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DOE OSTI2017

SECARB Commercial Scale CO 2 Injection and Optimization of Storage Capacity in the Southeastern United States

The Commercial Scale Project is a US DOE/NETL funded initiative aimed at enhancing the knowledge-base and industry’s ability to geologically store vast quantities of anthropogenic carbon. In support of this goal, a large-scale, stacked reservoir geologic model was developed for Gulf Coast sediments centered on the Citronelle Dome in southwest Alabama, the site of the SECARB Phase III Anthropogenic Test. Characterization of regional geology to construct the model consists of an assessment of the entire stratigraphic continuum at Citronelle Dome, from surface to the depth of the Donovan oil-bearing formation. This project utilizes all available geologic data available, which includes: modern geophysical well logs from three new wells drilled for SECARB’s Anthropogenic Test; vintage logs from the Citronelle oilfield wells; porosity and permeability data from whole core and sidewall cores obtained from the injection and observation wells drilled for the Anthropogenic Test; core data obtained from the SECARB Phase II saline aquifer injection test; regional core data for relevant formations from the Geological Survey of Alabama archives. Cross sections, isopach maps, and structure maps were developed to validate the geometry and architecture of the Citronelle Dome for building the model, and assuring that no major structural defects exist in the area. A synthetic neural network approach was used to predict porosity using the available SP and resistivity log data for the storage reservoir formations. These data are validated and applied to extrapolate porosity data over the study area wells, and to interpolate permeability amongst these data points. Geostatistical assessments were conducted over the study area. In addition to geologic characterization of the region, a suite of core analyses was conducted to construct a depositional model and constrain caprock integrity. Petrographic assessment of core was conducted by OSU and analyzed to build a depositional framework for the region and provide modern day analogues. Stability of the caprock over several test parameters was conducted by UAB to yield comprehensive measurements on long term stability of caprocks. The detailed geologic model of the full earth volume from surface thru the Donovan oil reservoir is incorporated into a state-of-the-art reservoir simulation conducted by the University of Alabama at Birmingham (UAB) to explore optimization of CO 2 injection and storage under different characterizations of reservoir flow properties. The application of a scaled up geologic modeling and reservoir simulation provides a proof of concept for the large scale volumetric modeling of CO 2 injection and storage the subsurface.

58 GEOSCIENCES↗

DOE OSTI2020

Hidden sector monopole dark matter with matter domination

The thermal freeze-out mechanism for relic dark matter heavier than O (10 – 100 TeV) requires cross-sections that violate perturbative unitarity. Yet the existence of dark matter heavier than these scales is certainly plausible from a particle physics perspective, pointing to the need for a non-thermal cosmological history for such theories. Topological dark matter is a well-motivated scenario of this kind. Here the hidden-sector dark matter can be produced in abundance through the Kibble-Zurek mechanism describing the non-equilibrium dynamics of defects produced in a second order phase transition. We revisit the original topological dark matter scenario, focusing on hidden-sector magnetic monopoles, and consider more general cosmological histories. We find that a monopole mass of order (1–10 5 ) PeV is generic for the thermal histories considered here, if monopoles are to entirely reproduce the current abundance of dark matter. In particular, in a scenario involving an early era of matter domination, the monopole number density is always less than or equal to that in a pure radiation dominated equivalent provided a certain condition on critical exponents is satisfied. This results in a larger monopole mass needed to account for a fixed relic abundance in such cosmologies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Pressure-stable supported ionic liquid membranes using isoporous supports for evaluating pure- and mixed-gas light paraffin fractionation

Advances in horizontal drilling and hydraulic fracturing have spurred the growth of domestic U.S. energy production. Membranes, typically silicone rubbers, have found utility in shale gas treatment as fuel gas conditioning units to selectively remove C 2 + hydrocarbons at pressures up to 30 bar, producing clean CH 4 for gas engines. However, more selective materials could be beneficial for broader shale gas treatment applications, such as dew point control units. Supported ionic liquid membranes (SILMs) offer a potential opportunity for improving C 3 H 8 /CH 4 selectivity, but they lack pressure-stability. Here, we report C 3 H 8 /CH 4 selective and pressure-stable SILMs using isoporous supports. SILMs with supports that had minimal defects remained stable up to 15 bar of transmembrane pressure. This stability allowed for pure- and mixed-gas testing of the resulting membranes at elevated pressures. Furthermore, these tests revealed that low viscosity ILs (<100 cp) may display mixed-gas permeances and permselectivity nearly identical to pure-gas results. On the other hand, higher viscosity ILs may display increasing permeances and permselectivity with increasing C 3 H 8 fugacity, similar to rubbery polymers. Ultimately, the SILMs demonstrated relatively high pressure-stability due to the isoporous supports and competitive mixed-gas C 3 H 8 /CH 4 permselectivity compared to silicone rubber.

