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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 91 records · Page 5

A Li-rich layered oxide cathode with negligible voltage decay

With high capacity at low cost, Li- and Mn-rich (LMR) layered oxides are a promising class of cathodes for next generation Li-ion batteries. However, substantial voltage decay during cycling, due to the unstable Li 2 MnO 3 honeycomb structure, is still an obstacle for their practical deployment. Here we report a Co-free LMR Li-ion battery cathode without voltage decay. The material has a composite structure consisting of layered LiTMO 2 and various stacked Li 2 MnO 3 components, where transition metal (TM) ions partially reside in the Li layers of Li 2 MnO 3 , serving as a “cap” to strengthen the stability of the honeycomb structure. This unique capped-honeycomb structure is persistent after high-voltage cycling and prevents TM migration and oxygen loss, as shown by experimental and computational results. Furthermore, this work demonstrates that the long-standing voltage decay problem in LMRs can be effectively eliminated by internally pinning the honeycomb structure, which opens an avenue to developing nextgeneration high-energy cathode materials.

25 ENERGY STORAGE↗

Multi-reward Reinforcement Learning Based Bond-Order Potential to Study Strain-Assisted Phase Transitions in Phosphorene

Here, we introduce a multi-reward reinforcement learning (RL) approach to train a flexible bond-order potential (BOP) for 2D phosphorene based on ab initio training data sets. Our approach is based on a continuous action space Monte Carlo tree search algorithm that is general and scalable and presents an efficient multiobjective optimization scheme for high-dimensional materials design problems. As a proof-of-concept, we deploy this scheme to parametrize multiple structural and dynamical properties of 2D phosphorene polymorphs. Our RL-trained BOP model adequately captures the structure, energetics, transformation barriers, equation of state, elastic constants, and phonon dispersions of various 2D P polymorphs. We use this model to probe the impact of temperature and strain rate on the phase transition from black (α-P) to blue phosphorene (β-P) through molecular dynamics simulations. A decrease in critical strain for this phase transition with increase in temperature is observed, and the underlying atomistic mechanisms are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure

The Massively Parallel Quantum Chemistry (MPQC) program is a 30-year-old project that enables facile development of electronic structure methods for molecules for efficient deployment to massively parallel computing architectures. Here, we describe the historical evolution of MPQC’s design into its latest (fourth) version, the capabilities and modular architecture of today’s MPQC, and how MPQC facilitates rapid composition of new methods as well as its state-of-the-art performance on a variety of commodity and high-end distributed-memory computer platforms.

Peng, Chong↗

Optimal Storage Response to Utility Tariff Structures and Potential Use of Capacity Charges

Energy storage is increasingly being deployed in behind-the-meter use cases, partially in response to falling lithium-ion prices and new utility tariff structures. Utilities are grappling with new tariff design in the presence of distributed energy resources (DER), trying to motivate, fairly price the contribution of, and, in some cases, discourage, certain operation of DER. There are opportunities for energy storage under emerging tariff structures, but utility net load management objectives for storage remain unclear. Diverse tariff structures motivate the use of energy storage to provide one or a combination of: energy arbitrage, energy shifting, solar self-consumption, and import shaving. This paper formulates a linear optimization to demonstrate the optimal storage tariff response, examining customer net load metrics under diverse utility tariff structures, such as time-of-use, net metering, feed-in tariffs, zero export tariffs, and demand charges. A key contribution of this paper is the introduction and examination of a capacity charge as mechanism that can both motivate reductions in both peak import, and exports, along with greater load levelling.

behind-the-meter↗

Strategic Plan: Decrease Critical Minerals Waste Through Enabling Advanced Manufacturing Techniques

