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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 397 records · Page 22

liionpack: A Python package for simulating packs of batteries with PyBaMM

Electrification of transport and other energy intensive activities is of growing importance as it provides an underpinning method to reduce carbon emissions. With an increase in reliance on renewable sources of energy and a reduction in the use of more predictable fossil fuels in both stationary and mobile applications, energy storage will play a pivotal role and batteries are currently the most widely adopted and versatile form. Therefore, understanding how batteries work, how they degrade, and how to optimize and manage their operation at large scales is critical to achieving emission reduction targets. The electric vehicle (EV) industry requires a considerable number of batteries even for a single vehicle, sometimes numbering in the thousands if smaller cells are used, and the dynamics and degradation of these systems, as well as large stationary power systems, is not that well understood. As increases in the efficiency of a single battery become diminishing for standard commercially available chemistries, gains made at the system level become more important and can potentially be realised more quickly compared with developing new chemistries. Mathematical models and simulations provide a way to address these challenging questions and can aid the engineer and designers of batteries and battery management systems to provide longer lasting and more efficient energy storage systems.

25 ENERGY STORAGE↗

Early Career Researcher Support for Foundations of Molecular Modeling and Simulation Conference

This project enabled 14 early career researchers, including graduate students and postdocs, to attend the 8th triennial conference on Foundations of Molecular Modeling and Simulation (FOMMS 2022), which took place in Delavan, WI (Lake Geneva area), from July 17 to 21, 2022. Molecular-level modeling and simulation, which serve as critical tools for advancing science and engineering in a myriad of applications, were at the forefront of discussions. These ranged from the design of new materials for various energy applications to insights into the interaction between drug molecules and protein receptors within the body.

97 MATHEMATICS AND COMPUTING↗

An Analytical Tool to Evaluate Defect Thermodynamics of (La,Ba)Fe1-xMxO3-δ Perovskites for Solid-Oxide Cell Applications

A modeling tool of the defect thermodynamics of (La,Ba)Fe1-xMxO3-δ perovskites which includes energetic information about oxygen vacancy formation, hydration, hydride formation, and charge disproportionation reactions has been developed1. This tool incorporates defect energies and entropies expressed as sixth order polynomial functions to allow refinements of the defect reaction equilibrium constants in the thermodynamic analysis. Calculation of (La,Ba)Fe1-xMxO3-δ Brouwer diagrams as a function of pO2/pH2O and pH2/H2O in a range of temperatures of interest is facilitated by this modeling tool. The results obtained can provide direct guidance how the electronic and ionic defect concentrations of the triple conducting perovskite materials can be used to optimize performance of solid oxide cells for energy applications. The impact of magnetic and electronic structures of the perovskites on the defect reaction energies and entropies as obtained from density function theory modeling and the role played by hydride defect species will also be discussed.

Lee, Yueh-Lin↗

Effects of electron irradiation on high temperature superconductors and contacts to high temperature superconductors

The discovery of a new class of ceramic superconductors with transition temperatures above liquid nitrogen has opened the doors for exciting space applications. Energy storage, pointing maneuvers, magnetic shielding, and sensitive detection of electromagnetic radiation are some of the longer term possible applications. One near term application involves low electrical resistance, high thermal resistance connections between a detector operating at approximatly or equal to 4 and the electronics operating at approximatly or equal to 77 K. The new high temperature superconductors could accomplish this providing the necessary electrical connections to the ground plane while isolating the system thermally, thus prolonging the life of the mission. With such possibilities it is clearly of value to study the effects of radiation that would be experienced during a typical space mission. In this work we focused specifically on the effects of the electron radiation environment.

Caton, Randall↗

Transforming Energy Through Computational Excellence: High-Performance Computing for Energy Innovation

The challenges associated with energy efficiency of manufacturing and advanced materials often cannot be addressed through experimentation alone, whether because of scale, complexity, or practicality. High-performance computing (HPC) enables fast tackling of these challenges in the manufacturing sector - vital to achieving net-zero carbon emissions by 2050. The National Renewable Energy Laboratory (NREL) and industry partners leverage HPC to apply advanced modeling, simulation, and data analysis to improve manufacturing efficiency, explore new materials for energy applications, and develop technologies to manage carbon across the life cycle. From improving additive manufacturing processes to increasing the energy efficiency of jet-engine components, advanced computing can help manage emissions produced by manufacturing in a wide variety of ways.

