Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “qualitative methods”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 217 records · Page 12

Competing magnetic and nonmagnetic states in monolayer VSe 2 with charge density wave

The field of two-dimensional ferromagnets has been reinvigorated by the discovery of VSe 2 monolayer grown on van der Waals substrates, which is reported to be ferromagnetic with a Curie point higher than 330 K. However, the ferromagnetic and nonmagnetic states of pristine monolayer VSe 2 are highly debated. Here, employing density functional theory, Wannier function calculations, and the band unfolding method, we explore the electronic structure of monolayer VSe 2 with a $\sqrt{3} × \sqrt{7}$ charge density wave (CDW). Certain qualitative aspects of the calculated unfolded band dispersion and unfolded Fermi surface of monolayer VSe 2 with the $\sqrt{3} × \sqrt{7}$ CDW in the nonmagnetic state agree well with previous angle-resolved photoemission spectroscopy results, albeit with uncertainty about whether these experiments probed single or multiple domains. Specifically, we find that an isolated CDW domain naturally induces a strong breaking of the threefold symmetry of the electronic structure. In addition we find that, relative to the undistorted structure, the CDW structure shows a strong competition between nonmagnetic and various magnetic states, with an energy difference less than 5 meV/f.u. For the CDW structure in the antiferromagnetic state, the band dispersions and Fermi surface are similar to those in the nonmagnetic state, while the unfolded bands of the ferromagnetic CDW state display a sizable exchange splitting. These results indicate the possibility of various antiferromagnetic fluctuations in VSe 2 to coexist and compete with ferromagnetic order and the experimentally reported CDW order. In this work, our calculations build insights for exploring the interplay between magnetism and CDW behaviors more generally in transition metal dichalcogenides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Distributed Coordination of Networked Microgrids for Voltage Support in Bulk Power Grids

The increasing deployment of distributed energy resources (DERs) and microgrids (MGs) in power distribution systems has enabled the adjustment of reactive power consumption as seen at the substation, which can be used to provide voltage support for the bulk power system (BPS). Leveraging this new capability will provide greater resiliency to the power system as a whole. Here, the goal of this paper is to develop and compare three different algorithms, namely distributed optimal power flow, distributed consensus algorithm, and fully decentralized collaborative autonomy for unbalanced distribution systems for microgrid coordination. These algorithms use networked MGs to support the BPS voltage when a contingency at the bulk grid results in abnormally low voltages, which may be a precursor to voltage collapse. Our comparative analysis includes both qualitative and quantitative assessments of the three algorithms and a discussion of the trade-offs between the decentralized and distributed methods in normal and disrupted conditions. Each algorithm was evaluated on the modified IEEE 13-bus system and a real power distribution system at Chattanooga, Tennessee, that encompasses more than 4500 buses. Each algorithms excels differently and may be suited for different scenarios depending on the condition, operations, and priorities of the power and communication systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Critical Evaluation of Potentiostatic Holds as Accelerated Predictors of Capacity Fade during Calendar Aging

Li-ion batteries will lose both capacity and power over time due to calendar aging caused by slow parasitic processes that consume Li + ions. Studying and mitigating these processes is traditionally an equally slow venture, which is especially taxing for the validation of new active materials and electrolyte additives. Here, we evaluate whether potentiostatic holds can be used to accelerate the diagnosis of Li + loss during calendar aging. The technique is based on the idea that, under the right conditions, the current measured as the cell voltage is held constant can be correlated with the instantaneous rate of side reactions. Thus, in principle, these measurements could capture the rate of capacity fade in real time . In practice, we show that this method is incapable of quantitatively forecasting calendar aging trends. Instead, our study demonstrates that potentiostatic holds can be applied for initial qualitative screening of systems that exhibit promising long-term stability, which can be useful to shrink the parameter space for calendar aging studies. By facilitating the identification of improved formulations, this approach can help accelerate innovation in the battery industry.