In this report we developed a strategic outlook derived from previous findings by our Phase-2 Scorecard Report and the Critical Mineral Evaluation Report. In addition, Phase 2 Materials Scorecards have been developed in 2022 to provide a detailed justification and traceability for the adoption of additively manufactured structural materials and ceramics for nuclear deployment. The report provides a strategic vision to harvest the benefits of reduced material and energy demands by enhanced deployment of advanced manufacturing in nuclear technology. The objective of this report is to address the needs for imminent experimental/computational studies to optimize the deployment of advanced manufacturing for its energy-, cost-, and critical materials saving potentials. We display what further actions are needed to minimize supply risks of critical minerals and to lower the economic vulnerability when implementing the additional nuclear capacity projected by 2050, in support of the U.S. goal of net-zero carbon emission. The critical minerals essential for Gen-IV nuclear technology show either low disruption potential (supply risks) combined with high economic vulnerability, such as: copper, nickel, and chromium; or low supply risks combined with medium economic vulnerability, such as: manganese, molybdenum, tungsten, vanadium, tantalum, and zirconium. Enhancements in quality and yield of critical mineral recycling and the recovery of critical minerals from solid and industrial waste streams are needed to enhance supply security for stainless-steel production and to shift the time to scarcity for society to future years.

36 MATERIALS SCIENCE↗

Atmospheric Boundary Layer-Wind Farm Interactions Field Campaign Report

The American WAKE ExperimeNt (AWAKEN) was a field campaign in northern Oklahoma intended to analyze the potential influence of wind farms and their collective wakes on the atmospheric boundary layer (ABL), wind power production, and turbine structural loads. This report summarizes the deployment of instruments by the University of Oklahoma (OU), National Atmospheric and Atmospheric Administration National Severe Storms Laboratory (NOAA NSSL), and Lawrence Livermore National Laboratory (LLNL) during AWAKEN. Two Collaborative Lower Atmosphere Profiling Systems (CLAMPS) and LLNL ZephIR profiling lidars were co-deployed from October 3, 2022, to December 20, 2022 (winter campaign). At the end of the winter campaign, both ZephIR lidars were moved to different AWAKEN sites to be a part of a targeted wake study at the King Plains wind farm. The two CLAMPS were redeployed for a second observation period from July 1st, 2023, to September 28, 2023 (summer campaign; the ZephIR lidars were not co-located with CLAMPS).

54 ENVIRONMENTAL SCIENCES↗

Fast Reactor Materials R&D Update

Presentation detailing Major focus: Deployment of A709 for fast reactor structural applications in the area of Design, Fabrication, Supply Chain, and Adx Rx Operation. Also discuss additional work to support A709 development, High level timeline for Irradiation design data, and processing parameters.

36 MATERIALS SCIENCE↗

Security enrichment of optical image cryptosystem based on superposition technique using fractional Hartley and gyrator transform domains deploying equal modulus decomposition

In this paper, a symmetric cryptosystem has been suggested to increase security of double random phase encoding using superposition technique in fractional Hartley transform (FrHT) and gyrator transform (GT) domains. It uses structured phase mask (SPM) and hybrid mask (HM) deploying equal modulus decomposition (EMD). Related to original phase truncated Fourier transform (PTFT) based cryptosystem, the security of encoding and decoding is upgraded by using the superposition technique. With the usage of SPM we can increase the key space while encoding and can also overcome the axis alignment difficulty. Decoding is just the reversal of the encoding method. The proposed scheme has robustness against common attacks like: noise and occlusion attacks. With the help of numerical simulation results we also show that our cryptosystem is vulnerable to various attacks. Performance of the suggested method is calculated in terms of Mean Square Error (MSE) between original and decoded image and also the sensitivity of the SPM parameters and rotational angles of GT is investigated. The competence of the suggested method includes analysis on EMD, histogram and correlation coefficient. The suggested cryptosystem is also open to the occlusion attack and noise attack to analyze its performance and evenness.

42 ENGINEERING↗

Considerations of Alloy N Code Extension for Commercial Molten Salt Reactor Development and Deployment

For commercial development and deployment of the molten salt reactor, a structural alloy that provides both strength at high temperature and resistance to very corrosive molten salt environment is required. To meet this requirement, a survey is conducted on domestic and international candidate alloys. Alloy N turns out to be the sole frontrunner in readiness for qualification to enable the desired deployment within an estimated 10 years. A review of the qualification for commercial nuclear applications indicates that Alloy N has met a large portion of the requirements. Gaps in the qualification are also identified. A search for historical data is underway to retrieve information needed for filling the gaps and upgrading the qualification. Scope of the discovered historical data is briefly discussed and strategic planning for research and development pathway is suggested to ensure successful evolution in commercial deployment of the molten salt reactor system.

