Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “materials synthesis and processing”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

BATPAC--VERSION 5.0

Argonne National Laboratory has worked on electrochemical energy storage for several decades. The focus on lithium-ion chemistries started in the early 1990s, developing new materials, synthesis methods, and performance characterizations. Sponsored by the U.S. Department of Energy, Energy Efficiency and Renewable Energy, Vehicle Technologies Office (DOE-EERE-VTO), Argonne has led with many advances. The experimental activities were complemented with multi-scale modeling that ranged from the atomic to the system (manufacturing processes and automobiles) level. The Battery Performance and Cost (BatPaC) model is a calculation method based on Microsoft¿ Office Excel spreadsheets that have been developed at Argonne for estimating the performance and manufacturing cost of lithium-ion batteries for electric-drive vehicles including hybrid-electrics (HEV), plug-in hybrids (PHEV) and pure electrics. The effort is being funded by the Vehicle Technology Office (VTO), which is part of the Energy Efficiency and Renewable Energy (EERE) office of the U.S. Department of Energy (USDOE). BatPaC was first developed in 2007, was subsequently peer-reviewed, and it has served Argonne researchers and the greater battery community in studying the impact of material properties on performance at the pack level. With further developments, the model now allows the design of cells and battery packs for automotive applications, to meet performance requirements (power, energy, recharge time), and estimates the cost of manufacturing the designed batteries. Since the cost depends on the materials he design, and the manufacturing process, this bottom-up model/tool enables the user to study their effects. Designed or the lithium-ion cell and battery researcher, BatPaC helps answer many questions by being 1.Transparent in the assumptions made and the method of calculation 2.Capable of designing a battery specifically for the requirements of an application 3.Constrained by the physical limitations that govern battery performance 4. A bottom-up calculation approach to account for every cost factors. BatPaC predicts the impact of promising materials (and their properties) on the performance metrics relevant for the different applications. Researchers can use the specific capacities and the half-cell voltages of a particular set of electrode materials to calculate the mass and volume of a cell to develop a model incorporating the properties of all the other materials in the cell and the design of the cell enclosure. These calculations not only reveal the impact of an improved material but also enable researchers to calculate the material properties that would be needed to meet the performance criteria of a full battery pack. With this information, researchers can provide he battery industry with realistic expectations that will help it more successfully advance novel battery technologies an Applications.

AHMED, SHABBIR↗
DOE OSTI2025

Autonomous organic synthesis for redox flow batteries via flexible batch Bayesian optimization

Traditional trial-and-error methods for materials discovery are inefficient to meet the urgent demands posed by the rapid progression of climate change. This urgency has driven the increasing interest in integrating robotics and machine learning into materials research to accelerate experimental learning. However, idealized decision-making frameworks to achieve maximum sampling efficiency are not always compatible with high-throughput experimental workflows inside a laboratory. For multi-step chemical processes, differences in hardware capacities can complicate the digital framework by introducing constraints on the maximum number of samples in each step of the experiment, hence causing varying batch sizes in variable selection within the same batch. Therefore, designing flexible sampling algorithms is necessary to accommodate the multi-step synthesis with practical constraints unique to each high-throughput workflow. In this work, we designed and employed three strategies on a high-throughput robotic platform to optimize the sulfonation reaction of redox-active molecules used in flow batteries. Our strategies adapt to the multi-step experimental workflow, where their formulation and heating steps are separate, causing varying batch size requirements. By strategically sampling using clustering and mixed-variable batch Bayesian optimization, we were able to iteratively identify optimal conditions that maximize the yields. Our work presents a flexible approach that allows tailoring the machine learning decision-making to suit the practical constraints in individual high-throughput experimental platforms, followed by performing resource-efficient yield optimization using available open-source Python libraries.