advanced materials↗

Nuclear waste reduction: Exploring new pathways one step at a time

In my home country of Venezuela, nuclear energy is not a topic that attracts much attention. The government briefly oversaw some nuclear energy programs during the 1950s, but currently there are no active nuclear power facilities in the country. In fact, the Venezuelan government signed and ratified the treaty of the prohibition of nuclear weapons in 2021, which states that Venezuela has never owned, possessed or controlled nuclear weapons or programs of any kind. When I moved to the United States, however, nuclear energy became an extremely relevant topic. In the 1940s, the U.S. government established and oversaw the Manhattan Project to build atomic bombs for use in World War II. After the war, the government encouraged scientists to use this information on nuclear reactions to develop nuclear energy for peaceful civilian purposes instead.1 During these early days of nuclear research, there were no formal regulatory standards for nuclear waste management. Policies usually were self-regulated and often created based on existing policies of disposal for non-nuclear waste.2 As a result, there were instances of nuclear waste leaching into the environment and affecting local communities. So, much research has been conducted since then to characterize and store nuclear waste safely and securely.3 I first became interested in nuclear energy during my undergraduate studies when I worked on a project involving ligand synthesis to help extract actinides from nuclear waste. I then studied electrochemistry in molten salt systems for nuclear energy applications during my Ph.D. As I approached graduation, I started looking into national laboratories that have programs involving nuclear energy and waste management. At Idaho National Laboratory (INL), the focus is more on applied processes and how nuclear energy can be innovated to realize next-generation reactor design and technologies. This focus led me to apply for a Seaborg distinguished postdoctoral position at INL, for which I was chosen based on my proposal of a way to improve nuclear waste recycling. To understand my proposal, we must familiarize ourselves with the makeup of nuclear waste. After uranium dioxide is used as nuclear fuel in a reactor, the fuel matrix is then characterized by various fission products, including rare earth elements, alkali and alkaline earths, and actinides. Some of these fission products can potentially be recovered through pyroprocessing, 4 which involves the electrochemical dissolution of the used nuclear fuel in a molten chloride salt mixture at high temperatures. Though some of the fission products can be easily recovered—for example, uranium is reduced onto an inert cathode by applied potentials—numerous other fission products such as rare earth elements are difficult to recover due to their multivalent oxidation states and side reactions.5 To improve the recovery efficiency of rare earth elements specifically, I proposed investigating the fundamental interactions between rare earth elements in the molten chloride salt and their metallic form (Figure 1). The kinetic pathways and the chemical reactions of these elements, which will be elucidated through spectro-electrochemistry at high temperatures, will give insights on how the recovery efficiency can be improved. Although my research focuses on fundamental science, it will benefit the applied process by generating new scientific knowledge and closing the gap for efficient recycling of the waste: one step at a time.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Study of Ionic Mass Transport in Non-Conventional Electrolytes for Energy Storage and Carbon Capture Applications

In the field of energy storage, electrolytes are the materials or liquids used to transport ions or redox active chemicals to facilitate an electrochemical process. Conventional electrolytes are the most common form of electrolyte used and consist of salts dissolved in a liquid solvent medium. While conventional electrolytes are generally inexpensive and work well with lithium-ion batteries, they have many shortfalls however, such as corrosion of the cell, flammability, toxicity, price, and incompatibility with other metals. This project investigates the fundamental properties in nonconventional electrolyte systems with an initial focus on eutectics being made. Using electrochemical methods ( Cyclic Voltammetry (CV), Impedance, Conductance, etc.), we are studying the study of electrolyte systems containing ions used for thermal, chemical, or electrochemical energy storage such as Li + , Mg 2+ , Na + , K + , Al 3+ , CO 3 2- , Cl - , and O 2- . This research looks at how ion mobility effects the electrochemical characteristics and properties in green energy applications.