Ren, Weiju↗

Modernizing the Nuclear Industry and New Ways of Working

Nuclear energy is recognized as the most feasible energy source towards achieving nation-wide net-zero goals (COP 208, MIT). Additionally, the demand for reliable, consistent energy supply is soaring with the construction of energy hungry data centers and AI tools. This means the construction of new nuclear and the continuation of current nuclear are a high national priority. However, this leaves the nuclear industry with a workforce challenge. The rising demand for nuclear power is threatened by an underpopulated workforce. There exist a few contributors to the decreased workforce such as skewed workforce demographics resulting in large-scale workforce retirement. Also, some plants have observed difficulty hiring and retaining skill sets that typically comprise the nuclear power workforce – specifically skilled craftsman. Those who are graduating with desirable skills are seeking employment in sectors that are more modern and culturally more aligned with younger generational values. Lastly, within the nuclear sector, skilled employees will be a competitive commodity as advanced plants come online offering work environments that incorporate modern technologies, skill sets, and opportunities for career advancement. These factors emphasize the need for legacy plants to modernize with a focus on the workplace environment and culture that meets younger generations’ skills, cultural expectations, and desire for advancement opportunities. Nuclear plants are actively engaged in deploying advancements that improve the management of systems, structures, and components as well as process improvements and technologies that can reduce the costs of operation and maintenance. However, the advancements must also be analyzed, reviewed and deployed in a manner that considers the impact on how people within the organization collaborate, communicate, make decisions, and solve problems. Neglecting to consider the cultural impact of modernization risks poor adoption, unrealized opportunities, or insignificant change toward helping attract new employees. The traditional way of working is not necessarily the way new generations want to engage with their employer. For instance, in a survey performed by North American Young Generation in Nuclear the top three reasons for younger nuclear employees to seek other job opportunities was seeking better work-life balance, a lack of advancement opportunities, and work culture and leadership style differences (Smyth et al. 2022). Integrated Operations for Nuclear (ION) is an approach for the nuclear industry to create long-term strategic modernization plans and analyze each advancement for the impact on people and processes and measure how those impacts flow up to support high-level, long-term plant goals and requirements. One principle of ION is to replace the current labor-centric operation style in legacy nuclear plants with data-centric collaborative operation styles. This paper will explain how transitioning operations to leverage centralized skills and responsibility, multi-skilled teams, and collaborative decision making can flatten the hierarchical structure in plants, enable greater individual efficacy while also offering more experiences and advancement opportunities to staff. Adopting the ION way of working shifts the industry mind-set towards more networked, collaborative, and modern way of working that will attract skilled, next-generation workers to operate the legacy nuclear fleet.

99 - GENERAL AND MISCELLANEOUS↗

Folding at the Microscale: Enabling Multifunctional 3D Origami‐Architected Metamaterials

Abstract Mechanical metamaterials inspired by the Japanese art of paper folding have gained considerable attention because of their potential to yield deployable and highly tunable assemblies. The inherent foldability of origami structures enlarges the material design space with remarkable properties such as auxeticity and high deformation recoverability and deployability, the latter being key in applications where spatial constraints are pivotal. This work integrates the results of the design, 3D direct laser writing fabrication, and in situ scanning electron microscopic mechanical characterization of microscale origami metamaterials, based on the multimodal assembly of Miura‐Ori tubes. The origami‐architected metamaterials, achieved by means of microfabrication, display remarkable mechanical properties: stiffness and Poisson’s ratio tunable anisotropy, large degree of shape recoverability, multistability, and even reversible auxeticity whereby the metamaterial switches Poisson’s ratio sign during deformation. The findings here reported underscore the scalable and multifunctional nature of origami designs, and pave the way toward harnessing the power of origami engineering at small scales.