Tamura, Clara [Univ. of Washington, Seattle, WA (U↗
DOE OSTI2020

Advanced Anode for Internal Reforming and Thermal Management in Solid Oxide Fuel Cells

Solid oxide fuel cell (SOFC) is an efficient and clean electrical power generation system compared to conventional combustion based technologies with energy efficiency reaching as high as 85-90% in co-generation mode (electricity and heat). Other advantages of SOFCs are hybridization, modularity of construction, small CO 2 foot print per kWh of generated electricity and fuel flexibility. Hydrocarbons present in the gaseous fuel is utilized in SOFCs by internal or external reforming. There are two different internal reforming concepts: Direct Internal Reforming (DIR) and Indirect Internal Reforming (IIR). For DIR operation, the endothermic reforming reaction and the exothermic reaction from the oxidation reaction are operated together in the single unit eliminating the requirement for a separate fuel reformer. This configuration also simplifies the overall system design, making SOFC more attractive and efficient means of producing electrical power. The main advantage of the DIR type of operation is that the H 2 or CO consumption by the electrochemical reaction could directly promote the conversion of methane at the anode side of the fuel cell resulting in high conversion and high efficiency. The DIR operation, however, requires an anode material that has desired dual catalytic (hetero and electro) properties for reforming reaction and electrochemical reactions. The anode materials also need to remain resistant to carbon formation at the operating temperature and atmosphere with stable cell performance. Another requirement is to match the reforming reactions and electrochemical reactions to avoid local cooling or overheating, which can result in mechanical failure due to thermally induced stresses. Direct internal reforming (DIR) of hydrocarbon fuels simplifies the overall SOFC system design making it more attractive and efficient for producing electrical power. Low cost alloy anodes for distributed internal reforming of methane and other hydrocarbon fuels offer increased fuel-flexibility, reliability, and long term performance stability of solid oxide fuel cells (SOFC). The research program examined modification of the chemical compositions and microstructure of high entropy alloy (HEA) anode materials using thermochemical calculations and process simulation and modeling to achieve distributed reforming over the entire anode to eliminate hot zones. Cell fabrication and testing of the HEA anodes using button cell configuration has been performed to demonstrate the advantages of new anode over traditional Ni-YSZ anodes for distributed reforming and carbon free operation. Technical accomplishments include identification and synthesis of HEA carbon-resistant anode, demonstration of reduction in reforming rate confirmed by GC and modelling data validating effectiveness for thermal management in cell/stacks, electrochemical testing of HEA anode in single cell (HEA-GDC||YSZ||LSM-YSZ) and Characterization of pretest and posttest anode materials by TEM and SEM-EDS confirming carbon-free operation.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

Decoupling Li out-diffusion and surface diffusion in the lithiation-assisted epitaxial growth of lithium tungstate

Lithiation-assisted epitaxy offers a flexible and robust approach for synthesizing high-quality Li-containing materials and interfaces with precise control. Here, in this study, we use lithium tungstate (Li x WO 3+x/2 , where x = 0 to 2) as a model system to investigate the intertwined effects of Li out-diffusion-induced compositional changes and surface-diffusion-induced morphological changes. By systematically varying synthesis and processing conditions, we uncover their impact on lithium tungstate film formation. Comprehensive characterizations, including X-ray diffraction, atomic force microscopy, X-ray photoemission spectroscopy and time-of-flight secondary ion mass spectrometry, reveal that low-temperature growth (< 300 °C) followed by high-temperature annealing yields continuous lithium tungstate films with significantly reduced surface roughness. In contrast, high-temperature deposition (≥ 300 °C) accelerates surface diffusion and Li out-diffusion, leading to island formation. Furthermore, in situ scanning transmission electron microscopy demonstrates the beam sensitivity of Li 2 WO 4 and reveals a phase transition from Li 2 WO 4 to LiWO 3.5 under prolonged electron beam exposure. These findings deepen our understanding of how to control composition and morphology of Li-containing films, providing valuable insights for the design and integration of energy materials.

