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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Periodic GFN1-xTB Tight Binding: A Generalized Ewald Partitioning Scheme for the Klopman–Ohno Function

A novel formulation is presented for the treatment of electrostatics in the periodic GFN1-xTB tight-binding model. Periodic GFN1-xTB is hindered by the functional form of the second-order electrostatics, which only recovers Coulombic behavior at large interatomic distances and lacks a closed-form solution for its Fourier transform. We address this by introducing a binomial expansion of the Klopman–Ohno function to partition short- and long-range interactions, enabling the use of a generalized Ewald summation for the solution of the electrostatic energy. This approach is general and is applicable to any damped potential of the form |R n + c| –m . Benchmarks on the X23 molecular crystal dataset and a range of prototypical bulk semiconductors demonstrate that this systematic treatment of the electrostatics eliminates unphysical behavior in the equation of state curves. In the bulk systems studied, we observe a mean absolute error in total energy of 35 meV/atom, comparable to the machine-learned universal force field, M3GNet, and sufficiently precise for structure relaxation. These results highlight the promising potential of GFN1-xTB as a universal tight-binding parametrization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Topical Report – Findings on Subtask 2.7 – Wet ESP and Aerosol Testing at Coal Creek Station

Growing concerns over the impact of CO 2 emissions from combustion sources on global climate change have prompted numerous research and development projects aimed at developing cost-effective technologies for CO 2 capture. One family of technologies being demonstrated at pilot and full scale globally is postcombustion carbon capture (PCCC) systems that employ amine-based solvents. The captured CO 2 can be compressed and permanently stored underground or used for enhanced oil recovery. The proximity of North Dakota’s lignite-fired fleet of power plants to potential CO 2 storage options creates a unique atmosphere for PCCC within the state. However, the unique components present in lignite flue gas present a challenge for large-scale PCCC at North Dakota power plants by contributing to aerosol formation. Aerosols can negatively impact the long-term performance of amine-based solvents for CO 2 capture. Amine-based solvents are volatile, and flue gas particulate provides nucleation sites where amine vapors can condense as aerosols. Because aerosols cannot be easily captured at the column outlet using conventional technologies, the amine-laden aerosols escape the system and lead to accelerated solvent losses. Moreover, particulate components can chemically react with amines to form degradation products that can permanently deactivate the amine, cause fouling, and lead to hazardous emissions. Many of the elements that have been shown to catalyze solvent degradation are present in lignite coals and can exacerbate solvent replacement economics. Understanding this issue is critical to the implementation of solvent-based CO 2 capture systems as applied to lignite-fired generation systems. The Energy & Environmental Research Center (EERC) designed and carried out this project to fully characterize aerosol behavior with various control technologies installed to better optimize aerosol mitigation technology for CO 2 capture. To meet the goal of this project, the following objectives were identified: Determine the effectiveness of a wet electrostatic precipitator (WESP) on mitigating formation of problematic aerosols at Great River Energy’s Coal Creek Station, upstream of the PCCC system. Determine the effectiveness of the Mitsubishi Heavy Industries (MHI) proprietary amine emission reduction unit (AERU) as a postcapture solvent recovery system for reducing aerosol emissions and extending solvent life downstream of the PCCC system. Determine the impact of