25 ENERGY STORAGE↗

Sonochemical synthesis of carbon dots, mechanism, effect of parameters, and catalytic, energy, biomedical and tissue engineering applications

Carbon-based nanomaterials are gaining more and more interest because of their wide range of applications. In this study, carbon dots (CDs) have shown exclusive interest due to unique and novel physicochemical, optical, electrical, and biological properties. Since their discovery, CDs became a promising material for wide range of research applications from energy to biomedical and tissue engineering applications. At same time several new methods have been developed for the synthesis of CDs. Compared to many of these methods, the sonochemical preparation is a green method with advantages such as facile, mild experimental conditions, green energy sources, and feasibility to formulate CDs and doped CDs with controlled physicochemical properties and lower toxicity. In the last five years, the sonochemically synthesized CDs were extensively studied in a wide range of applications. In this review, we discussed the sonochemical assisted synthesis of CDs, doped CDs and their nanocomposites. In addition to the synthetic route, we will discuss the effect of various experimental parameters on the physicochemical properties of CDs; and their applications in different research areas such as bioimaging, drug delivery, catalysis, antibacterial, polymerization, neural tissue engineering, dye absorption, ointments, electronic devices, lithium ion batteries, and supercapacitors. This review concludes with further research directions to be explored for the applications of sonochemical synthesized CDs.

36 MATERIALS SCIENCE↗

CALPHAD-based Bayesian optimization to accelerate alloy discovery for high-temperature applications

Two crucial properties influencing the performance of high-temperature alloys are coefficient of thermal expansion (CTE) and phase constitution. It is desirable to have alloys with low CTE, which reduces CTE mismatch with the surface oxide and the likelihood of oxide spallation. Reducing the amount of brittle intermetallic phases such as Sigma (σ) enhances alloy ductility and processability. Here, we propose a multi-objective Bayesian Optimization (BO) model to simultaneously minimize CTE (at an operational temperature of 1150 °C) and T σ (temperature when the Sigma phase completely dissolves in the metal matrix), properties which are obtained from high-throughput CALculation of PHAse Diagrams (CALPHAD). The model successfully identifies several alloys with CTE ≤ 2 × 10 –5 /K and T σ ≤ 500 °C by exploring just 7% of the nickel–chromium–cobalt–aluminum–iron (Ni–Cr–Co–Al–Fe) composition space. Such multi-objective alloy design frameworks can be used to inform additive manufacturing experiments and accelerate alloy discovery for high-temperature energy applications.

36 MATERIALS SCIENCE↗

Driven resonant current amplification in self-organized plasma configurations with uniform λ and plasma pressure confinement

Driven resonant current amplification in uniform λ=$^{μoJ}_{B}$, self-organized plasma configurations with plasma pressure confinement is studied. This work extends previous analyses of force-free states (J ∥ B) to equilibria with plasma pressure gradients (∇P = J × B ≠ 0). An analytical treatment shows that in equilibria with uniform λ and a plasma pressure gradient that varies linearly with poloidal magnetic flux, driven resonances are either downshifted or upshifted from their force-free values. Additionally, a modification of off resonance current amplification is observed in pressure confining equilibria. Computational results add support to analytical predictions, and also include driven resonance behavior with equilibrium profiles not considered analytically. Furthermore, these results suggest not only persistence, but also modification of driven resonant current amplification in sustained spheromak configurations with plasma pressure confinement when compared to force-free states. By providing a basis for the existence of driven, high current amplification, pressure confining equilibria, this work provides insight into the accessibility of sustained spheromak states of most interest for potential fusion energy applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Lessons Learned Using in-situ TEM Liquid Corrosion of Al Alloys

Al and Al alloys are of interest in energy applications due to their strength and low weight [1] in addition to their electrochemical properties for aluminum-air batteries for energy storage [2]. However, Al alloys also are susceptible to corrosion in a variety of environments including liquid electrolytes and in solar panels [3], which has led to a great deal of research to understand and improve corrosion resistance in these materials. Al metal forms a native, passivating oxide layer in the presence of ambient air, which slows corrosion initiation. However, pitting still occurs as this protective layer breaks down in the presence of electrolytes. Thin metal Al films were used in these experiments to observe initiation and growth of pitting, which can be used as an approximation of corrosion initiation behavior in bulk samples.

alluminum alloys↗

In-Situ Monitoring Assisted Large-Scale Additive Manufacturing of Mild Steel and 316L Alloys for Nuclear Application

