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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Global Optimization of Chemical Cluster Structures: Methods, Applications, and Challenges

Chemical clusters are relevant to many applications in catalysis, separations, materials, and energy sciences. Experimentally, the structure of clusters is difficult to determine, but it is very important in understanding their chemistry and properties. Computational methods can be used to examine cluster structure, however finding the most stable structure is not simple, particularly as the cluster size increases. Global optimization techniques have long been used to tackle the problem of the most stable structure, but such approaches would have to look for a global minimum, while sampling local minima over the whole potential energy surface as well. In this review, the state-of-the-art theory of global optimization theory is summarized. First, the definition, significance, relation to experiments, and a brief history of global optimization is presented. We then discuss, in more detail, three versatile global optimization methods: the basin hopping, the artificial bee colony algorithm, and the genetic algorithm. We close with some representative application examples of global optimization of clusters since 2016 and the challenges, open questions and opportunities in this field.

Global optimization, Chemical clusters, Artificial↗
DOE OSTI2021

Grey-box modeling and application for building energy simulations - A critical review

Grey-box modeling, as one of the three fundamental modeling techniques for building energy models, has many advantages compared with black-box modeling and white-box modeling. Additionally, it has been widely applied to solve problems of building technologies, such as building load estimation, control and optimization, and building-grid integration. However, a thorough review of grey-box modeling is not available. This review study systematically investigated various aspects of grey-box modeling for buildings. First, the fundamental aspects of grey-box modeling are presented, including the theoretical background, modeling of building elements, modeling order, modeling diagram, and order reduction. Second, the detailed modeling approaches are discussed. Third, multiple applications of grey-box modeling are investigated for building energy domain, which are categorized into the following groups: heat dynamics analysis, thermal load estimation, building control and optimization, district/urban scale energy modeling, and building-grid integration. Finally, the available software packages for grey-box modeling are compared. Overall, the challenges of using grey-box modeling can be summarized as follows: (1) the theoretical limitations and assumptions of grey-box modeling are unclear; (2) grey-box model naming convention and structure are confusing; (3) grey-box model creation is vague; (4) suitable applications of grey-box models are unknown; and (5) grey-box models lack unified software solutions for wider adoption.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Applicability of Allen–Heine–Cardona Theory on MO x Metal Oxides and ABO 3 Perovskites: Toward High-Temperature Optoelectronic Applications [plus supplemental information]

We report characterizing the temperature-dependent electronic structures of optoelectronic materials is vital for their application in high-temperature processes. Allen–Heine–Cardona (AHC) theory is an established theory to determine the impact of electron–phonon coupling on the temperature renormalization of the electronic structure. A question of fundamental interest is how applicable this approach can be in a broad range of materials. Herein, we establish the consensus on the temperature dependence of band gaps between AHC predictions and experimental measurements, in a versatile set of nine MO x metal oxides and six ABO 3 perovskites that are utilized as gas sensors. Both calculations and measurements point to the appreciable band gap downshifts within the temperature range relevant to typical high-temperature applications in all examined materials. The correlation between the band gaps and temperatures was quantified at zero- and finite-temperature limits using the analytical parameters of the O’Donnell model. We found fairly comparative agreements between AHC- and experiment-derived parameters, especially for the parameters (S and $\langle\hbar$ω$\rangle$) defining the temperature dependence behavior of band gaps at the finite-temperature regime. Our findings provide important implications for the first-principles modeling of the electronic structures and their temperature dependency, which should be the focus toward high-temperature optoelectronic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Colloidal Three-Dimensional Covalent Organic Frameworks and Their Application as Porous Liquids

Developing solid porous materials into free-flowing liquids with permanent porosity is a promising strategy for overcoming certain limitations of conventional sorbent materials employed in gas storage and separation applications. The ability to control the pore size and chemical functionalities of organic frameworks gives these particular nanoporous materials distinct advantages over other small cage-like molecules or hollow particles that have been developed into porous liquids. Here, we describe the synthesis of a 3D imine-linked colloidal covalent organic framework (COF)-based porous liquid, designed for efficient size-exclusion of solvent, as well as for long-term stability. By tethering ionic liquids to the colloid surface, the colloids can be dried, purified, and resuspended in a variety of solvents without irreversible aggregation typically observed of COF colloids. Colloid size could be controlled between 50 and 400 nm, with surface areas as high as 800 m2/g. The 3D intertwining morphology of the colloids had pore sizes ranging from 5 to 14 Å, allowing them to efficiently sizeexclude bulky ionic liquids. The COF colloids were stable towards flocculation in an ionic liquid for > 1 year. Permanent porosity was confirmed with a combination of 19F NMR measurements and gas sorption techniques. CO2 and CH4 uptake in these porous liquids increased more than 10 and 20-fold, respectively, over non-porous, neat ionic liquid control samples. The work not only advances the state of COF-based colloid science but also represents a practical advance towards developing more robust, tunable framework-based porous liquid materials for a host of gas storage and separation applications.

