and nitrogen dimer under basis sets up to cc-pV5Z. We also benchmark the binding curve of the nitrogen dimer under the cc-pVQZ basis set with 28 selected orbitals, which provide consistently lower ground-state energies than the FCI results under the cc-pVDZ basis set. Furthermore, the dissociation energy in this case is found to be of higher accuracy.

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

Identifying attributes of CO 2 leakage zones in shallow aquifers using a parametric level set method: Original Research Article: Identifying attributes of CO 2 leakage zones in shallow aquifers using a parametric level set method

Leakage through abandoned wells and geologic faults poses the greatest risk to CO 2 storage permanence. For shallow aquifers, secondary CO 2 plumes emanating from the leak zones may go undetected for a sustained period of time and has the greatest potential to cause large-scale and long-term environmental impacts. Identification of the attributes of leak zones, including their shape, location, and strength, is required for environmental risk assessment. This study applies a parametric level set (PaLS) method to characterize leak zones. Level set methods are appealing for tracking topological changes and recovering unknown shapes of objects. However, level set evolution using the conventional level set methods is computationally challenging. In PaLS, the level set function is approximated by using a weighted sum of basis functions and the level set evolution problem is replaced by an optimization problem. The efficacy of PaLS is demonstrated by reconstructing attributes of a CO 2 leak zone in a carbonate aquifer. Our results show that PaLS is a robust source identification method that can recover the approximate leak zone locations in the presence of measurement errors, model parameter uncertainty, and inaccurate guesses of source flux strengths. Accurate delineation of source geometry is achievable when a relatively dense observation network is used. The PaLS-based, source recovery framework introduced in this work is generic and can be adapted for any reactive transport model by simply switching the pre- and post-processing routines.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Most theoretical approaches used in nuclear astrophysics to model the nucleosynthesis of heavy elements incorporate the so-called statistical model in order to describe the excitation and decay properties of atomic nuclei. One of the basic assumptions of this model is the validity of the Brink–Axel hypothesis and the related concept of so-called photon strength functions to describe γ-ray transition probabilities. We present a novel experimental approach that allows for the first time to experimentally determine the photon strength function simultaneously in two independent ways by a unique combination of quasi-monochromatic photon beams and a newly implemented γ–γ coincidence setup. This technique does not assume a priori the validity of the Brink–Axel hypothesis and sets a benchmark in terms of the detection sensitivity for measuring decay properties of photo-excited states below the neutron separation energy. The data for the spherical off-shell nucleus 128 Te were obtained for γ-ray beam-energy settings between 3 MeV and 9 MeV in steps of 130 keV for the lower beam energies and in steps of up to 280 keV for the highest beam settings. We present a quantitative analysis on the consistency of the derived photon strength function with the Brink–Axel hypothesis. The data clearly demonstrate a discrepancy of up to a factor of two between the photon strength functions extracted from the photoabsorption and photon emission process, respectively. In addition, we observe that the photon strength functions are not independent of the excitation energy, as usually assumed. Thus, we conclude, that the Brink–Axel hypothesis is not strictly fulfilled in the excitation-energy region below the neutron separation threshold (S n = 8.78 MeV) for the studied case of 128 Te.

Not Available

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements

New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K–Fr) and alkaline earth (Ca–Ra) metals. These are accompanied by new all-electron basis sets of double- to quadruple-zeta quality that have been contracted for use with both Douglas-Kroll-Hess (DKH) and eXact 2-Component (X2C) scalar relativistic Hamiltonians. Sets for valence correlation (ms), cc-pVnZ-PP and cc-pVnZ-(DK,DK3/X2C), in addition to outer-core correlation [valence + (m-1)sp], cc-p(w)CVnZ-PP and cc-pwCVnZ-(DK,DK3/X2C), are reported. The –PP sets have been developed for use with small-core PPs [I. S. Lim et al., J. Chem. Phys. 122, 104103 (2005) and I. S. Lim et al., J. Chem. Phys. 124, 034107 (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Dark Energy Survey Year 1 Results: Photometric Data Set for Cosmology

