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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

The Development of Catalysts for Upgrading of Pyrolysis Vapor for Refinery Feedstocks and Intermediates: Cooperative Research and Development, CRADA Number CRD-12-00497 (Final Report)

Fast pyrolysis of biomass with vapor phase upgrading (VPU) can produce refinery feedstocks or intermediates that can meet the Department of Energy’s goal of cost-competitive hydrocarbon fuels by 2017. A key technical barrier for this technology is the lack of selective, cost effective catalysts that can produce high yields of fuel-appropriate hydrocarbons from the pyrolysis vapors. In overcoming this barrier, it will be important to engage leading catalyst development companies to devote their resources and expertise to the development of these materials. Thus, we propose a Cooperative Research and Development Agreement (CRADA) between the National Renewable Energy Laboratory (NREL), a world leader in biomass pyrolysis research and Johnson Matthey (JM), a world leader in the production of advanced catalyst materials to develop and test novel catalysts for efficient VPU. Through its Intercat Inc. subsidiary in Savannah, Ga., Johnson Matthey is internationally recognized as a leader in zeolite-based vapor phase upgrading in refinery duties and an emerging developer of biomass conversion technologies. The research and development efforts described in the proposed work will build upon existing collaborations between NREL and JM and play to the strengths of both institutions. NREL will analyze the composition of pyrolysis vapors as an input to catalyst design, screen and test catalysts, characterize the resulting oil and conduct techno-economic analysis. Catalyst samples will be produced and funded by JM. JM will design and synthesize catalysts, characterize fresh and used catalysts and develop catalyst supports needed to achieve commercially meaningful lifetimes. The project will span catalyst development and testing from the fundamental stage using quantum mechanical modeling and chemical reaction analysis to catalyst screening to integrated pilot studies.

09 BIOMASS FUELS↗
DOE OSTI2023

Modular Functionalization of Metal‐Organic Frameworks for Nitrogen Recovery from Fresh Urine**

Abstract Nitrogen recovery from wastewater represents a sustainable route to recycle reactive nitrogen (Nr). It can reduce the demand of producing Nr from the energy‐extensive Haber‐Bosch process and lower the risk of causing eutrophication simultaneously. In this aspect, source‐separated fresh urine is an ideal source for nitrogen recovery given its ubiquity and high nitrogen contents. However, current techniques for nitrogen recovery from fresh urine require high energy input and are of low efficiencies because the recovery target, urea, is a challenge to separate. In this work, we developed a novel fresh urine nitrogen recovery treatment process based on modular functionalized metal–organic frameworks (MOFs). Specifically, we employed three distinct modification methods to MOF‐808 and developed robust functional materials for urea hydrolysis, ammonium adsorption, and ammonia monitoring. By integrating these functional materials into our newly developed nitrogen recovery treatment process, we achieved an average of 75 % total nitrogen reduction and 45 % nitrogen recovery with a 30‐minute treatment of synthetic fresh urine. The nitrogen recovery process developed in this work can serve as a sustainable and efficient nutrient management that is suitable for decentralized wastewater treatment. This work also provides a new perspective of implementing versatile advanced materials for water and wastewater treatment.

Guo, Lei↗
DOE OSTI2023

Modular Functionalization of Metal‐Organic Frameworks for Nitrogen Recovery from Fresh Urine

Nitrogen recovery from wastewater represents a sustainable route to recycle reactive nitrogen (Nr). It can reduce the demand of producing Nr from the energy-extensive Haber-Bosch process and lower the risk of causing eutrophication simultaneously. In this aspect, source-separated fresh urine is an ideal source for nitrogen recovery given its ubiquity and high nitrogen contents. However, current techniques for nitrogen recovery from fresh urine require high energy input and are of low efficiencies because the recovery target, urea, is a challenge to separate. In this work, we developed a novel fresh urine nitrogen recovery treatment process based on modular functionalized metal–organic frameworks (MOFs). Specifically, we employed three distinct modification methods to MOF-808 and developed robust functional materials for urea hydrolysis, ammonium adsorption, and ammonia monitoring. By integrating these functional materials into our newly developed nitrogen recovery treatment process, we achieved an average of 75 % total nitrogen reduction and 45 % nitrogen recovery with a 30-minute treatment of synthetic fresh urine. The nitrogen recovery process developed in this work can serve as a sustainable and efficient nutrient management that is suitable for decentralized wastewater treatment. This work also provides a new perspective of implementing versatile advanced materials for water and wastewater treatment.