Mow, Rachel E.↗
DOE OSTI2022

Power and Communications Hardware-in-the-Loop CPS Architecture and Platform for DER Monitoring and Control Applications: Preprint

The rapid growth of distributed energy resources (DERs) has prompted increasing interest in the monitoring and control of DERs through hybrid smart grid communications. The deployment of communications and computation has transformed the traditional physical power grid into a smart cyber-physical system (CPS). To fully understand the interdependency between physical grid and cyber netowrks, this study designed a power and communications hardware-in-the-loop (PCommHIL) CPS architecture, which enables the flexible verification of DER monitoring and control with hybrid communications architectures and Internet protocols. Design, development and case study of a PCommHIL testbed for the DER coordination are discussed in detail, and the proposed platform integrates DER devices, Advanced Metering Infrastructures (AMIs), and a suite of hybrid communications networks for distribution automation applications. Case study on DER situational awareness and Volt-Var control validates the efficacy of this proposed PCommHIL platform with hybrid communications designs. Results show that the HAN communication technologies play a critical role in hybrid designs and it is the bottleneck for DER applications. High performance communication technologies are highly recommended to be applied in the HAN for enhanced monitoring and real-time control of DERs.

AMIs↗
DOE OSTI2022

Application of DLT cybersecurity stack to TES applications for a scalable, cybersecure, and interoperable future

Transactive Energy Systems (TES) are expected to improve upon existing grid operations and capabilities by enabling the integration of traditional grid resources with distributed energy resources (DER). Distributed Ledger Technology or DLT (e.g., blockchain) presents itself as a viable instrument to support decentralized, autonomous, and tamper-evident applications, which can be leveraged within TES's ecosystem. DLTs can provide pertinent security controls including access controls, data immutability, and traceability in addition to other well-known advantages such as decentralization and scalability. This work demonstrates the DLT Cybersecurity stack and its applicability to TES-based use-cases/applications. The seven-layer DLT cybersecurity stack is a DLT-agnostic framework that can quickly be used to classify and group the individual needs of an application into the different processing and cybersecurity layers offered by a DLT using a common taxonomy and an architectural mapping framework. This enables application engineers to demystify and strengthen the overall security aspects of their systems while maintaining an open perspective towards features and drawbacks that may hinder their performance in real-world scenarios. The paper leverages the work performed by the IEEE P2418.5 - Blockchain for Energy Standards working group.

Blockchain, blockchain interoperability, Cybersecu↗
DOE OSTI2023

Leveraging Application Data Constraints to Optimize Database-Backed Web Applications

Exploiting the relationships among data is a classical query optimization technique. As persistent data is increasingly being created and maintained programmatically, prior work that infers data relationships from data statistics misses an important opportunity. We present Coco, the first tool that identifies data relationships by analyzing database-backed applications. Once identified, Coco leverages the constraints to optimize the application's physical design and query execution. Instead of developing a fixed set of predefined rewriting rules, Coco employs an enumerate-test-verify technique to automatically exploit the discovered data constraints to improve query execution. Each resulting rewrite is provably equivalent to the original query. Using 14 real-world web applications, our experiments show that Coco can discover numerous data constraints from code analysis and improve real-world application performance significantly.

Computer Science↗
DOE OSTI2021

The Applicability of Unit Systems to High-Performance Computing Applications

Dimensional analysis is a key technique used to verify the soundness of scientific models. Most experts agree that engineering and scientific software would be made more reliable by integrating dimensional analysis in their type system. We explored how High Performance Computing (HPC) applications could integrate compile-time dimensional analysis. We started by investigating various implementation of unit systems for C++. Eventually, selecting the latest (and most advanced) one to apply to our test codes. We worked with code of increasing complexity, from a projectile trajectory calculation to the proxy-application Lulesh. This included our code, Springs-3D, which focuses on demonstrating language features while performing simple physic computations. Finally, our main contribution is a source-code analysis which extracts constraints on the dimension of all variables, functions, and constants in an application. This resulting system of equations is solved using the dimensions of a few of these objects. This analysis has the potential to greatly reduce the time spent performing dimensional analysis when refactoring application to use a representation of units.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Synthesis of graphene-like carbon from biomass pyrolysis and its applications