25 ENERGY STORAGE↗

Charged point defect benchmark of Hybrid and GGA-PBE

Data used by the publication "High-throughput calculations of charged point defect properties with semi-local density functional theory - performance benchmarks for materials screening applications." This work presented an in-depth benchmark analysis of automated, semi-local point defect calculations with a-posteriori corrections, compared to 245 “gold standard” hybrid calculations previously published. We considered three different a-posteriori correction sets for semi-local calculations, implemented in a fully automated workflow, and consider the qualitative and quantitative differences for four different categories of defect information: thermodynamic transition levels, formation energies, fermi levels, and dopability limits. We highlighted the type of qualitative information about point defect properties that can be extracted from high-throughput calculations based on semi-local DFT methods, while also demonstrating the limits of quantitative accuracy that can be achieved by these approaches.

Broberg, Danny↗

Quantitative Assessment for Advanced Reactor Radioisotope Screening Utilizing a Heat Pipe Reactor Inventory

This report documents a method for the quantitative identification of radionuclides of potential interest for accident consequence analysis involving advanced nuclear reactors. Based on previous qualitative assessments of radionuclide inventories for advanced reactors coupled with the review of a radiological inventory developed for a heat pipe reactor, a 1 Ci activity airborne release was calculated for 137 radionuclides using the MACCS 4.1 code suite. Several assumptions regarding release conditions were made and discussed herein. The potential release of a heat pipe reactor inventory was also modeled following the same assumptions. Results provide an estimation of the relative EARLY and CHRONC phase dose contribution from advanced reactor radionuclides and are normalized to doses from equivalent releases of I-131 and Cs-137, respectively. Ultimately, a list of 69 radionuclides with EARLY or CHRONC dose contributions at least 1/100th that of I-131 or Cs-137, respectively – 48 of which are currently considered for LWR consequence analyses – was identified of being of potential importance for analyses involving a heat pipe reactor.

07 ISOTOPE AND RADIATION SOURCES↗

Finite and infinite matrix product states for Gutzwiller projected mean-field wave functions

Matrix product states (MPS) and “dressed” ground states of quadratic mean fields (e.g., Gutzwiller projected Slater determinants) are both important classes of variational wave functions. This latter class has played important roles in understanding superconductivity and quantum spin liquids. We present a method to obtain both the finite and infinite MPS (iMPS) representation of the ground state of an arbitrary fermionic quadratic mean-field Hamiltonian (which in the simplest case is a Slater determinant and in the most general case is a Pfaffian). We also show how to represent products of such states (e.g., determinants times Pfaffians). From this representation one can project to single occupancy and evaluate the entanglement spectra after Gutzwiller projection. We then obtain the MPS and iMPS representation of Gutzwiller projected mean-field states that arise from the variational slave-fermion approach to the S = 1 bilinear-biquadratic quantum spin chain. To accomplish this, we develop an approach to orthogonalize degenerate iMPS to find all the states in the degenerate ground-state manifold. We find the energies of the MPS and iMPS states match the variational energies closely, indicating the method is accurate and there is minimal loss due to truncation error. We then present an exploration of the entanglement spectra of projected slave-fermion states, exploring their qualitative features and finding good qualitative agreement with the respective exact ground-state spectra found from density matrix renormalization group.

1-dimensional spin chains↗

Computed Tomography Scanning and Geophysical Measurements of UW Enterprises LP 1-250512-129 Well in Southwestern Indiana

