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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Characterization of wood fiber insulation for the development of wood fiber-insulated panels (WIPs) for use in building envelope

Wood fiber insulation (WFI) was studied as an eco-friendly alternative for fossil-based building insulation, focusing on its use in new wood fiber-insulated panels (WIPs). Rigid WFI boards with densities of 110, 140, and 180 kg/m³, including a 140 kg/m³ variant without paraffin wax, were evaluated. Key properties investigated included porosity, water vapor transmission, liquid water adsorption, and thermal conductivity. The porosity ranged between 85 and 92%, primarily influenced by density. Water vapor permeability ranged from 65 to 90 ng·s-1m-1Pa-1, while liquid water absorption was between 2.5 and 20% by volume, influenced by both wax and density. The thermal conductivity coefficient ranged from 0.038 to 0.055 W/(m·K). Bond strength tests with WFI (140 kg/m³ with wax) laminated to various materials using structural adhesives showed tensile perpendicular-to-grain strengths of 10 to 16 kPa and shear strengths of 60 to 90 kPa, with failure only occurring within the WFI. It was concluded that WFI is a promising material for novel WIPs, offering competitive hygrothermal properties and compatibility with structural adhesives. However, its bio-based nature suggests variability and complexity, necessitating further rigorous testing in various climates and in more complex assemblies.

Materials Science↗
DOE OSTI2020

Redox Behaviors in Li-Excess Cation-Disordered Mn-Nb-O-F Rocksalt Cathode

Lithium-excess cation-disordered rocksalt oxide (DRX) is a new choice of high energy Li-ion cathode materials. DRX cathode can deliver an exceptionally high capacity of >250 mAh/g, implying the participation of cationic transition metal and anionic oxygen redox in the electrochemistry. Understanding the explicit roles of both redox reactions in the newly developed cathode is of critical importance to further development of these materials. Herein, we synthesize a representative Mn-redox-based fluorinated DRX material, Li1.2Mn0.625Nb0.175O1.95F0.05 (LMNOF). Using a comprehensive suite of electroanalytical methods, we probe the cationic and anionic redox processes and their evolution upon cycling exclusively from the electrochemical point of view. This work sheds light on understanding of cationic and anionic redox and their roles in the capacity loss for high-capacity fluorinated DRX cathode, meanwhile, showcases an explicit approach to study the electrochemistry of novel electrode materials using such non-disruptive electroanalytical methods.

Li-ion battery, high-capacity cathode, Li-excess m↗
DOE OSTI2019

Coal-fueled Pressurized Chemical Looping Combustion with a Spouting Fluidized Bed

The goal of this final project report is to comprehensively summarize the work conducted on project DE-FE0025098. In accordance with the Statement of Project Objectives (SOPO), the University of Kentucky Center for Applied Energy Research (UKy-CAER) (Recipient) has developed a coal-based combined cycle integrated with a pressurized chemical looping combustion (PCLC) technology to achieve high plant efficiency while capturing CO 2 at low cost. The project involved the design, fabrication, commissioning, parametric testing, and performance validation of the spouted bed approach as coal feeding to narrow the major near-term technical gaps that impede the application of PCLC into solid fuel and scale-up. Specifically, UKy-CAER provided detailed front-end design of a 50 kWth PCLC facility, produced approximately 500 lbs of oxygen carrier (OC) from industrial by-product, Red Mud in addition to commercially available ilmenite, and completed a 70+ hour-long experimental campaign to evaluate the coal feed system and performance and flexibility of the 50 kWth facility with various coal, operating pressures, fluidization agent, and OCs. Project results verified UKy-CAER’s proposed approach to address the major technical gaps of solid-fueled PCLC technology which includes: (1) cost-effective materials for OCs with high reactivity, cyclic capacity, chemical stability, and high resistance to agglomeration with coal ash; (2) fast reaction rates during solid-solid chemical looping combustion (CLC) for reduction of the OC inventory and reactor size; (3) simple and effective ash separation from binary mixtures of the OCs and solid fuel ash; (4) spouting bed coal feeding to suppress OC agglomeration in the reducer resulting from the initial coal devolatilization step, coal tar formation; and (5) pollutant removal to avoid sulfur accumulation in the system or their emission into the hot spent air stream which could result in a second train for SOx removal and potentially cause failure of the flue gas turbine blade. UKy-CAER’s economical cycling material and novel spouted bed reducer configuration shows promise, as summarized in this report, as an effective means for improved plant efficiency with reduced process complexity.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2024