Two-dimensional graphene materials attracted much attention worldwide because of their superior performance in electronic devices, sensors, and energy storage. However, its application is limited by high cost and insufficient production. The work to find out a simple and environmentally friendly process is highly needed. Designed pyrolysis of biomass precursors can derive graphene-like materials. This review summarizes some typical preparation processes for graphene-like materials synthesis from biomass carbonization via pyrolysis, including salt-based activation, template-based confinement, chemical blowing, coupling with hydrothermal carbonization pretreatment, post exfoliation, and some other methods. The operation of these methods and the performance of obtained graphene-like materials were closely highlighted. The scalability of the techniques and the applications of the biomass graphene-like carbon were also discussed. Some advanced characterization methods, such as SEM, TEM, AFM, Raman, and XPS to determine the graphene-like structure and graphitization degree were also discussed. In the end, some current challenges and future perspectives of the synthesis of these graphene-like materials were concluded.

pyrolysis, graphene, biomass, application, scalabi↗
DOE OSTI2020

A First–Principles–Based Sub–Lattice Formalism for Predicting Off–Stoichiometry in Materials for Solar Thermochemical Applications: The Example of Ceria

Theoretical models that reliably can predict off-stoichiometry in materials via accurate descriptions of underlying thermodynamics are crucial for energy applications. For example, transition-metal and rare-earth oxides that can tolerate a large number of oxygen vacancies, such as CeO 2 and doped CeO 2 , can split water and carbon dioxide via a two-step, oxide-based solar thermochemical (STC) cycle. The search for new STC materials with a performance superior to that of state-of-the-art CeO 2 can benefit from predictions accurately describing the thermodynamics of oxygen vacancies. The sub-lattice formalism, a common tool used to fit experimental data and build temperature-composition phase diagrams, can be useful in this context. Here, sub-lattice models are derived solely from zero-temperature quantum mechanics calculations to estimate fairly accurate temperature- and oxygen-partial-pressure-dependent off-stoichiometries in CeO 2 and Zr-doped CeO 2 . Physical motivations for deriving some of the “excess” sub-lattice model parameters directly from quantum mechanical calculations, instead of fitting to minimize deviations from experimental and/or theoretical data, are identified. As a result, important limitations and approximations of the approach used are specified and extensions to multi-cation oxides are also suggested to help identify novel candidates for water and carbon dioxide splitting and related applications.

08 HYDROGEN↗
DOE OSTI2023

Gallium Oxide Heterojunction Diodes for 400 °C High‐Temperature Applications

β ‐Ga 2 O 3 ‐based semiconductor devices are expected to have significantly improved high‐power and high‐temperature performance due to its ultrawide bandgap of close to 5 eV. However, the high‐temperature operation of these ultrawide‐bandgap devices is usually limited by the relatively low 1–2 eV built‐in potential at the Schottky barrier with most high‐work‐function metals. Herein, heterojunction p ‐NiO/n‐ β ‐Ga 2 O 3 diodes fabrication and optimization for high‐temperature device applications are reported, demonstrating a current rectification ratio ( I ON / I OFF ) of more than 10 6 at 410 °C. The NiO heterojunction diode can achieve higher turn‐on ( V ON ) voltage and lower reverse leakage current compared to the Ni‐based Schottky diode fabricated on the same single‐crystal β ‐Ga 2 O 3 substrate, despite charge transport dominated by interfacial recombination. Electrical characterization and device modeling show that these advantages are due to a higher built‐in potential and additional band offset. These results suggest that heterojunction p–n diodes based on β ‐Ga 2 O 3 can significantly improve high‐temperature electronic device and sensor performance.