aerosols on the efficiency and degradation products of both commercial and advanced solvents within the PCCC system. Work was conducted at Coal Creek Station Unit 1 using a slipstream of flue gas from the outlet of the plant’s flue gas desulfurization (FGD) unit. Flue gas was routed through a pilot-scale FGD unit to remove SO 2 to very low levels (~1 ppm) and then through a direct contact cooler (DCC) to further cool the gas and to remove moisture. The gas exiting the DCC was then optionally routed through a WESP before passing to the CO 2 absorber columns. The MHI solvent was used to scrub CO 2 from the slipstream through a set of two absorber columns. The rich solvent was regenerated in a stripper column by heating to drive off captured CO 2 . Flue gas exiting the absorber column was routed to MHI’s proprietary AERU to recover entrained solvent. The system operated using a catch-and-release method where the CO 2 was separated to provide data on the process, but the captured CO 2 was released back into the host site stack. Particulate was measured, collected, and analyzed from multiple locations throughout the pilot-scale system. Unlike the performance observed in prior work, the inlet FGD and DCC did not remove significant particulate matter from the flue gas. This appears to be due to a difference in the nature of the particulate. The DCC seemed to increase particulate size and count, most likely owing to water condensing onto the surfaces of fly ash particles. When the WESP was operated, it achieved >95% particulate capture. Very little particulate matter or indications of solvent were detected at the AERU outlet. When operating with advanced KS 21 solvent, the particulate material at the AERU outlet was even further decreased. Solvent analysis showed that some species derived from flue gas and ash were slowly concentrating in the solvent over the duration of the test. The levels observed were reported to be within expected ranges and were not of concern to MHI. A high-level techno-economic assessment of installing CO 2 capture at Coal Creek Station suggested that, when using a standard monoethanolamine (MEA)-based solution with simple heat integration, the energy penalty to net generation would be 34%. The bulk of this was due to steam losses for regenerating solvent, followed by parasitic electrical demand for CO 2 compression and then by increased parasitic load for pushing flue gas through the absorber column. These demands could be decreased with a more advanced solvent that exhibits lower heat of regeneration and lower pressure drop than does a simple MEA solution. Further energy could be saved with more thorough heat integration to recover useful energy from the steam used for solvent regeneration. Installing a WESP was predicted to increase the cost of electricity by nearly $5/MWh. This would become cost-effective if solvent losses were roughly 10 times the baseline estimate when not using a WESP but could be returned to baseline by installing the WESP. Piping CO 2 for storage in more favorable geology could help with carbon capture and storage economics. Although storing off-site would necessitate construction of a CO 2 transport pipeline, the cost of this pipeline might be more than offset by reducing the number of wells required, the depths of the wells required, and the electrical demand for the CO 2 compressor. Additional factors that favor off-site storage costs include smaller expected CO 2 plume sizes, which translates to less monitoring and fewer landowner agreements. More detailed assessment of the specific geology in the region under and around Coal Creek Station would be needed to accurately assess the costs and benefits of different storage site options. This subtask was cofunded through the Energy & Environmental Research Center–U.S. Department of Energy Joint Program on Research and Development for Fossil Energy-Related Resources Cooperative Agreement No. DE-FE0024233. Nonfederal funding was provided by the North Dakota Industrial Commission.