Material exploration towards high quality factor microwave resonators

Niobium and aluminum have been widely used to realize superconducting resonators and qubits. However, the native oxide at the metal air interface limits the devices results. This layer is highly disordered, and it induces losses limiting the performances of the resonators or qubits. Recently, tantalum led to great improvement in qubit relaxation time. This improvement has been attributed to a thinner and less disordered oxide layer compared to Nb and Al. This study is aimed to limit the formation of the oxide layer, by the introduction of novel superconducting materials such as rhenium or by encapsulating the Nb surface with other superconducting materials such as Ta, Al, Re or other non-superconducting materials such as Au. To better understand the results, we are realizing these studies on coplanar waveguide resonators where the relation between surface losses and quality factor is clear. We are also analyzing different fabrication techniques to completely characterize our devices, linking material properties to the performances. In this work we are also varying the participation ratio of the devices in order to extract with higher fidelity and precision the losses introduced by the involved interfaces.

Crisa, F.↗
DOE OSTI2020

Metal–organic frameworks: possible new two-dimensional magnetic and topological materials

Finding new two-dimensional (2D) materials with novel quantum properties is highly desirable for technological innovations. In this work, we studied a series of metal–organic frameworks (MOFs) with different metal cores and discovered various attractive properties, such as room-temperature magnetic ordering, strong perpendicular magnetic anisotropy, huge topological band gap (>200 meV), and excellent spin-filtering performance. As many MOFs have been successfully synthesized in experiments, our results suggest realistic new 2D functional materials for the design of spintronic nanodevices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

How to Decarbonize Our Energy Systems: Process‐Informed Design of New Materials for Carbon Capture

Decarbonisation from a variety of industrial and power emission sectors highlights a marked need for capture technologies that can be optimized for different CO 2 sources and integrated into an equally diverse range of applications of captured CO 2 as a feedstock. Some capture technologies are already operated at an industrial scale but may not be optimal for all required applications. Advanced tailored sorbent-based technologies allow flexible operation and reduced costs as they offer higher capture capacities and significantly lower energy penalties than the state-of-the-art systems. To accelerate the discovery, development, and deployment of novel advanced materials, it is critically important that efforts between experimentalists, theoreticians, and process engineers are coordinated. The PrISMa project addresses this challenge by integrating materials design with process design and environmental considerations to allow for tailor-making carbon capture solutions optimally tuned for local sources and sinks. In this article, we highlight some of the recent results obtained with the PrISMa platform.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Large-gap insulating dimer ground state in monolayer IrTe2

Abstract Monolayers of two-dimensional van der Waals materials exhibit novel electronic phases distinct from their bulk due to the symmetry breaking and reduced screening in the absence of the interlayer coupling. In this work, we combine angle-resolved photoemission spectroscopy and scanning tunneling microscopy/spectroscopy to demonstrate the emergence of a unique insulating 2 × 1 dimer ground state in monolayer 1 T -IrTe 2 that has a large band gap in contrast to the metallic bilayer-to-bulk forms of this material. First-principles calculations reveal that phonon and charge instabilities as well as local bond formation collectively enhance and stabilize a charge-ordered ground state. Our findings provide important insights into the subtle balance of interactions having similar energy scales that occurs in the absence of strong interlayer coupling, which offers new opportunities to engineer the properties of 2D monolayers.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Extraction Chromatographic Materials for Clean Hydrometallurgical Separation of Rare-Earth Elements Using Diglycolamide Extractants