Here, we describe the creation, content, and validation of the Dark Energy Survey (DES) internal year-one cosmology data set, Y1A1 GOLD, in support of upcoming cosmological analyses. The Y1A1 GOLD data set is assembled from multiple epochs of DES imaging and consists of calibrated photometric zeropoints, object catalogs, and ancillary data products -e.g., maps of survey depth and observing conditions, star-galaxy classification, and photometric redshift estimates|that are necessary for accurate cosmological analyses. The Y1A1 GOLD wide-area object catalog consists of 137 million objects detected in coadded images covering 1800 deg 2 in the DES grizY filters. The 10 limiting magnitude for galaxies is g = 23.4, r = 23.2, i = 22.5, z = 21.8, and Y = 20.1. We also performed photometric calibration of Y1A1 GOLD by combining nightly zeropoint solutions with stellar-locus regression, and the absolute calibration accuracy is better than 2% over the survey area. DES Y1A1 GOLD is the largest photometric data set at the achieved depth to date, enabling precise measurements of cosmic acceleration at z ≲1.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

A two-set order parameters phase-field modeling of crack deflection/penetration in a heterogeneous microstructure

Modeling of crack deflection/penetration or manifested as intergranular/transgranular fracture in polycrystals has long been a challenge in both fracture mechanics and materials science. A phase-field model formulated with two-set order parameters describing the crack field and the microstructure field respectively, is herein established to investigate the competition between crack penetration and deflection at an interface. The advantages of the proposed model are three-fold: (1) the fracture toughness of grain boundaries and/or interfaces, besides single crystal properties (e.g., Young’s modulus, Poisson ratio, and fracture toughness), can be automatically incorporated, (2) cohesive interfaces are treated in one phase-field framework in comparison with the integrated phase-field and cohesive zone model in which cohesive elements have to be manually placed at the interface, and (3) two-set order parameters enable to describe the concurrent crack propagation and microstructure evolution. The proposed model is validated by comparing the simulated critical deflection angles with the results from theoretical analysis of the linear elastic fracture mechanics and the experiments. The model is then applied to a heterogeneous Silicon Nitride polycrystal to determine the effect of interface fracture toughness on the intergranular/transgranular fracture transition and the effective toughness of the materials.

Chen, Hu↗
DOE OSTI2016

Correlation consistent basis sets for lanthanides: The atoms La–Lu

Using the 3rd-order Douglas-Kroll-Hess (DKH3) Hamiltonian, all-electron correlation consistent basis sets of double-, triple-, and quadruple-zeta quality have been developed for the lanthanide elements La through Lu. Basis sets designed for the recovery of valence correlation (defined here as 4f5s5p5d6s), cc-pVnZ-DK3, and outer-core correlation (valence + 4s4p4d), cc-pwCVnZ-DK3, are reported (n = D, T, and Q). Systematic convergence of both Hartree-Fock and correlation energies towards their respective complete basis set (CBS) limits are observed. Benchmark calculations of the first three ionization potentials (IPs) of La through Lu are reported at the DKH3 coupled cluster singles and doubles with perturbative triples, CCSD(T), level of theory, including effects of correlation down through the 4s electrons. Spin-orbit coupling is treated at the 2-component HF level. After extrapolation to the CBS limit, the average errors with respect to experiment were just 0.52, 1.14, and 4.24 kcal/mol for the 1st, 2nd, and 3rd IPs, respectively, compared to the average experimental uncertainties of 0.03, 1.78, and 2.65 kcal/mol, respectively. The new basis sets are also used in CCSD(T) benchmark calculations of the equilibrium geometries, atomization energies, and heats of formation for Gd{sub 2}, GdF, and GdF{sub 3}. Except for the equilibrium geometry and harmonic frequency of GdF, which are accurately known from experiment, all other calculated quantities represent significant improvements compared to the existing experimental quantities. With estimated uncertainties of about ±3 kcal/mol, the 0 K atomization energies (298 K heats of formation) are calculated to be (all in kcal/mol): 33.2 (160.1) for Gd{sub 2}, 151.7 (−36.6) for GdF, and 447.1 (−295.2) for GdF{sub 3}.

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

Advancing set-conditional set generation: Diffusion models for fast simulation of reconstructed particles

The computational intensity of detector simulation and event reconstruction poses a significant difficulty for data analysis in collider experiments. This challenge inspires the continued development of machine learning techniques to serve as efficient surrogate models. We propose a fast emulation approach that combines simulation and reconstruction. In other words, a neural network generates a set of reconstructed objects conditioned on input particle sets. To make this possible, we advance set-conditional set generation with diffusion models. Using a realistic, generic, and public detector simulation and reconstruction package (COCOA), we show how diffusion models can accurately model the complex spectrum of reconstructed particles inside jets.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