Lin, Zhaowen↗

High-throughput assessment of hypothetical zeolite materials for their synthesizeability and industrial deployability

Zeolites are important microporous framework materials, where 200+ structures are known to exist and many millions so-called hypothetical materials can be computationally created. Here, we screen the “Deem” database of hypothetical zeolite structures to find experimentally feasible and industrially relevant materials. We use established and existing criteria and structure descriptors (lattice energy, local interatomic distances, TTT angles), and we develop new criteria which are based on 5-th neighbor distances to T-atoms, tetrahedral order parameters (or, tetrahedrality), and porosity and channel dimensionality. Our filter funnel for screening the most attractive zeolite materials that we construct consists of nine different types of criteria and a total of 53 subcriteria. The funnel reduces the pool of candidate materials from initially >300,000 to 70 and 33, respectively, depending on the channel dimensionality constraint applied (2- and 3-dimensional vs. only 3-dimensional channels). Here, we find that it is critically important to define longer range and more stringent criteria such as the new 5-th neighbor distances to T-atoms and the tetrahedrality descriptor in order to succeed in reducing the huge pool of candidates to a manageable number. Apart from four experimentally achieved structures (BEC, BOG, ISV, SSF), all other candidates are hypothetical frameworks, thus, representing most valuable targets for synthesis and application. Detailed analysis of the screening data allowed us to also propose an exciting future direction how such screening studies as ours could be improved and how framework generating algorithms could be competitively optimized.

36 MATERIALS SCIENCE↗

Graphite for Advanced Nuclear Reactors: Deployment Readiness Review

Historically, graphite has been used in numerous reactor technologies, including research/test reactors and, commercially, in advanced gas reactors. These non-metallic materials can play a key role as internal core structures, reflectors, or neutron moderators, making them important for deployment of certain advanced reactor technologies. This report explores the industry readiness for graphite material deployment, documenting Codes and Standards applicable to their design, qualification, and manufacturing. Discussions also examine the manufacturing processes, aging/degradation, inspection techniques, and disposal options. The report covers the current status, documents gaps, and proposes some conclusions about approaches to managing some of the current gaps.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Climate Interventions Risk Framework White Paper

This work describes a structured, risk-based approach for analyzing questions related to the potential deployment of a climate intervention in any user-established future scenario, and further provides a structured means for considering what the potential consequences of such interventions may be. Because the climatological, technological, and geopolitical conditions are currently not believed to be supportive of climate intervention use, the framework establishes a three-pronged approach to frame key analytical questions predicated on future scenarios of interest to the user. These three pieces are: (1) Building a scenario. (2) Assessing the likelihood of that scenario based on assumptions about an actor and their motivations for deploying a climate intervention. (3) Analyzing the potential consequences of that climate intervention. Finally, results from this consequence analysis are compared against projected consequences of unabated climate change as a complete risk analysis of deploying a climate intervention.

54 ENVIRONMENTAL SCIENCES↗

Interactive Metadata Integration with Brick

Many different digital representations of a building are produced over the course of its lifecycle. While these representations individually contain metadata required to support different stages of the building's lifecycle, they are largely not interoperable due to differences in structure, syntax and semantics. This impedes the development and deployment of data-driven applications providing fault detection and diagnosis, virtual metering or optimal control. [4] introduces a new platform for the continuous curation of a unified, Brick [1]-based metadata model that can be maintained throughout the building lifecycle. In this demonstration, we present a live proof-of-concept implementation of the platform with support for several metadata representations in the context of a simulated building lifecycle.