The uncertain supply of the rare-earth elements (REE) from conventional sources such as bastnaesite and monazite demands the search for alternative sources. Unconventional sources such as phosphate rock and mine tailings have REE contents at the level of only hundreds to a thousand parts per million, which challenges the conventional REE separation methods such as solvent extraction (SX) and ion exchange (IX). Alternatively, the potential of extraction chromatography (EXC) has been explored, as it combines the selectivity of SX and the convenience of column techniques of IX. Herein, we report a novel EXC material incorporating N , N '-dimethyl- N , N '-dioctyl-3-oxa-diglycolamide (DMDODGA) into a porous solid support because DMDODGA exhibits higher extraction efficiency for REE in SX than does conventional N , N , N ', N '-tetraoctyl-3-oxa-diglycolamide (TODGA) and as also compared with similarly made conventional TODGA-based EXC material. The extraction of mixed REE by DMDODGA and TODGA resins was evaluated in H 2 SO 4 , HCl, and HNO 3 media as a function of acid concentration. The REE feed concentrations were adjusted to achieve stoichiometric REE concentration and excess REE concentration, conditions that reflect near or complete saturation of resin capacity. In general, extraction at the same acid concentration followed the order HNO 3 > HCl > H 2 SO 4 . The extraction strength of the DMDODGA resin is significantly higher than that of the TODGA resin in all three examined mineral acids, especially at lower H 2 SO 4 and HCl concentrations (0.01 and 0.1 M), making it a promising EXC material for hydrometallurgical extraction of REE.

Momen, Abdul↗
DOE OSTI2021

A Review of Nuclear Forensics: 2016-2020

The study of nuclear forensics harkens back to the Manhattan Project-era, when scientists first started to analyze the debris from the 1945 Trinity test. Political turmoil stemming from the Cold War and the rehabilitation of Germany following WWII has led to new challenges in international security involving nuclear proliferation. Nuclear materials have, on occasion, been lost, misplaced, or stolen from former Soviet countries, and illicit materials have been interdicted all over the world. The National Technical Nuclear Forensics Center (NTNFC) was established in 2006, and has been at the forefront of drive to advance nuclear forensic capabilities in the United States. The ultimate goal of nuclear forensics is to examine nuclear and other radioactive materials using analytical techniques to determine origin and history of the material, particularly in the context of law enforcement investigations. Nuclear forensics can be divided into two parts: predetonation and post-detonation. Pre-detonation forensics, as the name implies, is the investigation of a nuclear material or weapon that has not been detonated or involved in an explosion, whereas postdetonation forensics is the study of activation or fission products in debris or the environment following the use of a nuclear or radiological dispersal device (RDD). Both parts require a number of analytical chemical and radiochemical techniques to determine identification of the material. Many advancements in analytical techniques, including rapidity, sample size, and forensic signatures have been made in recent years. The analytical methods that can be used in a nuclear forensic investigation, such as mass spectrometry and gamma spectroscopy, have been described in detail in previous reviews, including Straub et.al, and will not be explained here. This review will discuss recent publications (from 2016 to present) describing advancements of techniques such as radiochronometry, morphology, development of novel reference materials, and inter-laboratory collaborations for both pre- and post-detonation nuclear forensics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Biomass-Derived Carbon and Their Composites for Supercapacitor Applications: Sources, Functions, and Mechanisms

Biomass-derived carbons are eco-friendly and sustainable materials, making them ideal for supercapacitors due to their high surface area, excellent conductivity, cost-effectiveness, and environmental benefits. This review provides valuable insights into biomass-derived carbon and modified carbon for supercapacitors, integrating both experimental results and theoretical calculations. This review begins by discussing the origins of biomass-derived carbon in supercapacitors, including plant-based, food waste-derived, animal-origin, and microorganism-generated sources. Then, this review presents strategies to improve the performance of biomass-derived carbon in supercapacitors, including heteroatom doping, surface functionalization, and hybrid composite construction. Furthermore, this review analyzes the functions of biomass-derived carbon in supercapacitors both in its pure form and as modified materials. The review also explores composites derived from biomass-based carbon, including carbon/MXenes, carbon/MOFs, carbon/graphene, carbon/conductive polymers, carbon/transition metal oxides, and carbon/hydroxides, providing a thorough investigation. Most importantly, this review offers an innovative summary and analysis of the role of biomass-derived carbon in supercapacitors through theoretical calculations, concentrating on four key aspects: energy band structure, density of states, electron cloud density, and adsorption energy. Finally, the review concludes the future research directions for biomass carbon-based supercapacitors, including the discovery of novel biomass materials, tailoring surface functional groups, fabricating high-performance composite materials, exploring ion transfer mechanisms, and enhancing practical applications. In summary, this review offers a thorough exploration of the sources, functions, and mechanisms of biomass-derived carbon in supercapacitors, providing valuable insights for future research.