The Advanced Materials and Manufacturing Technologies (AMMT) Program is aimed at developing cross-cutting technologies in support of a broad range of nuclear reactor parts, and to maintain U.S. leadership in materials and manufacturing technologies for nuclear energy applications. The overarching vision of the AMMT program is to accelerate the development, qualification, demonstration and deployment of advanced materials and manufacturing technologies to enable reliable and economical nuclear energy. One of its three goals is to target big challenges and game-changing technologies, to realize the mission and vision of AMMT program. Based on this context, this multi-year work package focuses on understanding the current state of large-scale additive manufacturing (AM) technology for the deposition of 316L stainless steel materials for final components and mild steel for use in nuclear manufacturing processes. The targeted AM modality is directed energy deposition (DED), capable of fabricating components on the size scale of meters including valves, pumps, impellers. etc. that are challenging or difficult to source, especially when developing new systems or replacing obsolete components. Accordingly, the current writeup aims at providing a baseline literature survey on structure-property relationships in mild steel and 316L alloys. Also, information on preliminary trials to date involving these two alloys show tremendous potential of printing parts having complex geometry and thin- walled structures, such as nuclear valve and Hot isostatic Press (HIP) can, using wire based (Wire Arc Additive Manufacturing and Hybrid Additive Manufacturing) as well as blown powder DED machines. All of this is aimed towards (i) demonstrating the ability to fabricate large components for pressure boundary applications relevant to the nuclear community and nuclear manufacturing technology, and (ii) understanding the effect of different manufacturing technology on AM can production and post HIPed material for nuclear applications. Another target of this writeup is to compile various in-situ monitoring tools that have been incorporated for different DED AM modalities, in order to understand process variability during the entire fabrication process. This can be correlated with processing-structure-property response surfaces and would add confidence around process quality verification and ultimately component certification for nuclear applications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Potassium carbonate decomposition modeling within rotating detonation engines for direct power extraction applications

We report that recently, there has been a significant interest in detonation-based combustion systems, such as rotating detonation engines (RDE), due to potential performance advantages in propulsion and energy applications. This includes improvements in thermodynamic efficiency, inherently high gas velocities, and the possibility of achieving an increase in total pressure (i.e. pressure gain) through the combustion process. Due to approximating a constant volume combustion process, these devices also tend to exhibit extremely high local gas temperatures relative to a comparable constant pressure combustor. These advantages overlap well with desirable performance characteristics of direct power extraction (DPE) technologies, such as a magnetohydrodynamic (MHD) generator. Typically, in DPE systems hot combustion products are seeded with an easily ionizable material such as potassium carbonate (K 2 CO 3 ) in order to boost the electrical conductivity. However, due to the short gas residence times within an RDE, it was unclear whether forming an electrically conductive combustion plasma would be feasible for integration with a downstream MHD generator. A model is presented which describes the heating, decomposition, and ionization of solid K 2 CO 3 particles and aqueous solutions of K 2 CO 3 in water, for a given initial particle diameter. This model was combined with available computational fluid dynamics (CFD) data for an oxygen-methane RDE in a one-way coupled Eulerian-Lagrangian framework to predict particle trajectories and the corresponding heating, decomposition, and ionization histories. Electrical conductivities were computed using a previously developed model, and a method was proposed to determine an equivalent average electrical conductivity. Results show that particle sizes below ~30 µm are able to fully decompose before reaching the exit of the RDE. While the one-way coupled nature of the simulations precluded rigorous evaluation of the effects of seed material on detonability, a substantial temperature reduction is expected at the detonation wave front due to heating and decomposition. A preliminary comparison is presented between the RDE and an equivalent constant pressure adiabatic combustor, showing a potential performance advantage for the RDE.

42 ENGINEERING↗

Optical properties of hydrothermally synthesized Ti 3 C 2 T X MXene quantum dots and their application in biosensor

The remarkable properties of Ti 3 C 2 T X MXene quantum dots (MQDs) highlight their potential in diverse fields, including domains such as biocompatible nanoprobe, ion sensing, energy applications etc. Given their relevance in emerging technologies, a systematic study of their optical properties is crucial. MXene nanosheets were utilized in Acetylcholinesterase (AChE) based biosensors for the detection of organophosphate (OP) pesticides, this suggests there is significant potential for further development of electrochemical biosensor by incorporating MQDs in this field. The synthesis of MQDs has been achieved through various methods, either individually or in combination of methods, including hydrothermal, acoustic microfluidic, electrochemical, ball milling etc. Furthermore, we synthesized Ti 3 C 2 T X MQDs using hydrothermal method and characterized using atomic force microscopy, optical spectroscopy and cyclic voltammetry.