Shi, Jueli [Pacific Northwest National Laboratory ↗
DOE OSTI2023

Predicting the synthesizability of crystalline inorganic materials from the data of known material compositions

Abstract Reliably identifying synthesizable inorganic crystalline materials is an unsolved challenge required for realizing autonomous materials discovery. In this work, we develop a deep learning synthesizability model ( SynthNN ) that leverages the entire space of synthesized inorganic chemical compositions. By reformulating material discovery as a synthesizability classification task, SynthNN identifies synthesizable materials with 7× higher precision than with DFT-calculated formation energies. In a head-to-head material discovery comparison against 20 expert material scientists, SynthNN outperforms all experts, achieves 1.5× higher precision and completes the task five orders of magnitude faster than the best human expert. Remarkably, without any prior chemical knowledge, our experiments indicate that SynthNN learns the chemical principles of charge-balancing, chemical family relationships and ionicity, and utilizes these principles to generate synthesizability predictions. The development of SynthNN will allow for synthesizability constraints to be seamlessly integrated into computational material screening workflows to increase their reliability for identifying synthetically accessible materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High-throughput printing of combinatorial materials from aerosols

The development of new materials and their compositional and microstructural optimization are essential in regard to next-generation technologies such as clean energy and environmental sustainability. However, materials discovery and optimization have been a frustratingly slow process. The Edisonian trial-and-error process is time consuming and resource inefficient, particularly when contrasted with vast materials design spaces 1 . Whereas traditional combinatorial deposition methods can generate material libraries 2,3 , these suffer from limited material options and inability to leverage major breakthroughs in nanomaterial synthesis. Here we report a high-throughput combinatorial printing method capable of fabricating materials with compositional gradients at microscale spatial resolution. In situ mixing and printing in the aerosol phase allows instantaneous tuning of the mixing ratio of a broad range of materials on the fly, which is an important feature unobtainable in conventional multimaterials printing using feedstocks in liquid–liquid or solid–solid phases 4–6 . We demonstrate a variety of high-throughput printing strategies and applications in combinatorial doping, functional grading and chemical reaction, enabling materials exploration of doped chalcogenides and compositionally graded materials with gradient properties. The ability to combine the top-down design freedom of additive manufacturing with bottom-up control over local material compositions promises the development of compositionally complex materials inaccessible via conventional manufacturing approaches.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Amine-Appended Metal–Organic Frameworks as Switch-Like Adsorbents for Energy-Efficient Carbon Capture

The goal of this final project report is to comprehensively summarize the work conducted on project FP-00006194. In accordance with the Project Management Plan (PMP) revised May 2019, and Statement of Project Objectives (SOPO) within, Lawrence Berkeley National Laboratory (LBNL), with industrial partners such as Mosaic Materials, Svante, and Electricore, as well as CCSI 2 , has developed a cost-effective post-combustion CO 2 capture system using diamineappended metal–organic frameworks (MOFs). This project involved (i) synthesis and characterization of framework materials that exhibit a switch-like CO 2 adsorption behavior, (ii) scaling-up of MOF production, development of production cost models, and fabrication of materials, and (iii) deployment of materials in a patented VeloxoTherm process and characterization to optimize the material’s performance in the context of real process streams and conditions. During each of the four project budget periods, the project team met Success Criteria for Year 1 to 3; however, because of the decision to halt the project in Q1 2021, Success Criteria for Year 4 were not achieved.

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

Advancements in Direct Air Capture: Unveiling a Simple and Robust Synthesized Fibrous Amine-functionalized Matrix (FAM) Sorbent for Commercial Scale-up

The escalating challenge of climate change necessitates innovative solutions in the realm of carbon management, particularly in mitigating the impact of fossil fuel emissions. Direct Air Capture (DAC) technology emerges as a critical component within the spectrum of Carbon Capture and Sequestration (CCS) solutions, offering the distinct advantage of directly removing CO2 from the atmosphere irrespective of the source. This attribute grants DAC systems unparalleled flexibility in deployment location sand the potential to make substantial contributions to lowing atmospheric CO2 levels. The success of DAC technologies significantly depends on the development of efficient, economical sorbent capable of selective and durable CO2 capture from ambient air. Recent advancements in material science have led to the exploration of amine-functionalized sorbents, hollow fiber sorbents and membranes, and other novel materials designed to meet these criteria. This study introduces a significant advancement in DAC technology with the development of a Fibrous Amine-functionalized Matrix (FAM) sorbent. The FAM sorbent distinguished itself through its mechanical robustness, a streamlined synthesis process, and the capability for low-temperature regeneration. Its exceptional adsorption-desorption kinetics enable swift CO2 capture and release, crucial for the viability of DAC on a commercial scale.