Sohel, Shahadat H.↗
DOE OSTI2022

A New Recycled Al–Si–Mg Alloy for Sustainable Structural Die Casting Applications

The use of secondary aluminum for structural components in the automotive industry is limited by the high Fe contents in recycled alloys which often result in the formation of brittle β-Al 5 FeSi phase which reduces the ductility of aluminum castings. In this study, a new secondary Al-Si-Mg alloy with high Fe content (about 0.44 wt.%) was developed for die casting applications. Based on thermodynamic modeling, manganese was added to obtain a designed Fe-to-Mn ratio of 2 which successfully suppressed the formation of β-Al 5 FeSi phase, by forming α-Al 15 (Fe,Mn) 3 Si 2 phase with rounded or hexagonal morphology. Additionally, a fine needle-like π-Al 8 FeMg 3 Si 2 phase was also formed within the eutectic regions. The new recycled alloy showed comparable mechanical properties in as-cast and heat treated (T5 and T6) conditions to three major primary die cast alloys (≤ 0.2 wt.% Fe) with similar composition. Ductility up to 7.4% from tensile elongation was achieved in as-cast recycled alloy due to the modification and refinement of α-Al 15 (Fe,Mn) 3 Si 2 by Mn and Sr additions. Tensile elongation was further improved to 9.1% after T6 treatment as a result of dissolution of π-Al 8 FeMg 3 Si 2 phase, defragmentation of α-Al 15 (Fe,Mn) 3 Si 2 and the spheroidization of Si phase. This new alloy provides a promising path for increasing usage of recycled aluminum with high Fe content in structural die castings for automotive and other applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Influence of Pt-Metal Alloy Catalysts with Various Ionomers on Oxygen Reduction Reaction in Fuel Cell Application

Pt-M/C (M = Co, Ni, Mn, etc.) alloy catalysts exhibit superior oxygen reduction reaction (ORR) activity compared to pure Pt/C, leading to a high energy efficiency in hydrogen fuel cells. However, many Pt-M/C alloy catalysts were synthesized and evaluated at the lab scale in model test-bed systems like rotating disc electrodes, which don't always correlate to performance within a fuel cell system; there is a clear need to evaluate catalysts in electrodes that can be prepared at industrially relevant scales to evaluate how factors like ink formulation can greatly affect device-level of fuel cell performance. Herein, three commercial Pt-M/C alloy catalysts (two Pt-Co/C and one Pt-Ni/C) were comprehensively characterized by various techniques. The results show that the average particle sizes of the three catalysts are close to 5 nm; the atomic ratio of Pt/M is around 4; and the M was successfully embedded into Pt lattice, resulting in the positive shift of Pt 4f in XPS spectra and XRD patterns. These catalytic materials were incorporated into 9 different cathode catalyst layers (CCLs) with three kinds of ionomers (Nafion D2020, high oxygen permeability ionomer (HOPI), and Aquivion D79-25BS), and their performance in proton exchange membrane fuel cells (PEMFCs) were investigated. The results demonstrate that the Pt-Co/C catalysts possess a higher mass activity (MA) than Pt-Ni/C; the cathodes with Nafion ionomer provide the highest MA while electrodes with Aquivion ionomer showed the lowest activity, attributed to poor H+ conductivity resulting from suboptimal ionomer incorporation. Finally, these alloys were shown to exceed DOE targets for MA and H2/Air performance reported in the recent publications at beginning of life and after 90k cycle catalyst AST protocol. This study provides valuable performance benchmarks for these materials guiding future Pt-M/C catalyst design and material integration for heavy duty PEMFC applications.

08 HYDROGEN↗
DOE OSTI2024

Geospatial characterization of low-temperature heating and cooling demand in residential, commercial, manufacturing, agricultural, and data center sectors for potential geothermal applications in the United States

Thermal demand for heating and cooling has been predominantly supplied by fossil fuel combustion in the United States, although low-carbon alternatives are extensively available including geothermal, solar thermal, and waste heat. Here, this study analyzed end-use energy consumption, fuel expenditure, and data center commissioned power data to geospatially characterize the U.S. low-temperature heating and cooling demand at the county level in residential, commercial, manufacturing, agricultural, and data center sectors and understand potential opportunities for geothermal applications. In the analysis, the regional-scale energy consumption data was incorporated with system efficiencies to address actual demand and was then disaggregated with weighting factors to the county level. The results indicated that total low-temperature heating and cooling demand is 16.7 EJ, combining heating demand of 10.8 EJ and cooling demand of 5.9 EJ. Overall, 59.9 % (10 EJ) of the low-temperature heating and cooling demand occurred in the residential sector. The heating and cooling demand visualized in maps represented that the geospatial distribution of heating and cooling demand in the residential and commercial sectors is governed by the number of housing units and climate zone designations, while heating and cooling demand in the manufacturing, agricultural, and data center sectors is dependent on the number and location of facilities. The results also demonstrated that geothermal heat pumps are broadly used in the residential and commercial sectors for heating and cooling in the U.S. Midwest, South, and Northeast regions but are limited in the West, implying great decarbonization potential in the future.

15 GEOTHERMAL ENERGY↗