Strege, Joshua↗
DOE OSTI2022

Thermodynamic and electrical transport properties of UTe 2 under uniaxial stress

Despite intense experimental efforts, the nature of the unconventional superconducting order parameter of UTe 2 remains elusive. This puzzle stems from reports of either a single or a double superconducting transition at ambient pressure as well as a complex pressure-temperature phase diagram. To address this issue, we measured the heat capacity and electrical resistivity of UTe 2 under compressive uniaxial stress σ applied along different crystallographic directions. We find that the critical temperature T c of the single observed bulk superconducting transition decreases with σ along [100] and [110] but increases with σ along [001]. Aside from its effect on T c , c-axis stress leads to a significant piezoresistivity. Importantly, an in-plane shear stress σ xy does not induce any observable splitting of the superconducting transition over a stress range of σ xy ≈ 0.17GPa. Furthermore, this result suggests that the superconducting order parameter of UTe 2 may be single component at ambient pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Suppression of metal-to-insulator transition and stabilization of superconductivity by pressure in Re 3 Ge 7

The effect of pressure on the low-temperature states of the Re 3 ⁡Ge 7 is investigated by both electrical and Hall resistance and magnetization measurements. At ambient pressure, the temperature-dependent resistance of Re 3 ⁡Ge 7 behaves quasilinearly from room temperature down to 60 K, then undergoes a two-step metal-to-insulator transition (MIT) at temperatures T 1 =59.4K and T 2 =58.7K, which may be related to a structural phase transition or occurrence of charge-density wave ordering. Upon applying pressure, the two-step (T 1 ,T 2 ) MIT splits into three steps (T 1 ,T 2 . and T 3 ) above 1 GPa, and all traces of MITs are fully suppressed by ~8 GPa. Subsequently, the onset of bulk superconductivity (SC) occurs between 10.8 and 12.2 GPa and persists to our highest pressure of 26.8 GPa. At 12.2 GPa the superconducting transition temperature, T c , and upper critical field, H c ⁢2 reach the maximum of T c (onset) ~5.9 K and H c ⁢2 (1.8 K) ~14 kOe. Finally, our results not only present the observation of SC under high pressure in Re 3 ⁡Ge 7 but also delineate the interplay between SC and other competing electronic states by creating a T-p phase diagram for this potentially topologically nontrivial system Re 3 ⁡Ge 7 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

A model for discrete fracture-clay rock interaction incorporating electrostatic effects on transport

Abstract A model based on the code CrunchClay is presented for a fracture-clay matrix system that takes electrostatic effects on transport into account. The electrostatic effects on transport include those associated with the development of a diffusion potential as captured by the Nernst-Planck equation, and the formation of a diffuse layer bordering negatively charged clay particles within which partial anion exclusion occurs. The model is based on a dual continuum formulation that accounts for diffuse layer and bulk water pore space, providing a more flexible framework than is found in the classical mean electrostatic potential models. The diffuse layer model is obtained by volume averaging ion concentrations in the Poisson-Boltzmann equation, but also includes the treatment of longitudinal transport within this continuum. The calculation of transport within the bulk and diffuse layer porosity is based on a new formulation for the Nernst-Planck equation that considers averaging of diffusion coefficients and accumulation factors at grid cell interfaces. Equations for function residuals and the associated Jacobian matrix are presented such that the system of nonlinear differential-algebraic equations can be solved with Newton’s method. As an example, we consider a 2D system with a single discrete fracture within which flow and advective transport occurs that is coupled to diffusion in the clay-rich matrix. The simulation results demonstrate the lack of retardation for anions (e.g., 36 Cl − ) of the contaminant plume within the fracture flow system because they are largely excluded from the charged clay rock, while the migration of cations (e.g., 90 Sr ++ ) is more strongly attenuated. The diffusive loss of divalent cations in particular from the fracture is accentuated by their accumulation in the diffuse layer within the clay-rich matrix.

58 GEOSCIENCES↗
NASA NTRS1997

Force Balance and Substorm Effects in the Magnetotail

A model of the quiet time middle magnetotail is developed using a consistent orbit tracing technique. The momentum equation is used to calculate geocentric solar magnetospheric components of the particle and electromagnetic forces throughout the current sheet. Ions generate the dominant x and z force components. Electron and ion forces almost cancel in the y direction because the two species drift earthward at comparable speeds. The force viewpoint is applied to a study of some substorm processes. Generation of the rapid flows seen during substorm injection and bursty bulk flow events implies substantial force imbalances. The formation of a substorm diversion loop is one cause of changes in the magnetic field and therefore in the electromagnetic force. It is found that larger forces are produced when the cross-tail current is diverted to the ionosphere than would be produced if the entire tail current system simply decreased. Plasma is accelerated while the forces are unbalanced resulting in field lines within a diversion loop becoming more dipolar. Field lines become more stretched and the plasma sheet becomes thinner outside a diversion loop. Mechanisms that require thin current sheets to produce current disruption then can create additional diversion loops in the newly thinned regions. This process may be important during multiple expansion substorms and in differentiating pseudoexpansions from full substorms. It is found that the tail field model used here can be generated by a variety of particle distribution functions. However, for a given energy distribution the mixture of particle mirror or reflection points is constrained by the consistency requirement. The study of uniqueness also leads to the development of a technique to select guiding center electrons that will produce charge neutrality all along a flux tube containing nonguiding center ions without the imposition of a parallel electric field.