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

Thermohydraulic Design Analysis of the Target Assembly in the Material Plasma Exposure Experiment Facility

The Material Plasma Exposure eXperiment (MPEX) project seeks to design a steady-state linear plasma facility at Oak Ridge National Laboratory that will be used to study plasma-material interactions (PMIs) at fusion prototypic levels, supporting the evaluation and development of materials for the next generation of fusion devices. This study is focused on PMI exposure of small-size neutron-irradiated specimens, which are clamped onto an actively cooled component. A thermohydraulic evaluation of a new MPEX target assembly design to assess the appropriate operation during MPEX operation is presented. To further guide the design and assess the structural integrity of the components under expected loads, preliminary thermomechanical stress analyses were also conducted. To ensure good thermal contact between the components, thermal interface materials, such as silver flexible graphite, were used in the assembly. It was found that the maximum target temperatures of 1572, 1463, and 1315 K were obtained for Grafoil thicknesses of 0.61, 0.38, and 0.25 mm, respectively. The distribution of the axial deformation at high heat fluxes showed that there are no gaps between components, indicating good contact at material interfaces. Moreover, the contact pressure between the target and other components indicated that very good contact was established at these interfaces. Furthermore, the stress-strain conditions for the target will be further used to assess the appropriate operation during MPEX experiments and gain insight into materials science phenomena during PMI experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Demonstration of Niobium Tin in 218 MHz Low-beta Quarter Wave Accelerator C

A 218 MHz quarter wave niobium cavity has been fabricated for the purpose of demonstrating Nb3Sn technology on a low-beta accelerator cavity. Niobium-tin has been established as a promising next generation SRF material, but development has focused primarily in high- beta elliptical cell cavities. This material has a significantly higher TC than niobium, allowing for design of higher frequency quarter wave cavities (that are subsequently smaller) as well as for significantly lowered cooling requirements (possibly leading to cryocooler based designs). The fabrication, initial cold testing, and Nb3Sn coating are discussed as well as test plans and details of future applications.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Materials Design using an Active Subspace-based Batch Bayesian Optimization Approach

Integrated computational materials engineering (ICME) calls for integrating simulation tools and/or experiments to develop new materials and materials systems. However, implementation of ICME approaches is challenging mainly due to the considerable computational expense of such frameworks and large dimensionality of the design space. Addressing these challenges is thus critical to the success of ICME initiatives. We present here a specific Bayesian optimization framework designed to address these two challenges. In particular, we propose an active subspace batch Bayesian optimization framework. The framework makes use of dimension reduction via the active subspace method and makes use of the ability to query in parallel via the batch Bayesian optimization approach. Here, the integration of these techniques leads to significant efficiency improvements while maintaining accuracy.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Demonstration of Niobium Tin in 218 MHz Low-beta Quarter Wave Accelerator C

A 218 MHz quarter wave niobium cavity has been fabricated for the purpose of demonstrating Nb3Sn technology on a low-beta accelerator cavity. Niobium-tin has been established as a promising next generation SRF material, but development has focused primarily in high- beta elliptical cell cavities. This material has a significantly higher TC than niobium, allowing for design of higher frequency quarter wave cavities (that are subsequently smaller) as well as for significantly lowered cooling requirements (possibly leading to cryocooler based designs). The fabrication, initial cold testing, and Nb3Sn coating are discussed as well as test plans and details of future applications.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Substituted polynorbornene membranes: a modular template for targeted gas separations