Rosenthal, Justin J. [University of Texas at Austi↗

DOE OSTI2026

The impact of chemistry on anion migration in bixbyite-structured lanthanide oxides

This manuscript describes atomistic calculations of oxygen vacancy and interstitial migration in bixbyite structured lanthanide oxides. We examine two types of compounds, one in which only one type of lanthanide cation is present and a second class in which two lanthanides are present in a 3:1 ratio as dictated by the symmetry of the bixbyite crystal structure. Using temperature accelerated dynamics and the nudged elastic band method, we quantify the role of chemistry on the energy barriers for the most important pathways for both vacancy and interstitial migration. We then analyze the impact of these variations on the overall diffusivity of each defect, quantifying the contribution of each pathway using the theory of kinosons. We find that vacancy mobility can vary by as much as three orders of magnitude through changes in chemistry at 500 K. Changes in interstitial mobility are more modest but can still vary by an order of magnitude. This points to the ability to tune the mass transport characteristics of these compounds through appropriate choices in chemistry. We have also included supplementary information containing the atomic structures of the relevant pathways.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Diamine chelates for increased stability in mixed Sn–Pb and all-perovskite tandem solar cells

Perovskite tandem solar cells show promising performance but non-radiative recombination and its progressive worsening with time, especially in the mixed Sn–Pb low-bandgap layer, limit performance and stability. Here, in this study, we find that mixed Sn–Pb perovskite thin films exhibit a compositional gradient, with an excess of Sn on the surface – and we show this gradient exacerbates oxidation and increases the recombination rate. We find that diamines preferentially chelate Sn atoms, removing them from the film surface and achieving a more balanced Sn:Pb stoichiometry, making the surface of the film resistive to the oxidation of Sn. The process forms an electrically resistive low-dimensional barrier layer, passivating defects and reducing interface recombination. Further improving the homogeneity of the barrier layer using 1,2-diaminopropane results in more uniform distribution and passivation. Tandems achieve a power conversion efficiency of 28.8%. As a result, encapsulated tandems retain 90% of initial efficiency following 1000 hours of operating at the maximum power point under simulated one-sun illumination in air without cooling.

14 SOLAR ENERGY↗

DOE OSTI2019

Dynamics of Emergent Crystallinity in Photonic Quantum Materials

This proposal will employ a revolutionary cold atom/photon hybrid material that combines the advantages of cold atom and semiconductor approaches: By confining a thin layer of Rydberg-EIT dressed atoms in the waist of a confocal optical resonator, a new synthetic material will emerge, akin to an exciton-polariton gas, but with stronger interactions and exquisite control: In the resonator, photons and Rydbergs hybridize, producing quasi-particles whose low mass is inherited from photons, and strong interactions from the Rydbergs. These particles have adjustable mass, interactions, and confinement, allowing tuning from a BEC to an unexplored regime expected to exhibit crystallinity. By studying non-equilibrium evolution near this transition, it will be possible to investigate quantum dynamics in a non-classical crystal, where quantum zero-point motion is substantial. Such a regime offers a unique opportunity to probe the universality of quantum dynamics, and also to study, for the first time, a form of quantum “soft-matter”, where the lattice structure is emergent, and competes with quantum fluctuations through the introduction of strongly interacting topological defects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2002

The Design of Fault Tolerant Quantum Dot Cellular Automata Based Logic

As transistor geometries are reduced, quantum effects begin to dominate device performance. At some point, transistors cease to have the properties that make them useful computational components. New computing elements must be developed in order to keep pace with Moore s Law. Quantum dot cellular automata (QCA) represent an alternative paradigm to transistor-based logic. QCA architectures that are robust to manufacturing tolerances and defects must be developed. We are developing software that allows the exploration of fault tolerant QCA gate architectures by automating the specification, simulation, analysis and documentation processes.