Kaufmann, Richard L.↗
DOE OSTI2023

Atomic layer etching (ALE) of III-nitrides

Atomic layer etching (ALE) was performed on (Al, In, Ga)N thin films using a cyclic process of alternating Cl 2 gas absorption and Ar + ion bombardment in an inductively coupled plasma etcher system. The etch damage was characterized by comparing photoluminescence of blue single quantum well light-emitting diodes before and after the etch as well as bulk resistivities of etched p-doped layers. It was found that etched surfaces were smooth and highly conformal, retaining the step-terrace features of the as-grown surface, thus realizing ALE. Longer exposures to the dry etching increased the bulk resistivity of etched surfaces layers slightly, with a damaged depth of ∼55 nm. With further optimization and damage recovery, ALE is a promising candidate for controlled etching with atomic accuracy. Finally, it was found that Al 0.1 Ga 0.9 N acts as an etch barrier for the ALE etch, making it a suitable etch to reveal buried V-defects in III-nitride light emitting diodes.

Atomic-layer etching↗
DOE OSTI2023

Drude weights in one-dimensional systems with a single defect

Ballistic transport of a quantum system can be characterized by Drude weight, which quantifies the response of the system to a uniform electric field in the infinitely long timescale. The Drude weight is often discussed in terms of the Kohn formula, which gives the Drude weight by the derivative of the energy eigenvalue of a finite-size system with the periodic boundary condition in terms of the Aharonov-Bohm flux. Recently, the Kohn formula is generalized to nonlinear responses. However, the nonlinear Drude weight determined by the Kohn formula often diverges in the thermodynamic limit. In order to elucidate the issue, in this work we examine a simple example of a one-dimensional tight-binding model in the presence of a single defect at zero temperature. We find that its linear and nonlinear Drude weights given by the Kohn formula (i) depend on the Aharonov-Bohm flux and (ii) diverge proportionally to a power of the system size. Here, we argue that the problem can be attributed to different order of limits. The Drude weight according to the Kohn formula (“Kohn-Drude weight”) indicates the response of a finite-size system to an adiabatic insertion of the Aharonov-Bohm flux. While it is a well-defined physical quantity for a finite-size system, its thermodynamic limit does not always describe the ballistic transport of the bulk. The latter should be rather characterized by a “bulk Drude weight” defined by taking the thermodynamic limit first before the zero-frequency limit. While the potential issue of the order of limits has been sometimes discussed within the linear response, the discrepancy between the two limits is amplified in nonlinear Drude weights. We demonstrate the importance of the low-energy excitations of O(1/L), which are excluded from the Kohn-Drude weight, in regularizing the bulk Drude weight.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

PtCoO 2 for Scaled Interconnects

Copper (Cu) interconnects are an increasingly important bottleneck in integrated circuits due to energy consumption and latency caused by the notable increase in Cu resistivity as dimensions decrease, primarily due to electron scattering at surfaces. Herein, the potential of a directional conductor, PtCoO 2 , which has a low bulk resistivity and a distinctive anisotropic structure that mitigates electron surface scattering is showcased. Thin films of PtCoO 2 of various thicknesses are synthesized by molecular beam epitaxy (MBE) coupled with a postdeposition annealing process and the superior quality of PtCoO 2 films is demonstrated by multiple characterization techniques. The thickness‐dependent resistivity curve illustrates that PtCoO 2 significantly outperforms effective Cu (Cu with TaN barriers) and Ru in resistivity below 20.0 nm with a more than 6x reduction compared to effective Cu below 6.0 nm, having a value of only 6.32 μΩ cm at 3.3 nm. It is determined that grain boundary scattering can still be improved for even lower resistivities in this material system through a combination of experiments and theoretical simulations. PtCoO 2 is therefore a highly promising alternative material for future interconnect technologies promising lower resistivities, better stability, and significant improvements in energy efficiency and latency for advanced integrated circuits.