The computed tomography (CT) facilities and the Multi-Sensor Core Logger (MSCL) at the National Energy Technology Laboratory (NETL) in Morgantown, West Virginia, were used to characterize Illinois Basin core of the Upper Devonian-Early Mississippian New Albany Shale Formation from Posey County, Indiana. The primary impetus of this work is a collaboration between Indiana Geological and Water Survey at Indiana University Bloomington, NETL, and Woolsey Operating Company LLC to characterize and make publicly available core information from the New Albany Shale of the Illinois Basin. Core characterization of this unconventional oil/gas well will aid in understanding the lithology changes and the fracture complexity of the New Albany Shale. There is a potential for this formation to be developed in the future for critical mineral and rare earth element (CM/REE) extraction. The resultant datasets are presented in this report and can be accessed from NETL's Energy Data eXchange (EDX) online system using the following link: https://edx.netl.doe.gov/dataset/uw-enterprises. All equipment and techniques used were non-destructive, enabling future examinations and analyses to be performed on this core. None of the equipment used was suitable for direct visualization of the pore space in the fine-grained structures studied; however, fractures, discontinuities, and millimeter-scale features were readily detectable with the methods tested. Imaging with the NETL medical CT scanner was performed on the entire core. Targeted higher resolution CT scanning of select sections was performed with NETL’s industrial and micro-CT scanner. Qualitative analysis of the medical CT images, coupled with X-ray fluorescence (XRF), P-wave, and magnetic susceptibility measurements from the MSCL were useful in identifying zones of interest for more detailed analysis. The ability to quickly identify key areas for more detailed study with higher resolution will save time and resources in future studies. The combination of methods used provides a multi-scale analysis of the core; the resulting macro and micro descriptions are relevant to many subsurface energy related examinations traditionally performed at NETL.

58 GEOSCIENCES↗

Method of Green’s Potentials for Elliptic PDEs in Domains with Random Apertures

Problems with topological uncertainties appear in many fields ranging from nano-device engineering to the design of bridges. In many of such problems, a part of the domains boundaries is subjected to random perturbations making inefficient conventional schemes that rely on discretization of the whole domain. Here, we study elliptic PDEs in domains with boundaries comprised of a deterministic part and random apertures, and apply the method of modified potentials with Green’s kernels defined on the deterministic part of the domain. This approach allows to reduce the dimension of the original differential problem by reformulating it as a boundary integral equation posed on the random apertures only. The multilevel Monte Carlo method is then applied to this modified integral equation and its optimal ϵ -2 asymptotical complexity is shown. Finally, we provide the qualitative analysis of the proposed technique and support it with numerical results.

97 MATHEMATICS AND COMPUTING↗

Tracking Extremes in Exascale Simulations Utilizing Exascale Platforms

There is a growing recognition in the literature that understanding variability and trends in hydrometeorological extremes relies on understanding variability and trends in the meteorological phenomena that drive these extremes. Such phenomenon-focused understanding relies critically on a robust methodology for identifying the occurrence of these phenomena in observations and model output, but a robust methodology does not currently exist. There are a variety of heuristic methods reported in the literature for identifying, and in some cases temporally tracking, meteorological phenomena. However, there have been several intercomparison projects (and resulting papers) indicating that there is a large uncertainty associated with choices in the identification methods; this is the case for extratropical cyclones (ETCs), atmospheric rivers (ARs), and even tropical cyclones (TCs); and we hypothesize that this is a general issue with heuristic identification methods altogether. These studies clearly show that this identification uncertainty leads to a large, and previously under-recognized, quantitative and even qualitative uncertainty in our understanding of these phenomena. In light of these issues, we suggest that the field could be advanced by addressing two overarching questions. First, can we explicitly quantify uncertainty associated with detecting hydrometeorological phenomena? Second, can we decompose detection uncertainty into reducible and irreducible parts?

58 GEOSCIENCES↗

Predicting magnetic properties of single-molecule magnets from self-interaction-free density-functional theory (Final Report)