Armstrong, C. Duane↗

DOE OSTI2023

Enhancing Photostability of Sn-Pb Perovskite Solar Cells by an Alkylammonium Pseudo-Halogen Additive

High-performance tin-lead perovskite solar cells (PSCs) are needed for all-perovskite-tandem solar cells. However, iodide related fast photodegradation severely limits the operational stability of Sn-Pb perovskites despite the demonstrated high efficiency and thermal stability. Herein, this work employs an alkylammonium pseudo-halogen additive to enhance the power conversion efficiency (PCE) and photostability of methylammonium (MA)-free, Sn-Pb PSCs. Density functional theory (DFT) calculations reveal that the pseudo-halogen tetrafluoroborate (BF 4 - ) has strong binding capacity with metal ions (Sn 2+ /Pb 2+ ) in the Sn-Pb perovskite lattice, which lowers iodine vacancy formation. Upon combining BF 4 - with an octylammonium (OA + ) cation, the PCE of the device with a built-in light-scattering layer is boosted to 23.7%, which represents a new record for Sn-Pb PSCs. The improved efficiency benefits from the suppressed defect density. Under continuous 1 sun illumination, the OABF 4 embodied PSCs show slower generation of interstitial iodides and iodine, which greatly improves the device photostability under open-circuit condition. Moreover, the device based on OABF 4 retains 88% of the initial PCE for 1000 h under the maximum-power-point tracking (MPPT) without cooling.

14 SOLAR ENERGY↗

DOE OSTI2018

Process-Defect-Structure-Property Correlations During Laser Powder Bed Fusion of Alloy 718: Role of In Situ and Ex Situ Characterizations

Components made by laser powder bed fusion (L-PBF) additive processes require extensive trial and error optimization to minimize defects and arrive at targeted microstructure and properties. In this paper, in situ infrared thermography and ex situ surface roughness measurements were explored as methodologies to ensure Inconel ® 718-part quality. For a given laser energy of 200 Watts, prismatic samples were produced with different exposure times (80 to 110 µs) and point spacings (80 to 110 µm). The infrared intensities from laser–material interaction zones were measured spatially and temporally. The conditions leading to higher IR intensity and lowest surface roughness values correlated well with less porosity and coarse solidification grain structure. The transition from highly columnar to misoriented growth is attributed to changes in thermal gradients and liquid–solid interface velocities. Hardness measurements and electron microscopy of the as-processed and post-processed heat-treated samples show complex transitions in microstructural states including the heavily dislocated FCC matrix, reduction of dislocation density, and copious precipitation, respectively. These results show that the geometry-process-structure-property correlations are dynamic, and they cascade depending on the transitions of phase states from powder to liquid to solid, as well as phase decompositions and deformations within the solid FCC phase. Finally, validity of using analytical weld process models to describe the above phenomena is also highlighted.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Vacancies in graphene: an application of adiabatic quantum optimization

Quantum annealers have grown in complexity to the point that quantum computations involving a few thousand qubits are now possible. In this paper, with the intentions to show the feasibility of quantum annealing to tackle problems of physical relevance, we used a simple model, compatible with the capability of current quantum annealers, to study the relative stability of graphene vacancy defects. By mapping the crucial interactions that dominate carbon-vacancy interchange onto a quadratic unconstrained binary optimization problem, our approach exploits the ground state as well as the excited states found by the quantum annealer to extract all the possible arrangements of multiple defects on the graphene sheet together with their relative formation energies. Furthermore, this approach reproduces known results and provides a stepping stone towards applications of quantum annealing to problems of physical–chemical interest.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Effect of sintering temperature on feature resolution and flexural strength of ceramics fabricated through vat photopolymerization additive manufacturing

Although ceramic additive manufacturing (AM) could be used to fabricate complex, high-resolution parts for diverse, functional applications, one ongoing challenge is optimizing the post-process, particularly sintering, conditions to consistently produce geometrically accurate and mechanically robust parts. This study aims to investigate how sintering temperature affects feature resolution and flexural properties of silica-based parts formed by vat photopolymerization (VPP) AM. Test artifacts were designed to evaluate features of different sizes, shapes and orientations, and three-point bend specimens printed in multiple orientations were used to evaluate mechanical properties. Sintering temperatures were varied between 1000°C and 1300°C. Deviations from designed dimensions often increased with higher sintering temperatures and/or larger features. Higher sintering temperatures yielded parts with higher strength and lower strain at break. Many features exhibited defects, often dependent on geometry and sintering temperature, highlighting the need for further analysis of debinding and sintering parameters. To the best of the authors’ knowledge, this is the first time test artifacts have been designed for ceramic VPP. This work also offers insights into the effect of sintering temperature and print orientation on flexural properties. These results provide design guidelines for a particular material, while the methodology outlined for assessing feature resolution and flexural strength is broadly applicable to other ceramics, enabling more predictable part performance when considering the future design and manufacture of complex ceramic parts.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Improved charge extraction in inverted perovskite solar cells with dual-site-binding ligands