Wang, Qiuming↗
DOE OSTI2023

Room-Temperature Eutectic Synthesis for Upcycling of Cathode Materials

Ni-rich LiNixMnyCo1−x−yO2 (NMC) materials have been adopted in a range of applications, including electric vehicles. The recycled NMC material from a spent cell would be much more valuable if it could be upgraded to a Ni-rich, more energy-dense version of the material. This work demonstrates a simple, inexpensive, and facile method to upcycle LiNi1/3Mn1/3Co1/3O2 (NMC111, 160 mAh∙g−1), a cathode used in early generations of electric vehicle batteries, to LiNi0.8Mn0.1Co0.1O2 (NMC811, 190 mAh∙g−1), a more energy-dense cathode material. In this study, a preliminary investigation into a room-temperature eutectic synthesis of NMC811 is performed using NMC111, LiOH, and nickel nitrate as precursors. The synthesized material showed the desired crystal structure and stoichiometry, though the cycle life and Li diffusion coefficient need improvement when compared to commercially available NMC811. This study demonstrates an interesting proof of concept of the room-temperature eutectic synthesis process for LIB cathodes and could be improved by tuning the synthesis conditions.

lithium-ion battery↗
DOE OSTI2021

Controllable Thin‐Film Approaches for Doping and Alloying Transition Metal Dichalcogenides Monolayers

Abstract Two‐dimensional (2D) transition metal dichalcogenides (TMDs) exhibit exciting properties and versatile material chemistry that are promising for device miniaturization, energy, quantum information science, and optoelectronics. Their outstanding structural stability permits the introduction of various foreign dopants that can modulate their optical and electronic properties and induce phase transitions, thereby adding new functionalities such as magnetism, ferroelectricity, and quantum states. To accelerate their technological readiness, it is essential to develop controllable synthesis and processing techniques to precisely engineer the compositions and phases of 2D TMDs. While most reviews emphasize properties and applications of doped TMDs, here, recent progress on thin‐film synthesis and processing techniques that show excellent controllability for substitutional doping of 2D TMDs are reported. These techniques are categorized into bottom–up methods that grow doped samples on substrates directly and top–down methods that use energetic sources to implant dopants into existing 2D crystals. The doped and alloyed variants from Group VI TMDs will be at the center of technical discussions, as they are expected to play essential roles in next‐generation optoelectronic applications. Theoretical backgrounds based on first principles calculations will precede the technical discussions to help the reader understand each element's likelihood of substitutional doping and the expected impact on the material properties.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Porous Liquids: Versatile Fusion of Porosity and Fluidity

Porous liquids and fluids with permanent porosity have been explored over the past decade as transformative functional materials for several sustainable chemical processes. This perspective tracks the evolution of porous liquids and summarizes recent advances in the development of porous liquids for several applications, such as sorptive separations, catalysis, etc. Finally, the latter section discusses the prospects of porous liquids in several novel applications (bio applications, gas storage, heat insulation) and machine learning guided pathways for task-specific design and synthesis of porous liquids.

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

Structure Development in Cross-Linked, Soybean Oil-based Waterborne Polyurethanes

Development of waterborne polyurethanes (WPU) using bio-based sources represents a step towards sustainable materials science and industry. We synthesized bio-based cationic water-dispersed crosslinked polyurethanes from high oleic soybean oil (HOSO) polyol, isophorone diisocyanate, and methyldiethanol amine, with varying ionic group contents after neutralization with acetic acid. Our primary objective was to analyze how crosslinking affects the dispersion process and film properties in multifunctional systems. The synthesis-structure-property relationship is elucidated through comprehensive analyses of the products at different stages of the synthesis. The dispersion of the WPU particles in water must occur prior to gelation during the final preparation, leading to incomplete conversion and the formation of imperfect networks. Insight into the synthesis process and polymer structure was gained by simulating polymer network parameters. Morphological analyses using synchrotron-based X-ray scattering and atomic force microscopy revealed a hierarchical structure within the WPU films. Importantly, all the films prepared in this study, without using coalescence agents, have low water absorption and high water contact angles, demonstrating their potential for textile and leather coatings and other applications.