In this project we investigated electronic structure of an intermediate-sized copper-based molecule and magnetic and hyperfine properties of several small non-magnetic and magnetic molecules including transition-metal elements by applying self-interaction corrections to density functional theory (DFT). In a sufficient number of cases, DFT-calculated electronic structure and magnetic properties of single-molecule magnets qualitatively differ from corresponding experimental data. This is partly due to self-interacting electrons within the DFT formalism. Recently, an efficient method to correct the self-interactions was proposed, i.e., Fermi-Lowdin prbital (FLO) based self-interaction corrected (SIC) methodology, within DFT. Henceforth, this method is referred to as FLO-SIC method which exists in FLOSIC code. We used this FLO-SIC method for our studies of electronic structure and magnetic and hyperfine properties of small magnetic molecules and non-magnetic molecules. Our study will provide insight into predictions of magnetic properties of single-molecule magnets where self-interaction corrections play a critical role. There are two components of this project. In the first work, we studied the electronic structure of a planar mononuclear Cu-based molecule in two oxidation states, using DFT with the FLO-SIC method. We chose this system because it is small enough and it includes a transition metal element. We found that the standard FLO-SIC method takes too much compute time even for the small transition-metal molecule and so we slightly modified the method in order to expedite the process. In the dianionic state, we found that the FLO-SIC spin density agrees quantitatively with accurate quantum chemistry methods, while DFT spin density without self-interaction corrections are severely deviated from the quantum chemistry methods. We also showed that the energy gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the dianionic state is larger than that of the monoanionic state. This result is consistent with experimental data. In the second work, we investigated how the interaction between the electron spin and nuclear spin is affected by electron self-interactions within small non-magnetic and magnetic molecules. Such an interaction is called hyperfine interaction. For molecules without significant orbital angular momentum, the hyperfine interaction consists of Fermi contact and dipolar interaction terms. Since the Fermi contact term depends on electron spin density at the nuclear site, it would be highly affected by self-interaction corrections. Therefore, we calculated the hyperfine interaction for the small molecules using DFT with the slightly modified expedited FLO-SIC method which was obtained in the first work, and compared the results to experimental data and DFT calculations without self-interaction corrections. We found significant improvement of the Fermi contact term computed using the FLO-SIC method for small magnetic molecules. Overall, the first and second work provided positive outlook of application of the FLO-SIC method to magnetic molecules and systems including transition-metal elements.

36 MATERIALS SCIENCE↗

Approach and Model Used to Represent a Timeline Analysis for Security Design Enhancements

Next-generation reactors will be able to use risk to inform and performance base the licensing of many aspects of the reactor, facility, and site design, including attributes of physical security. There are several factors related to security, including site topography, reactor design, and physical protection system components, to consider when designing the physical protection system into the overall facility design and plan of operation. With the versatility of advanced reactors, especially micro reactors, methods are needed to simplify and quickly evaluate potential timelines for designing a site configuration. This report describes an approach to generate qualitative and quantitative insights using a risk-informed simulation. The modeling process is described in detail, focusing on three aspects: (1) the facility mission time (the time required to control the plant until safe), (2) the attacker timeline (the time to potential sabotage), and (3) the response timeline (the time to counter the facility attack). The modeling capabilities also are extended to include facility physical phenomena such as thermal-hydraulics and heat transfer to capture realistic representation of dynamic changes to a facility. While the plant models and examples are hypothetical and do not represent a real facility, these modeling approaches could be used for future security-by-design engineering in advanced reactors. The outputs and insights from the modeling approach may be used to modify and optimize the security posture of a facility by efficiently making modifications to the model and seeing the overall impact from the modification. Lastly, use of the approach described in this report can also provide the technical basis for a physical protection program, describing how the facility and security strategy will cope with off-normal events.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