36 MATERIALS SCIENCE↗

Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles GW

Interfaces formed between monolayer transition metal dichalcogenides and (metallo)phthalocyanine molecules are promising in energy applications and provide a platform for studying mixed-dimensional molecule-semiconductor heterostructures in general. An accurate characterization of the frontier energy level alignment at these interfaces is key in the fundamental understanding of the charge transfer dynamics between the two photon absorbers. Here, we employ the first-principles substrate screening GW approach to quantitatively characterize the quasiparticle electronic structure of a series of interfaces: metal-free phthalocyanine (H 2 Pc) adsorbed on monolayer MX 2 (M = Mo, W; X = S, Se) and zinc phthalocyanine (ZnPc) adsorbed on MoX 2 (X = S, Se). Furthermore, we reveal the dielectric screening effect of the commonly used α-quartz (SiO 2 ) substrate on the H 2 Pc:MoS 2 interface using the dielectric embedding GW approach. Our calculations furnish a systematic set of GW results for these interfaces, providing the structure–property relationship across a series of similar systems and benchmarks for future experimental and theoretical studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Lidar-Based Evaluation of HRRR Performance in California’s Diablo Range

The performance of the NOAA High-Resolution Rapid Refresh (HRRR) model for capturing low-level winds near a wind energy production site during summer 2019 is evaluated. This study catalogs the ability of HRRR to predict boundary layer dynamics relevant to wind energy interests over complex terrain, which has presented challenges for weather and energy forecasting. Performance is evaluated by comparing HRRR output to wind-profiling Doppler lidars at Lawrence Livermore National Laboratory Site 300. HRRR captured the diurnal profile of horizontal winds in the observed 150-m layer, despite strong underpredictions (∼4 m s −1 ) during evening and nighttime hours. These underpredictions may be a result of local speedup flows observed by the lidars, which were unresolved in HRRR due to their small spatial extent. HRRR bias magnitude relative to observations was found to be minimal during days with synoptic-scale troughs and strong 850-hPa geopotential gradients, while bias magnitude was maximal during days with synoptic ridging and weak 850-hPa geopotential gradients. To translate wind speed predictions to energy forecasting, generic turbine models were used to estimate power generation for turbines characteristic of the nearby Altamont Pass Wind Resource Area. Results show that HRRR-based energy estimates predicted daytime power generation adequately relative to lidar-based estimates with an 18-h lead time (bias magnitude < 0.4 MW from 0900 to 1400 LT) but overpredicted power during the rest of the diurnal cycle (bias > 1 MW). These results demonstrate conditions under which HRRR performs well for wind energy applications in complex terrain, while highlighting biases that require further investigation to support usage of a high-resolution model for wind energy forecasts.

Boundary layer↗

Energy for lunar resource exploitation

Humanity stands at the threshold of exploiting the known lunar resources that have opened up with the access to space. America's role in the future exploitation of space, and specifically of lunar resources, may well determine the level of achievement in technology development and global economic competition. Space activities during the coming decades will significantly influence the events on Earth. The 'shifting of history's tectonic plates' is a process that will be hastened by the increasingly insistent demands for higher living standards of the exponentially growing global population. Key to the achievement of a peaceful world in the 21st century, will be the development of a mix of energy resources at a societally acceptable and affordable cost within a realistic planning horizon. This must be the theme for the globally applicable energy sources that are compatible with the Earth's ecology. It is in this context that lunar resources development should be a primary goal for science missions to the Moon, and for establishing an expanding human presence. The economic viability and commercial business potential of mining, extracting, manufacturing, and transporting lunar resource based materials to Earth, Earth orbits, and to undertake macroengineering projects on the Moon remains to be demonstrated. These extensive activities will be supportive of the realization of the potential of space energy sources for use on Earth. These may include generating electricity for use on Earth based on beaming power from Earth orbits and from the Moon to the Earth, and for the production of helium 3 as a fuel for advanced fusion reactors.

Glaser, Peter E.↗