bio-based polymers↗
DOE OSTI2025

A Mössbauer Spectroscopy Investigation of Nickel‐Zinc Ferrites Synthesized by a Self‐Combustion Method for Soft Magnetic Core Applications

Soft ferrites are materials of interest for magnetic cores, as used for wireless charging transformers. Their low permeabilities, high resistivity, and magnetic polarization make them interesting for high-power electric vehicle charging and drive systems. The nickel-zinc-doped ferrites are of particular interest; however, the compositional space is quite large with respect to dopant concentrations, stoichiometric ratios and synthesis technique. Nickel-zinc spinel ferrites with varying nickel-zinc ratios prepared by a self-combustion reaction followed by heat treatment exhibit good crystallinity, and their low-temperature Mössbauer spectra show local magnetism and site occupation in agreement with materials prepared by solid-state reaction. Thus, the combustion synthesis method offers a facile tunability of compositions, which, combined with the possibility of rapid characterization of atomic-scale magnetism by Mössbauer spectroscopy, enables advances in the compositional and processing space at a fast pace. Low-temperature Mössbauer spectroscopy data for samples with increasing nickel content reveals a systematic increase in average hyperfine field (2.8 T/Ni) and decrease in average isomer shift (−0.036 mm/s/Ni) that can determine the nickel/zinc content, even in the absence of applied magnetic field data. Furthermore, a gradual evolution of color is also observed with increasing nickel content, albeit trends in color depend on sintering conditions.

Mössbauer spectroscopy↗
DOE OSTI2025

Impacts of Lanthanum Impurities on Nickel-Rich Cathode Materials

The widespread use of lithium-ion batteries (LIBs) has led to environmental concerns and exacerbated the scarcity of essential minerals, underscoring the urgent need for effective recycling strategies. Among various recycling methods, the hydrometallurgical process is distinguished by its energy efficiency and minimal environmental impact. Nickel-metal hydride (Ni-MH) batteries are a significant source of nickel sulfate (NiSO 4 ) for hydrometallurgical recycling due to their substantial nickel content. A significant challenge arises from the effective separation of lanthanum (La), which results in at least 20 ppm of La being present in the recycled NiSO 4 . This study explores a critical aspect of the recycling process: the impact of La 3+ impurities, introduced through recycled NiSO 4 , on the performance of the synthesized nickel-rich cathode materials. We conducted a thorough investigation into how La 3+ influences morphology and structural integrity during both the synthesis of precursors and the production of cathode materials. Our findings indicate that La 3+ impurities do not adversely affect the morphology or structural integrity of the cathode precursors relative to virgin materials. However, higher concentrations of La 3+ reduce the discharge capacity with enhanced cycle stability by minimizing cation mixing between lithium (Li + ) and nickel (Ni 2+ ) ions within the cathode. Furthermore, this stability is crucial for extending battery life. Therefore, controlling the concentration of La 3+ impurities is essential for optimizing the electrochemical performance of recycled cathode materials.

Corrosion↗
DOE OSTI2024

Enhancing Nitrogen Activation in Electrochemical Reduction: The Role of Rare Earth Oxide Surface Configurations