Polynorbornenes are ideal materials for systematic structure–property investigations designed to correlate gas-transport properties to polymer structure. The modular nature of norbornene-based systems provides a facile route towards the synthesis of diverse polymeric materials. Though many valuable correlations between gas-permeability and polynorbornene structure have been summarized in a prior review (2017), many of these efforts focused heavily on the design of materials with high permeabilities. More recently, the design of next-generation polynorbornene membranes has shifted toward the development of materials that are highly selective for multiple targeted gas separations. Since 2017, tremendous progress has been realized in the preparation of stable and highly selective polynorbornenes for membrane-based gas separations. Examples include polynorbornene derivatives that exhibit very high selectivity for CO 2 /N 2 and light hydrocarbon (e.g., C 3 +/C 1 ) separations, some of which exhibit gas separation performances that approach or exceed the 2008 upper bound. In this work, we summarize prior findings, present recent developments in the field of advanced polynorbornene membrane materials for targeted gas separations, and provide an outlook for the future of this field of research.

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

Ionic‐Liquid Free and Flexible Transistors Made of 2D Material Inks

The development of thin-film transistors (TFTs) using 2D materials is crucial for enabling scalable, low-cost, and flexible electronics. Currently, 2D TFTs with the highest performance have been achieved by using ionic-liquid gating (ILG), a technique suited for proof-of-concept studies. However, ILG suffers from slow switching speeds, temperature sensitivity, poor long-term stability, and integration challenges, making it unsuitable for practical use. Moreover, typical fabrication methods for 2D TFTs involve harsh conditions such as strong acids or high temperatures (>300 °C), limiting integration with flexible substrates. This work provides the first demonstration of an ILG-free, all-2D-material TFT fabricated onto a flexible substrate. Water-based graphene and hexagonal boron nitride (h-BN) inks are printed to deposit the electrodes and dielectric layers, respectively. The MoS 2 channel is produced via supramolecular interfacial self-assembly, yielding uniform, monolayer-rich films transferable to rigid and flexible substrates. The resulting TFTs operate below 3 V, exhibit negligible leakage current, and achieve field-effect mobilities up to 0.46 cm 2 V −1 s −1 (rising to 2.47 cm 2 V −1 s −1 with silver electrodes) measured under ambient conditions, while maintaining excellent mechanical flexibility. This work establishes a low-cost and scalable solution-processable platform for flexible electronics based on 2D materials that match requirements for practical applications.

2D materials↗
DOE OSTI2022

Advancing Post-Combustion CO 2 Capture through Increased Mass Transfer and Lower Degradation

The over-arching goal of the proposed project is to develop three techniques to enable aqueous post-combustion CO 2 capture technologies to meet the DOE performance and cost targets of 90% CO 2 capture, 95% purity, at a cost of less than $30/tonne CO 2 captured. This will be accomplished by the development of materials and processes to increase mass transfer in the absorber and reduce the environmental impacts. While constantly working to reduce the cost of CO 2 capture via solvent development and process & heat integration, increasing CO 2 mass transfer through development of custom dynamic packing materials and tuning solvent physical properties may offer a route to increased solvent capacity, lower energy consumption and reduced aerosol formation. The environmental concerns that have been identified in amine-based CO 2 capture systems, nitrosamines specifically, are another critical element that will be addressed in this project. The specific objectives of the project were to: 1) conduct detailed studies to understand how solvent physical properties and aerosol formation are impacted by additives; 2) quantify the CO 2 mass transfer improvement from the dynamic polarity packing in the absorber and the additive-modified solvent using the existing UK bench-scale CO 2 capture unit; 3) quantify the energy consumption savings associated with enhanced mass transfer; 4) quantify the benefits of the UK’s electrochemical cell to decompose nitrosamines; and 5) collect the necessary information/data to conduct a high-level TEA assessment of the proposed technologies. The project involved the fabrication and installation of customized dynamic polarity packing and an investigation into the understanding of the impact of chemical additives on solvent properties to increase CO 2 mass transfer in the absorber column, and lastly the design of an electrochemical cell to decompose nitrosamines in a water wash. After both systems were fabricated, they were tested at UK facilities, including on the bench-scale CO 2 capture unit under parametric and long-term operation.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2022

Reticular Chemistry for Highly Porous Metal–Organic Frameworks: The Chemistry and Applications