Fierro, Gabe↗

Foldy: An open-source web application for interactive protein structure analysis

Foldy is a cloud-based application that allows non-computational biologists to easily utilize advanced AI-based structural biology tools, including AlphaFold and DiffDock. With many deployment options, it can be employed by individuals, labs, universities, and companies in the cloud without requiring hardware resources, but it can also be configured to utilize locally available computers. Foldy enables scientists to predict the structure of proteins and complexes up to 6000 amino acids with AlphaFold, visualize Pfam annotations, and dock ligands with AutoDock Vina and DiffDock. In our manuscript, we detail Foldy’s interface design, deployment strategies, and optimization for various user scenarios. We demonstrate its application through case studies including rational enzyme design and analyzing proteins with domains of unknown function. Furthermore, we compare Foldy’s interface and management capabilities with other open and closed source tools in the field, illustrating its practicality in managing complex data and computation tasks. Our manuscript underlines the benefits of Foldy as a day-to-day tool for life science researchers, and shows how Foldy can make modern tools more accessible and efficient.

59 BASIC BIOLOGICAL SCIENCES↗

NSUF CoMET Project, Implementation Plan FY2019

The Combined Materials and Experiment Toolkit (CoMET) is an NSUF information management resource designed to give users access to the information and tools necessary for designing meaningful experiments and writing clear, structured proposals. NSUF has a milestone to deploy an experiment design expert system to the NSUF website to support applications for the FY2020 CINR, due on August 30, 2019. To meet this milestone, the CoMET project work for FY2019 focuses on three main objectives: 1.) Integrate the three NSUF web applications by linking data fields in one application with the data found in the others. The NSUF web applications are: The Rapid Turnaround Experiment (RTE) Proposal Solicitation system, the Nuclear Fuels and Materials Library (NFML) and the Nuclear Energy Infrastructure Database (NEID) and the researcher and technical staff account and profile management systems. 2.) Build an Experiment Design Wizard (expert system) that will guide users through the process of writing a statement of work for a CINR or RTE experiment. 3.) Build an Irradiation Effects Calculator to help a PI choose the best neutron irradiation facility for their needs, estimate the time needed to achieve their goals, and estimate the resulting radioactivity of their samples, post-irradiation. These objectives are designed to support the mission of the NSUF and optimize the experiment design portion of the proposal processes. The new researcher database will make finding collaborators easier. The wizard will provide the PI with early NSUF expertise so that their proposed experiments, at the “Letter of Intent” and “Pre-Application” stages are better designed to work within the available NSUF facilities. Utilization of these tools should reduce the proportion of proposals that are judged to be infeasible or “not ready” for NSUF access. It should also improve the efficiency of the NSUF technical leads since the PI will be starting with a better statement of work for the project. The tools will also provide resources for NSUF staff to more efficiently screen and score incoming proposals. This implementation plan will layout the work breakdown structure, activities, resources required, and plan for completion of the activities for CoMET in FY2019.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

The Role of Input Assumptions and Model Structures in Projections of Variable Renewable Energy: A Multi-Model Perspective of the U.S. Electricity System

Recent wind and solar deployment in the United States has grown at unprecedented rates, but the extent to which this growth will continue is a key question. Energy-economic planning models are often used to develop future projections of these technologies, and although it is well-understood that model outcomes are sensitive to assumptions about technology developments and market conditions, it is less clear how underlying model structures might impact outcomes. For wind and solar technologies, model structures might be an even larger driver due to the complexity required to represent their variability, uncertainty, and location-dependence. Here, we apply three state-of-the-art electric sector planning models to evaluate variable renewable generation under different conditions with both harmonized and native input assumptions to isolate the impact that model structures might have on deployment outcomes. We find growth in wind and solar deployment in all models under a business-as-usual scenario (without new policies), where the median value for variable renewable energy generation share is found to be 27% by 2050 - but with a wide range of estimates (18-43%), types of renewable technologies deployed, and regional distributions across models. With harmonized assumptions about technology costs and market conditions the range narrows slightly, but a large range in penetration outcomes remains (24-41% by 2050) suggesting that model representations play significant roles in projections of future wind and solar deployment. We also assess the implications of achieving 55% wind and solar penetration by 2050 - to assess potential challenges at higher penetration levels - and the magnitude of variable generation under a carbon-constrained future. Finally, we identify research needs to better assess the future deployment of variable renewable energy.

24 POWER TRANSMISSION AND DISTRIBUTION↗