biomass-derived carbon↗
DOE OSTI2021

First-order antiferromagnetic transitions of SrMn 2 P 2 and CaMn 2 P 2 single crystals containing corrugated-honeycomb Mn sublattices

Significance With rare exceptions, an antiferromagnetic (AFM) transition in zero magnetic field is thermodynamically of second order where the thermal-average magnetic moments of the magnetic atoms (ordered moments) vary continuously on cooling through the AFM ordering temperature T N with no latent heat at the transition. Such materials include the AFM pnictides CaMn 2 As 2 , SrMn 2 As 2 , CaMn 2 Sb 2 , SrMn 2 Sb 2 , and CaMn 2 Bi 2 . Here we demonstrate that the closely related SrMn 2 P 2 and CaMn 2 P 2 insulators instead exhibit first-order AFM transitions at T N = 53 and 70 K, respectively, where the heat capacity exhibits a latent heat at T N . The mechanism causing these first-order transitions remains to be explained, but its understanding may lead to the development of novel magnetic materials of technological interest.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Unraveling Emergent Quantum States in Magnetic Topological Insulators using High Pressure Neutron Scattering

This proposal aims to uncover novel quantum phenomena under high pressure and understand the pressure effects on the atomic electronic interactions in magnetic topological materials. This program supports a combined neutron scattering and materials discovery of novel magnetic materials that display the coexistence of magnetism plus other physical phenomena such as a non-trivial electronic band topology under high pressure. The goal of this project is to close a long-standing knowledge gap in quantum materials research by developing a high-pressure neutron scattering (HP-NS) toolbox to systematically determine the magnetic structures and electronic interactions present at high pressure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Scalable Reactive Molecular Dynamics Simulations for Computational Synthesis

Reactive molecular dynamics (MD) simulation is a powerful research tool for describing chemical reactions. We eliminate the speed-limiting charge iteration in MD with a novel extended-Lagrangian scheme. The extended-Lagrangian reactive MD (XRMD) code drastically improves energy conservation while substantially reducing time-to-solution. Furthermore, we introduce a new polarizable charge equilibration (PQEq) model to accurately predict atomic charges and polarization. The XRMD code based on hybrid message passing+multithreading achieves a weak-scaling parallel efficiency of 0.977 on 786 432 IBM Blue Gene/Q cores for a 67.6 billion-atom system. The performance is portable to the second-generation Intel Xeon Phi, Knights Landing. Blue Gene/Q simulations for the computational synthesis of materials via novel exfoliation mechanisms for synthesizing atomically thin transition metal dichalcogenide layers will dominate nanomaterials science in this century.

Simulation, Modeling, Performance, and Visualizati↗
DOE OSTI2020

Ligand-Mediated Phase Control in Colloidal AgInSe 2 Nanocrystals

Synthetic studies of colloidal nanoparticles that crystallize in metastable structures represent an emerging area of interest in the development of novel functional materials, as metastable nanomaterials may exhibit unique properties when compared to their counterparts that crystallize in thermodynamically preferred structures. Herein, we demonstrate how phase control of colloidal AgInSe 2 nanocrystals can be achieved by performing reactions in the presence, or absence, of coordinating ligands that can act as cation exchange mediators (i.e., oleylamine or 1-dodecanethiol). These coordinating ligands play a crucial role in formation of metastable AgInSe 2 nanocrystals, as they mediate in-situ topotactic conversion of an orthorhombic Ag2Se intermediate to a metastable orthorhombic phase of AgInSe 2 . We pro-vide a detailed mechanistic crystal chemistry description of this process to structurally elucidate how the orthorhombic phase of AgInSe 2 forms. Density functional theory calculations suggest that the metastable orthorhombic phase of AgInSe 2 is metastable by a small margin, at 10 meV/atom above the thermodynamic ground state. In the absence of oleylamine or 1-dodecanethiol, Ag 2 Se nanocrystal intermediates convert through kinetically slow, non-topotactic conversion processes to yield the thermodynamically preferred chalcopyrite structure of AgInSe 2 . Furthermore, on the basis of these discoveries, we offer new insight into the prediction of novel metastable multinary nanocrystal phases that do not exist on bulk phase diagrams.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Zero thermal expansion in non-stoichiometric and single-phase (Hf,Nb)Fe 2.5 alloy