Li, Yansong [Department of Electrical Engineering ↗
DOE OSTI2024

From Chills to Thrills: Revolutionizing Energy Efficiency and Load Flexibility in Supermarket Refrigeration

Open-vertical medium-temperature refrigerated display cases comprise nearly 50% of total case lineups in a typical supermarket, with more than 80% of their cooling load attributed to infiltration of warm and moist air from the surrounding space. The infiltration takes place across the air curtain system of the display case. While the air curtain acts as a thermal shield and as a cooling mechanism to maintain product temperature, it also entrains large amounts of heat and moisture from the adjacent space. Additionally, from food safety and quality standpoints, these fixtures are vulnerable to electric outages and traditionally cannot participate in load flexibility events. This paper describes key features of an innovative design of a self-contained, water-cooled, medium-temperature, open-vertical display case. The novel concept will eliminate the inefficient air curtain system and incorporate a hybrid radiant and low-airflow convective cooling design with a thermal-energy-storage-coupled heat exchanger integrated into the refrigeration circuit. The focus of this paper is on evaluating the thermal performance of the novel hybrid design in maintaining target product temperature. It presents thermal performance findings from thermo-fluid system modeling and robust state-of-the-art laboratory experiments used to validate those models. Load flexibility attributes from thermal energy storage are not discussed. A controlled-environment chamber at the National Renewable Energy Laboratory was leveraged to validate the thermal performance of the novel technology. Final results from bench-scale experiments indicate the proposed design maintained mean product temperatures within food safety guidelines.

commercial refrigeration↗
DOE OSTI2024

Grid Interactive Micro-Distributed Refrigerated Display Case

Open-vertical medium-temperature refrigerated display cases comprise nearly 50% of total case lineups in a typical supermarket, with more than 80% of their cooling load attributed to infiltration of warm and moist air from the surrounding space. The infiltration takes place across the air curtain system of the display case. While the air curtain acts as a thermal shield and as a cooling mechanism to maintain product temperature, it also entrains large amounts of heat and moisture from the adjacent space. Additionally, from food safety and quality standpoints, these fixtures are vulnerable to electric outages and traditionally cannot participate in load flexibility events. This paper describes key features of an innovative design of a self-contained, water-cooled, medium-temperature, open-vertical display case. The novel concept will eliminate the inefficient air curtain system and incorporate a hybrid radiant and low-airflow convective cooling design with a thermal-energy-storage-coupled heat exchanger integrated into the refrigeration circuit. The focus of this paper is on evaluating the thermal performance of the novel hybrid design in maintaining target product temperature. It presents thermal performance findings from thermo-fluid system modeling and robust state-of-the-art laboratory experiments used to validate those models. Load flexibility attributes from thermal energy storage are not discussed. A controlled-environment chamber at the National Renewable Energy Laboratory was leveraged to validate the thermal performance of the novel technology. Final results from bench-scale experiments indicate the proposed design maintained mean product temperatures within food safety guidelines.

commercial refrigeration↗
DOE OSTI2024

From Chills to Thrills: Revolutionizing Energy Efficiency and Load Flexibility in Supermarket Refrigeration: Preprint

Open-vertical medium-temperature refrigerated display cases comprise nearly 50% of total case lineups in a typical supermarket, with more than 80% of their cooling load attributed to infiltration of warm and moist air from the surrounding space. The infiltration takes place across the air curtain system of the display case. While the air curtain acts as a thermal shield and as a cooling mechanism to maintain product temperature, it also entrains large amounts of heat and moisture from the adjacent space. Additionally, from food safety and quality standpoints, these fixtures are vulnerable to electric outages and traditionally cannot participate in load flexibility events. This paper describes key features of an innovative design of a self-contained, water-cooled, medium-temperature, open-vertical display case. The novel concept will eliminate the inefficient air curtain system and incorporate a hybrid radiant and low-airflow convective cooling design with a thermal-energy-storage-coupled heat exchanger integrated into the refrigeration circuit. The focus of this paper is on evaluating the thermal performance of the novel hybrid design in maintaining target product temperature. It presents thermal performance findings from thermo-fluid system modeling and robust state-of-the-art laboratory experiments used to validate those models. Load flexibility attributes from thermal energy storage are not discussed. A controlled-environment chamber at the National Renewable Energy Laboratory was leveraged to validate the thermal performance of the novel technology. Final results from bench-scale experiments indicate the proposed design maintained mean product temperatures within food safety guidelines.