The Use of Long-wave Infrared Cameras for Hazardous Waste Remediation - 20457

For over fifty years, infrared cameras have been used in military applications, nondestructive testing, condition monitoring, and predictive maintenance. As infrared cameras continue to become more sophisticated and less expensive, they are providing value in an ever-increasing variety of unique applications, including hazardous waste remediation. This paper describes several instances of how infrared cameras have been used within the US Department of Defense and the US Department of Energy in support of waste remediation projects, including the author's recent use of an infrared camera in support of the Calcine Retrieval Project at the Idaho National Laboratory. Infrared cameras provide images of infrared radiation, or heat energy, which is otherwise invisible to the unaided eye. Infrared radiation is part of the electromagnetic spectrum, which includes visible light. But unlike visible light, infrared has wavelengths longer than the human eye can detect. Infrared is emitted by everything with a temperature above absolute zero (-273 deg. C, or -459 deg. F); the higher the temperature, the greater the infrared thermal radiation, or heat, that is emitted. Even objects that feel cold to us, like ice, emit thermal radiation and can be imaged by infrared cameras. These cameras are typically used to look for abnormally hot or cold spots on a component or target area under normal operating conditions. The method provides a rapid, wide-area, noncontact technique for identifying problems associated with a temperature differential. All infrared cameras can provide qualitative thermal information by displaying relative differences in temperatures within a two-dimensional image. More expensive infrared cameras can also provide quantitative information where an absolute temperature value is assigned to each pixel associated with the displayed two-dimensional image. Proper camera calibration and a solid understanding of heat transfer and thermography techniques are required when using an infrared camera to obtain quantitative information. Case studies outlined in this paper include the rapid, non-intrusive detection of hazardous decontamination solution within one-ton shipping containers at Pine Bluff Arsenal, the non-intrusive identification of residual elemental sodium within the cooling loops of the Experimental Breeder Reactor II (EBR-II) reactor at the Idaho National Laboratory, process monitoring of heat exchanger melt-and-drain efforts during EBR-II decommissioning, and the remote detection of internal steel supports within calcine storage bins prior to bin penetration. For each use of thermography, the author describes a summary of the waste remediation effort, the infrared camera used, the thermal imaging technique employed, and the results obtained. The paper concludes with a discussion on common mistakes to avoid for similar applications of thermography. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems

In this work, we discuss the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method including the equations necessary for an efficient implementation of response properties. Numerical aspects of the method including the truncation of the orbital space and integration of the amplitude equations are tested on some simple systems, and we provide some guidelines for applying the method in practice. The method is then applied to the 1D Hubbard model, the uniform electron gas (UEG) at warm, dense conditions, and some simple materials. The performance of model systems at high temperatures is encouraging: for the one-dimensional Hubbard model, FT-CCSD provides a qualitatively accurate description of finite-temperature correlation effects even at U = 8, and it allows for the computation of systematically improvable exchange–correlation energies of the warm, dense UEG over a wide range of conditions. We highlight the obstacles that remain in using the method for realistic ab initio calculations on materials

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Integrating Spatial and Ethnographic Methods for Resilience Research: A Thick Mapping Approach for Hurricane Maria in Puerto Rico

Hurricane Maria left unprecedented impacts on Puerto Rican communities, leaving some without infrastructure services and unable to communicate with family for several months. Here, to understand the forms of community-level resilience that emerged while hard infrastructure systems took time recover, this article (1) abductively explores resilience as an emergent phenomenon of complex adaptive systems; (2) identifies subsequent forms of social capital, local adaptive capacities, and manifestations of quantifiable variables, such as infrastructure performance, in community experiences; and (3) demonstrates a framework to integrate disparate methodologies for resilience assessments via a multiplicity of mappings of space and place. We combine ethnographic and geospatial methods into an interactive GeoApp for analysis using participant-coded narratives and a series of geospatial indicators as a thick map. Thick mapping facilitates quantitative and qualitative data analysis at several scales, while enabling qualitative query of collected narratives. Results highlight local innovation, community bonding and bridging, and nuances in the role of public institutions as emergent elements of resilience. The thick map shows how top-down assessments can be augmented by thick data and how multiple framings can be anchored in the same system or place. These findings are important to inform and integrate community-oriented and technocentric solutions toward resilience-enhancing measures.

54 ENVIRONMENTAL SCIENCES↗

First-Principles Modeling of the Repassivation of Corrosion Resistant Alloys: Part II. Surface Adsorption Isotherms for Alloys and the Chloride Susceptibility Index

Quantitatively predicting the corrosion resistance of alloys is vital to the design and application of the next generation of superior corrosion resistant alloys (CRAs). Here, the Chloride Susceptibility Index (CSI), a scientifically based quantitative descriptor for repassivation tendency of CRAs, is proposed as a metric constructed through combining atomistically resolved information regarding adsorption and alloy surface composition with environmental conditions such as applied potential, temperature, pH, and Cl – concentration. Using this method, the response of CRAs to relevant environments can be predicted. CSI is determined by: (1) estimation of thermoequilibrium surface coverages of O and Cl by a Langmuir isotherm model using adsorption energies of different species (O, Cl, OH, H 2 O) obtained from DFT. (2) determination of CSI by integrating Cl surface coverage over a realistic window of applied potentials, thereby incorporating the effect of Cl surface coverage and electrochemical environment simultaneously. A series of Ni-Cr-X alloys was used as an example to develop and validate the method through studying the effect of different alloy solutes X on chloride resistance. Here, the trends and relations predicted by CSI are in qualitative agreements with experimental observations. Moreover, a quantitative correlation is found between CSI and the repassivation potential.