Zero thermal expansion (ZTE) alloys are dimensionally stable under the influence of heat, which is critical in high-precision components but remains rare among single phase materials. This work reports a single phase and nearly isotropic ZTE alloy (Hf 0.8 Nb 0.2 )Fe 2.5 over a wide temperature range of 5–460 K ($α_l ≈ 1.07 × 10^{–6} K^{–1}$) via non-stoichiometric regulation. The introduction of excess Fe breaks the dual-phase nature of parent alloy, extends the magnetic ordering temperature, and induces a spin reorientation. Further, the evolution of magnetic structure versus temperature gives rise to the ZTE behavior. The design concept of changing the internal magnetic interaction through non-stoichiometric regulation provides support for the discovery of novel ZTE materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Development of physically transparent, predictive structure-performance relationships for rational design of multi-component catalytic materials. Final Report

Solid surfaces act as catalysts for many important chemical processes, including commodity chemicals production, energy conversion and pollution mitigation. The outcome of catalytic processes is mainly governed by interactions of adsorbates with active sites on the catalyst surface. These interactions can be dramatically affected by the changes in the local characteristics of the active site, which can be accomplished by an introduction of various promoters and poisons, or by alloying with other metal atoms. In fact, many commercial heterogeneous catalysts contain metal nanoparticles promoted by various additives. Our goal is to develop fundamental understanding about the impact of perturbations in the local geometry of a catalytic site on the local surface reactivity. These insights are crucial for a more systematic and rational catalyst design. The project aims to advance the field of catalysis by formulating reliable structure/performance relationships and utilizing these relationships to identify novel catalytic materials. Benefits for DOE and our society are in the development of fundamental theories that guide the process of discovery of energy-efficient and environmentally friendly heterogeneous catalysis.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Chemical Flexibility of Mg in Pnictide Materials: Structure and Properties Diversity

Magnesium, element no. 12 on the periodic table, is the second member of the alkaline-earth metal family. Often, Mg is considered as an electropositive metal like its heavier congeners, Ca, Sr, and Ba. In this review, another important aspect of Mg chemistry, namely, the ability to form covalent bonds to more electronegative elements, is considered with a focus on pnictides. Magnesium’s flexible coordination numbers and bond distances are similar to those of main group elements (Al) or late- and post-transition metals (Mn, Cu, Zn, Cd). In this work, selected Mg-pnictides are discussed to emphasize the chemical and structural diversity of Mg which results in a variety of physical properties. Thermoelectric, Mg-ion battery, and nonlinear optical applications of select Mg-containing compounds are summarized, providing examples on the exploitation of Mg chemical bonding flexibility for the design of novel functional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Computational design of high-entropy rare earth aluminum garnets for advanced thermal and environmental barrier coatings

To enhance the protection of Ni-based superalloys in gas turbine engines’ high-temperature environments, it’s crucial to develop advanced thermal/environmental barrier coating (T/EBC) materials with a balanced combination of thermal and mechanical properties. This optimization is essential to safeguard against chemical and thermal challenges. Here, in this study, we harness the power of density functional theory (DFT) in conjunction with combinatorial chemistry methodologies to engineer high-performance high-entropy rare earth disilicates of the RE 3 Al 5 O 12 family (where RE denotes Y, Gd, Er, and Yb). These materials are meticulously designed to exhibit superior phase stability, a targeted coefficient of thermal expansion (CTE), low lattice thermal conductivity, and robust mechanical properties. The determination of CTE values is accomplished through phonon calculations at various volume settings within the quasi-harmonic approximation, while lattice thermal conductivities are rigorously assessed employing the Debye-Callaway model, accounting for three distinct phonon processes. Our findings highlight the remarkable attributes of the solid solution (Y 1/4 Gd 1/4 Er 1/4 Yb 1/4 ) 3 Al 5 O 12 , which displays a reduction in lattice thermal conductivity compared to its individual constituents while maintaining a favorable range of CTE values. The novel T/EBC material, distinguished by their multifaceted functionalities, are poised to use in substantial enhancements in the performance of engines.

36 MATERIALS SCIENCE↗