commercial refrigeration↗
DOE OSTI2022

Using Energy Storage-Based Grid Forming Inverters for Operational Reserve in Hybrid Diesel Microgrids

In remote arctic communities, where access to a bulk electrical grid interconnection is not available, the implementation of islanded microgrids has been the most viable way to produce and distribute electricity services to their inhabitants. Historically, these islanded grids have relied primarily on diesel generators or hydropower resources to supply the baseload. However, this practice can result in increased expense due to the high costs associated with fuel transportation and the significant amounts of on-site storage necessary when fuel transportation is unavailable during winter months. In order to mitigate this problem, arctic microgrids have started to transition to a hybrid-source operational mode by incorporating renewable energy sources that are inherently variable in nature, such as wind or solar. Due to their highly stochastic behavior, these hybrid-source islanded microgrids can pose potential issues related to power quality due to introduction of rapid net load fluctuations and inability of diesel generators to respond rapidly. In addition, non-firm stochastic sources can require significant idling diesel generator resources to serve as spinning reserves, which is inefficient and wasteful. This work studies the problems that may arise in the transient dynamics of a real-world hybrid diesel microgrid when subjected to a loss of wind generation. Moreover, this work proposes a transition from a diesel spinning reserve to a battery energy-storage system (BESS) operating reserve scheme. The study of the proposed transition is important in establishing the fundamental implication of transient dynamics and the potential benefits of integrating a BESS as a spinning reserve in terms of stability, frequency nadir, and transient voltage deviation. The methods to investigate and validate the transient dynamics relied on both electromagnetic simulation models of GFMIs and a commercially available GFMI in an experimental power hardware-in-the-loop setup. The simulation results showed that the proposed operating reserve scheme improves the power quality of the system in terms of voltage deviation and frequency nadir when the microgrid is subjected to a loss of wind generation scenario. Depending on the simulation cases, adding a GFMI reduced the frequency nadir between 65.3% and 86.7%. Moreover, the reductions in the voltage deviations improved between 3.6% and 23.0%. From these results it can be concluded that the integration of a GFMI can reduce the frequency nadir in a hybrid diesel microgrid, and in turn, reduce diesel consumption, which improves system reliability while reducing fuel expenses. Furthermore, the novelty of this work relies on the fact that the offline simulation results were validated using a power hardware-in-the-loop platform that incorporated a 100 kVA commercially available GFMI as the device under test.

Hernandez-Alvidrez, Javier↗
NASA NTRS2014

Experimental Investigations of the Physical and Optical Properties of Individual Micron/Submicron-Size Dust Grains in Astrophysical Environments

Dust grains constitute a significant component of matter in the universe, and play an important and crucial role in the formation and evolution of the stellar/planetary systems in interstellar dust clouds. Knowledge of physical and optical properties of dust grains is required for understanding of a variety of processes in astrophysical and planetary environments. The currently available and generally employed data on the properties of dust grains is based on bulk materials, with analytical models employed to deduce the corresponding values for individual small micron/submicron-size dust grains. However, it has been well-recognized over a long period, that the properties of individual smallsize dust grains may be very different from those deduced from bulk materials. This has been validated by a series of experimental investigations carried out over the last few years, on a laboratory facility based on an Electrodynamic Balance at NASA, which permits levitation of single small-size dust grains of desired composition and size, in vacuum, in simulated space environments. In this paper, we present a brief review of the results of a series of selected investigations carried out on the analogs of interstellar and planetary dust grains, as well as dust grains obtained by Apollo-l1-17 lunar missions. The selected investigations, with analytical results and discussions, include: (a) Direct measurements of radiation on individual dust grains (b) Rotation and alignments of dust grains by radiative torque (c) Charging properties of dust grains by: (i) UV Photo-electric emissions (ii) Electron Impact. The results from these experiments are examined in the light of the current theories of the processes involved.