The pursuit of sustainable ammonia synthesis has prompted the exploration of ambient electrochemical nitrogen reduction reaction (e-NRR) as an alternative to the energy-intensive Haber-Bosch process. Here, this study conducted a theoretical investigation into the use of rare earth oxide materials, specifically dysprosium oxide (Dy 2 O 3 ), as potential electrocatalysts for NRR. Utilizing spin-polarized density functional theory calculations, we explored the interaction between Dy 2 O 3 surfaces and nitrogen (N 2 ) molecules, examining the capability of Dy 2 O 3 to adsorb and activate N 2 under ambient conditions. The results indicate that Dy 2 O 3 surfaces exhibit diverse configurations and bonding environments, providing a variety of reactive sites that display different behaviors in N 2 adsorption and activation. The distinctive electronic structure and surface chemistry of a particular Dy 2 O 3 surface configuration were found to significantly enhance the activation of N 2 by promoting charge transfer, which facilitates the NRR process. This research provides deep insights into the mechanistic pathways of N 2 reduction over Dy 2 O 3 , highlighting the surface properties as pivotal in catalysis. These theoretical insights serve as a foundation for the development of novel rare earth-based electrocatalytic materials for efficient ambient e-NRR, potentially transforming ammonia production into a greener and more energy-efficient process.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Atomic Edge-Guided Polyethylene Crystallization on Monolayer Two-Dimensional Materials

In this report we combine an advanced synthesis of two-dimensional (2D) materials (MoSe 2 ) having well-defined atomic edge configurations with ab initio and atomistic molecular dynamics (MD) simulations to study how atomic edges interact with polyethylene (HDPE) chains in a dilute solution assembly process. Our results reveal that Mo-terminated zigzag (Mo-ZZ) edges act as preferred nucleation sites and strongly interact with HDPE chains. The HDPE chains align in parallel with the Mo-ZZ edges and form arrays of lamellae that are perpendicular to the edges. Interestingly, atomic edge configurations are observed to dramatically change such interactions. The crystallization discrepancy at different edges was demonstrated on the same piece of MoSe 2 with different types of edges. The ab initio and MD simulations between n-alkane (n = 5 and 25), a segment of HDPE, and MoSe 2 suggest that the atomic structures of MoSe 2 can affect their interactions with n-alkane chains. Following the Mo-ZZ edge preferred nucleation principle, controlled long-range alignment of HDPE lamellae can be realized by creating multilayer MoSe 2 with parallel atomic steps. This research opens a pathway toward an atomic level understanding of polymer–2D nanomaterial interactions. It also bridges the gap between atomic-level and long-range mesoscopic structures and introduces a novel strategy for long-range structural control.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Cooperative formation of porous silica and peptides on the prebiotic Earth

Significance Although catalysis by mineral surfaces has been considered to be important in prebiotic chemistry, the role of porous silica phases, with reactions taking place within specific confined environments, has not been explored. This paper proposes that structure direction through interaction of dissolved silica with organic species in aqueous solution produces porous silica catalysts for prebiotic organic reactions to form larger polymerized molecules, with possible control of chirality. This process may involve feedback and amplification if the organics produced by catalysis can also act as structure-directing agents for enhanced synthesis of the catalytic silica structures. To our knowledge, such structure direction and catalysis, though well known in materials science, have not been considered previously in the context of prebiotic chemistry.

58 GEOSCIENCES↗
DOE OSTI2023

Fabrication and characterization of net-shaped iron nitride-amine-epoxy soft magnetic composites

Soft magnetic composites (SMCs) offer a promising alternative to electrical steels and soft ferrites in high performance motors and power electronics. They are ideal for incorporation into passive electronic components such as inductors and transformers, which require a non-permanent magnetic core to rapidly switch magnetization. As a result, there is a need for materials with the right combination of low coercivity, low magnetic remanence, high relative permeability, and high saturation magnetization to achieve these goals. Iron nitride is an attractive soft magnetic material for incorporation into an amine/epoxy resin matrix. This permits the synthesis of net-shaped SMCs using a “bottom-up” approach for overcoming the limitations of current state-of-the-art SMCs made via conventional powder metal processing techniques. In this work we present the fabrication of various net-shaped, iron nitride-based SMCs using two different amine/epoxy resin systems and their magnetic characterization. The maximum volume loading of iron nitride reached was ~77% via hot pressing, which produced SMCs with a saturation magnetic polarization (J s ) of ~0.9 T, roughly 2–3 times the J s of soft ferrites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