Inverted (pin) perovskite solar cells (PSCs) afford improved operating stability in comparison to their nip counterparts but have lagged in power conversion efficiency (PCE). The energetic losses responsible for this PCE deficit in pin PSCs occur primarily at the interfaces between the perovskite and the charge-transport layers. Additive and surface treatments that use passivating ligands usually bind to a single active binding site: This dense packing of electrically resistive passivants perpendicular to the surface may limit the fill factor in pin PSCs. We identified ligands that bind two neighboring lead(II) ion (Pb 2+ ) defect sites in a planar ligand orientation on the perovskite. We fabricated pin PSCs and report a certified quasi–steady state PCE of 26.15 and 24.74% for 0.05– and 1.04–square centimeter illuminated areas, respectively. The devices retain 95% of their initial PCE after 1200 hours of continuous 1 sun maximum power point operation at 65°C.

Science & Technology - Other Topics↗

DOE OSTI2019

Role of Ce 4 f hybridization in the origin of magnetism in nanoceria

Nanoscale CeO 2 (nanoceria) is a prototypical system that presents d 0 ferromagnetism. Here, using a combination of x-ray absorption spectroscopy, x-ray magnetic circular dichroism, and modeling, we show that the nanostructure, defects and disorder, and nonstoichiometry create magnetically polarized Ce 4 f and O 2p hybridized states captured by the vacancy orbitals ( V orb ) that are vital to ferromagnetism. Further, we demonstrate that foreign ions (Fe and Co) enhance the moment at Ce 4 f sites while the number of V orb is unchanged, pointing clearly to the mechanism of orbital hybridization being the key missing ingredient to understanding the unexpected ferromagnetism in many nanoscale dilute magnetic oxides and semiconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Nanoscale covariance magnetometry with diamond quantum sensors

Nitrogen vacancy (NV) centers in diamond are atom-scale defects that can be used to sense magnetic fields with high sensitivity and spatial resolution. Typically, the magnetic field is measured by averaging sequential measurements of single NV centers, or by spatial averaging over ensembles of many NV centers, which provides mean values that contain no nonlocal information about the relationship between two points separated in space or time. In this work, we propose and implement a sensing modality whereby two or more NV centers are measured simultaneously, and we extract temporal and spatial correlations in their signals that would otherwise be inaccessible. We demonstrate measurements of correlated applied noise using spin-to-charge readout of two NV centers and implement a spectral reconstruction protocol for disentangling local and nonlocal noise sources.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