Abbas, M. M.↗
DOE OSTI2021

Structure of Molten Alkali Chlorides at Charged Interfaces and the Prediction and Interpretation of Their X-ray Reflectivity

The fundamental properties of molten salts have been the subject of research that spans a century. Yet, in the past few years, there has been an unprecedented surge in interest for these systems in the bulk and under confinement by walls and interfaces including under applied potentials. This is driven by the prospect of exciting and very practical energy technologies, including those in the solar and nuclear fields. This article sets to answer two simple but fundamental questions. How does the liquid structure of alkali chlorides change at a real interface when it is charged? Also, how would such changes on the liquid side of the interface be detected in X-ray reflectivity experiments? We use an interface mimicking conductive diamond, which because of its lattice spacing, is an excellent choice for reflectivity experiments. The reason for our interest in X-ray reflectivity is that, as opposed to electrochemical measurements alone, this is likely the only technique in which atomic level information at the liquid side of the interface can be gained under the extreme temperature environments of molten salts. As it will become apparent, the interpretation of reflectivity results in terms of atomic positions is complex when multiple species with different X-ray contrasts on the liquid side are considered. A theoretical scheme termed “the peaks and antipeaks analysis of reflectivity” originally introduced in our prior work (J. Phys. Chem. C2019, 123 (8), 4914–4925) is expanded to interpret the structural changes at the interface as a function of applied electrical bias.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A Data Processing Pipeline To Extract A Knowledge Graph From Heterogeneous Data For Socio-technical Analysis Of Critical Infrastructure Influence

The code is written in Python and consists of the following pipeline that is implemented in Apache Airflow. This pipeline intends to understand the companies that are directly or indirectly involved with a type of critical infrastructure system at some point in that system's lifecycle. The pipeline takes a configuration file that specifies a list of initial companies to consider, a geographic region of interest, and a set of SEC form types as well as other data sources (e.g. CrunchBase) from which to extract entities and relations. There are four main components to this pipeline as currently implemented: Entity Extraction, Network Construction, Analysis, and Visualization. First, Entity Extraction, is implemented as the `topear-extract_organizations` Apache Airflow workflow. Given an initial query that specifies a geographic region of interest and a time interval, the software will extract CI facilities of interest and organizations that have a direct influence relationship to those facilities (e.g. ownership). During the course of the LDRD, we focused on Electric Vehicle charging stations and this information is available via the Department of Energy (DOE) database on fueling stations maintained by NREL. Within the context of the DOE CESER project, we have focused on Battery Energy Storage Systems (BESS). Second, the Network Extraction component will iteratively construct a social network graph given the set of organizations and people extracted in the previous step. Organizations (and eventually People if desired) are then fed as a query to the `topgear-construct_social_network` Apache Airflow workflow which given a set of initial companies and data sets (e.g. SEC EDGAR form types, OpenCorporates, Crunchbase). This Airflow workflow will iteratively query such data sources to discover relationships with new organizations and people. For example, this module can iteratively query SEC EDGAR for metadata that documents the number of each type of form for the given set of companies and their location. This forms metadata represents a catalog of data sources from SEC EDGAR for the extracted social network knowledge graph. The pipeline then downloads these forms from the website and saves them in a build directory for further processing. These documents are then parsed for entities and relations. Again, we note that in additional to SEC data sources, this step can also pull in information on organizations via API services such as CrunchBase and OpenCorporates or bulk data sources. At the end of this step, the resultant social network, the Critical Infrastructure network, and the edges that encode relationships between organizations and CI facilities, form the Adversarial Socio-Technical Network (ASTN) that informs the analysis. Third, the Analysis component processes these generated ASTN. Previously, that has included the ability to compare prevalence of different vendors for a given infrastructure component type across different regions as well as identify common public and private investors across those vendors. This was demonstrated for EV Charging Stations across several different metropolitan areas within an IEEE PES GridEdge publication. More recently, we have looked at ways to identify infrastructure owners and operators of BESS with the most nameplate capacity across different states as well as other indictors of risk resulting from changes in ownership over time. Finally, the Visualization component consists of an HTML/CSS/JS framework by which users can interact geospatial, operational, and organizational relationships across a given portfolio of Critical Infrastructure facilities. The objective is to provide a library of UI/UX modules that can be repurposed for stakeholder-specific dashboards. All of the modules are related via a common event model that enables UI actions in one view to percolate across the other views.