36 MATERIALS SCIENCE↗

Influence of Standard Image Processing of 3D X-ray Microscopy on Morphology, Topology and Effective Properties

Estimating porous media properties is a vital component of geosciences and the physics of porous media. Until now, imaging techniques have focused on methodologies to match image-derived flows or geomechanical parameters with experimentally identified values. Less emphasis has been placed on the compromise between image processing techniques and the consequences on topological and morphological characteristics and on computed properties such as permeability. The effects of some of the most popular image processing techniques (filtering and segmentation) available in open source on 3D X-ray Microscopy (micro-XRM) images are qualitatively and quantitatively discussed. We observe the impacts of various filters such as erosion-dilation and compare the efficiency of Otsu’s method of thresholding and the machine-learning-based software Ilastik for segmentation.

58 GEOSCIENCES↗

First-Principles Statistical Mechanics Study of Magnetic Fluctuations and Order–Disorder in the Spinel LiNi 0.5 Mn 1.5 O 4 Cathode

While significant magnetic interactions exist in lithium transition metal oxides, commonly used as Li-ion cathodes, the interplay between magnetic couplings, disorder, and redox processes remains poorly understood. In this work, we focus on the high-voltage spinel LiNi 0.5 Mn 1.5 O 4 (LNMO) cathode as a model system on which to apply a computational framework that uses first principles-based statistical mechanics methods to predict the finite temperature magnetic properties of materials and provide insights into the complex interplay between magnetic and chemical degrees of freedom. Density functional theory calculations on multiple distinct Ni–Mn orderings within the LNMO system, including the ordered ground-state structure (space group P4332), reveal a preference for a ferrimagnetic arrangement of the Ni and Mn sublattices due to strong antiferromagnetic superexchange interactions between neighboring Mn 4+ and Ni 2+ ions and ferromagnetic Mn–Mn and Ni–Ni couplings, as revealed by magnetic cluster expansions. These results are consistent with qualitative predictions using the Goodenough-Kanamori-Anderson rules. Simulations of the finite temperature magnetic properties of LNMO are conducted using Metropolis Monte Carlo. We find that a “semiclassical” Monte Carlo sampling method based on the Heisenberg Hamiltonian accurately predicts experimental magnetic transition temperatures observed in magnetometry measurements. This study highlights the importance of a robust computational toolkit that accurately captures the complex chemomagnetic interactions and predicts finite temperature magnetic behavior to help analyze experimental magnetic and magnetic resonance spectroscopy data acquired ex situ and operando.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Gray two-moment neutrino transport: Comprehensive tests and improvements for supernova simulations

Aims. In this work we extended an energy-integrated neutrino transport method to facilitate efficient, yet precise, modeling of compact astrophysical objects. We particularly focus on core-collapse supernovae. Methods. We implemented a gray neutrino-transport framework from the literature into FLASH and performed a detailed evaluation of its accuracy in core-collapse supernova simulations. Based on comparisons with results from simulations using energy-dependent neutrino transport, we incorporated several improvements to the original scheme. Results. Our analysis shows that our gray neutrino transport method successfully reproduces key aspects from more complex energy-dependent transport across a variety of progenitors and equations of state. We find both qualitative and reasonable quantitative agreement with multi-group M1 transport simulations. However, the gray scheme tends to slightly favor shock revival. In terms of gravitational wave and neutrino signals, there is a good alignment with the energy-dependent transport, although we find 15–30% discrepancies in the average energy and luminosity of heavy-lepton neutrinos. Simulations using the gray transport are around four times faster than those using energy-dependent transport.

Astronomy & Astrophysics↗