High-Silicon Steel Strip by Single-Step Shear Deformation Processing

It is well known that Fe-Si alloys with Si content higher than in conventional electrical sheet steels (>3.2% Si) can make a significant impact in improving the efficiency of electrical motors if they are available in sheet/foil (strip) forms at suitable cost. While the magnetic and electrical attributes (e.g., resistivity, core loss) of these high-Si Fe alloys, of relevance to electrical motor core laminations, are known to be exceptional, the alloys have limited workability, making them difficult to produce consistently in sheet/foil (strip) forms. Current processing techniques such as rolling, while adequate for producing conventional electrical steel sheet, do have important disadvantages - large energy consumption and emissions, limitations in processing of low-workability alloys (e.g., high-Si content steels), large-scale plant infrastructure, and less than adequate capability to engineer sheet metals with specific microstructures (e.g., fine-grained) and crystallographic textures (e.g., shear textures). It is therefore of interest to have an alternative commercial process that can produce sheet/foil (strip) from high-Si Fe alloys and which can also overcome some of the deficiencies of current multistage strip processes. The goal of the present project was design and demonstration of a new energy-efficient pilot process for producing high-Si electrical steel strip of commercial widths and thickness, and with superior electrical and magnetic properties than current electrical steels (Fe-3.2% Si as benchmark). The applications domain for these steels is electrical motor core laminations. We have addressed this goal by accomplishment of the following specific objectives and tasks: a) Development of an Fe-4Si-4Cr alloy with electrical resistivity >80 μΩ-cm, induction flux density >1.48 T at 5000 A/m and core loss 35% lower than the benchmark 3.2% Si alloy. The alloy which meets DOE target specifications for motor core attributes was designed with the Si content controlled for the electrical properties and the Cr content tailored to meet material/process workability requirements. b) A unique machining-based deformation processing system was designed and scaled-up to produce strip of commercial width (25 mm to 150 mm) and thickness (up to 0.5 mm) from the Fe-4Si-4Cr alloy and other alloys of varied workability including copper, Al6061-T6 and naval brass. The key attributes of the machining-based strip production are deformation processing by concentrated simple-shear; single-step production of strip from ingot using compact machine infrastructure; strip surface finish of Ra 0.35 to 1 micrometer that is comparable/superior to that of rolled strip; discrete production of strip that can potentially be done at point of use; and controllability of strip mechanical/formability properties by deformation control. c) The electrical, magnetic, surface quality, mechanical, formability, and metallurgical properties/attributes of the machining-based strip were established by direct ASTM standard or equivalent measurement techniques. d) Punching characteristics of the strip in terms of load, edge quality and macro defects were similar to those of conventional 3.2% Si electrical steels. These punching characteristics are critical from a manufacturability perspective for motor/transformer core applications. e) A modeling framework for energy analysis of multistage rolling and the machining-based deformation processing has been established. Application of this modeling to the two strip-processes showed that the machining-based process requires significantly lower specific energy for processing, ~ 25% of that for rolling. The modeling framework can be adapted for a range of sheet-metal forming, bulk metal forming, and machining processes. It can be used to identify key parameters controlling process specific energy. f) A comparative analysis of advantages and disadvantages of machining-based processing against rolling for strip production. The single stage machining-based processing, with compact infrastructure, represents a new manufacturing paradigm for sheet and foil manufacturing that can potentially also be applied to advanced titanium, aluminum, copper and magnesium alloys. The goals and objectives were accomplished by a cross-disciplinary project team comprising of personnel from Purdue University; M4 Sciences LLC, a small-business focused on advanced manufacturing technology development; the Pacific Northwest National Labs; and tool manufacturers. The team is currently in advanced discussions with multiple entities for future process development for commercialization.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Test of the Dynamic-Domain and Critical Scattering Hypotheses in Cubic Methylammonium Lead Triiodide

We investigate the hypothesis of dynamic tetragonal domains occurring in cubic CH 3 NH 3 PbI 3 using high-resolution neutron spectroscopy to study a fully deuterated single crystal. The R-point scattering above the 327.5 K cubic-tetragonal phase transition is always resolution limited in energy and therefore inconsistent with dynamic-domain predictions. This behavior is instead consistent with the central peak phenomenon observed in other perovskites. Here, the scattering may originate from small, static, tetragonal-phase domains nucleating about crystal defects, and the temperature dependence demonstrates the transition is first order.

14 SOLAR ENERGY↗

NASA NTRS1982

Volcanism and igneous processes in small icy satellites

Evidence for the production of endogenic processes of the small Saturnian satellites by igneous activity of low melting point NH3-H2O magma heated radiogenically is presented. An initial state of the inner satellites is modeled as a homogeneous mixture of particulate silicates and ices. Conductive transport is assumed to have either combined with heat capacity in a mixture of crystalline phases, or to have been reduced by the presence of dust, defects, vitreous or amorphous phases, and clathrates. The extent to which a eutectic melt could form is calculated in terms of the volume percentage of melt, with all heating above 175 K going toward overcoming the latent heat of the eutectic mix. Mimas and Enceladus were treated as free from radiogenic heat sources, which were significant for Tethys, Dione, Rhea, and Iapetus. The migrations of inner materials to form surface structures and seal off the interiors of the moons are described.

Stevenson, D. J.↗

NASA NTRS1986

Holographic optical interconnects for VLSI

This paper introduces new applications and design trade-offs anticipated for free-space optical interconnections of VLSI chips. New implementation s of VLSI functions are described that use the capability of making optical inputs at any point on a chip and take advantage of greater flexibility in on-chip signal routing. These include n-port addressable memories, CPU clock phase distribution, hardware multipliers, and dynamic memory refresh, as well as enhanced testability. Fault tolerance and production yields may be improved by reprogramming the optical imaging system to circumvent defective elements. These attributes, as well as those related to performance alone, will affect the design methodology of future VLSI ICs. This paper focuses on identifying the design issues, their possible solutions, and their impact on VLSI design techniques and, finally, presents some preliminary measurements on various system components.

Bergman, L. A.↗