Weaver, Gabriel [Idaho National Laboratory (INL), ↗
NASA NTRS2010

DEM Solutions Develops Answers to Modeling Lunar Dust and Regolith

With the proposed return to the Moon, scientists like NASA-KSC's Dr. Calle are concerned for a number of reasons. We will be staying longer on the planet's surface, future missions may include dust-raising activities, such as excavation and handling of lunar soil and rock, and we will be sending robotic instruments to do much of the work for us. Understanding more about the chemical and physical properties of lunar dust, how dust particles interact with each other and with equipment surfaces and the role of static electricity build-up on dust particles in the low-humidity lunar environment is imperative to the development of technologies for removing and preventing dust accumulation, and successfully handling lunar regolith. Dr. Calle is currently working on the problems of the electrostatic phenomena of granular and bulk materials as they apply to planetary surfaces, particularly to those of Mars and the Moon, and is heavily involved in developing instrumentation for future planetary missions. With this end in view, the NASA Kennedy Space Center's Innovative Partnerships Program Office partnered with OEM Solutions, Inc. OEM Solutions is a global leader in particle dynamics simulation software, providing custom solutions for use in tackling tough design and process problems related to bulk solids handling. Customers in industries such as pharmaceutical, chemical, mineral, and materials processing as well as oil and gas production, agricultural and construction, and geo-technical engineering use OEM Solutions' EDEM(TradeMark) software to improve the design and operation of their equipment while reducing development costs, time-to-market and operational risk. EDEM is the world's first general-purpose computer-aided engineering (CAE) tool to use state-of-the-art discrete element modeling technology for the simulation and analysis of particle handling and manufacturing operations. With EDEM you'can quickly and easily create a parameterized model of your granular solids system. Computer-aided design (CAD) models of real particles can be imported to obtain an accurate representation of their shape. EDEM(TradeMark) uses particle-scale behavior models to simulate bulk solids behavior. In addition to particle size and shape, the models can account for physical properties of particles along with interaction between particles and with equipment surfaces and surrounding media, as needed to define the physics of a particular process.

Dunn, Carol Anne↗
DOE OSTI2021

PNNL ARENA Cable Motor Test Bed Update

A major focus of the Light Water Reactor Sustainability (LWRS) Cable Nondestructive Examination (NDE) 2021 research is to acquire new equipment and integrate it with existing NDE instruments for a cable motor test bed which has been dubbed the Accelerated and Real Time Experimental Nodal Analysis or “ARENA”. All the primary components have been received and are being staged in the 2410 Stevens building on PNNL’s Richland campus. Building modifications to support a plug-in 480VAC receptacle have been completed and details of the system operating procedure (SOP) are in review. The approved SOP is required before the system is energized but is expected before July 2021. The ARENA system will support planned cable tests for 2021 and beyond that cannot conveniently be performed with on-site installations of cable test equipment including: (1) NDE Tests including Frequency Domain Reflectometry (FDR), Time Domain Reflectometry (TDR), Tan Delta (TD) Impedance measurements, Low Frequency Dielectric Spectroscopy (DS) measurements, standard multi-meter resistance checks, withstand tests and other bulk and distributed tests from the instrument panel with and without motors connected. (2) Online energized live wire tests using partial discharge instruments and LIVE-WIRE spread-spectrum TDR instruments. (3) Cable tests with partially submerged cable segments (including ability to submerge live cable segments). (4) Cable tests with partially or completely thermally aged segments (including ability to expose energized cable segments to thermal aging and use online monitoring instruments to monitor cable performance. (5) Ability to introduce low resistance simulations of connector or splice faults to off-line and on-line instrument setups.

42 ENGINEERING↗