Current global crises related to clean energy and the environment entail the development of materials that are capable of addressing these challenges. Metal–organic frameworks (MOFs), a class of functional materials assembled from metal-containing nodes and organic ligands via coordination bonds, have been successfully developed for various applications, including catalysis, toxic chemical removal, and gas storage and separation, as a result of their highly tailorable nature and precisely engineered pore structures. In particular, the exceptionally high surface areas and porosities of MOFs are two of their most attractive characteristics and place them among the best porous materials for the storage of clean energy gases, such as hydrogen and methane. Reticular chemistry stands out as a prominent approach to the design of MOFs as this strategy allows for the rational top-down design of frameworks guided by topological nets to afford extended framework structures with precise architectural arrangements at the molecular level. Furthermore, bridging the gap between reticular chemistry design strategies and highly porous MOFs can facilitate the development of next-generation high-performance materials through state-of-the-art chemical design.

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

Synthesis of Ionic Ultramicroporous Polymers for Selective Separation of Acetylene from Ethylene

The design of highly stable and efficient porous materials is essential for developing breakthrough hydrocarbon separation methods based on physisorption to replace currently used energy-intensive distillation/absorption technologies. Efforts to develop advanced porous materials such as zeolites, coordination frameworks, and organic polymers have met with limited success. Here, a new class of ionic ultramicroporous polymers (IUPs) with high-density inorganic anions and narrowly distributed ultramicroporosity is reported, which are synthesized by a facile free-radical polymerization using branched and amphiphilic ionic compounds as reactive monomers. A covalent and ionic dual-crosslinking strategy is proposed to manipulate the pore structure of amorphous polymers at the ultramicroporous scale. The IUPs exhibit exceptional selectivity (286.1–474.4) for separating acetylene from ethylene along with high thermal and water stability, collaboratively demonstrated by gas adsorption isotherms and experimental breakthrough curves. Modeling studies unveil the specific binding sites for acetylene capture as well as the interconnected ultramicroporosity for size sieving. Finally, the porosity-engineering protocol used in this work can also be extended to the design of other ultramicroporous materials for the challenging separation of other key gas constituents.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Anomaly Detection in Materials Digital Twins with Multiscale ICME for Additive Manufacturing

Detecting anomaly in fatigue and fracture experimental materials science is an interesting yet challenging topic. The reasons are threefold. First, the anomalous microstructure feature that gives rise to structural failure is small, sometimes in the order of 10 -7 of the interrogated volume. This, in turn, results in a highly imbalanced classification problem in machine learning (ML). Second, the consequence is high, in the sense that the test specimen is destructed in such case. Third, the convolution between microstructure stochasticity and the small probability of void nucleation, growth, and coalescence makes failure and fracture a hard-to-predict and challenging problem in materials science due to its irreproducibility, even experimentally. In this paper, we developed a materials digital twin and applied anomaly detection methods to detect voids and anomaly in additive manufacturing (AM). The materials digital twin is driven by two integrated computational materials engineering (ICME) models, which are kinetic Monte Carlo (kMC) and crystal plasticity finite element method (CPFEM). In conclusion, we demonstrated that by using anomaly detection, it is possible to detect voids and other defects in materials digital twin, which paves way for future research in integrating materials digital twin with its physical counterpart.

ICME↗
DOE OSTI2022

Topography inversion in scanning tunneling microscopy of single-atom-thick materials from penetrating substrate states

Scanning tunneling microscopy (STM) is one of the indispensable tools to characterize surface structures, but the distinction between atomic geometry and electronic effects based on the measured tunneling current is not always straightforward. In particular, for single-atomic-thick materials (graphene or boron nitride) on metallic substrates, counterintuitive phenomena such as a larger tunneling current for insulators than for metal and a topography opposite to the atomic geometry are reported. Using first-principles density functional theory calculations combined with analytical modeling, we reveal the critical role of penetrating states of metallic substrates that surpass 2D material states, hindering the measurement of intrinsic 2D materials states and leading to topography inversion. Our finding should be instrumental in the interpretation of STM topographies of atomic-thick materials and in the development of 2D material for (opto)electronic and various quantum applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Mesolytic cleavage of homobenzylic ethers for programmable end-of-life function in redoxmers

Irreparable chemical damage to redox-active monomers, oligomers, and polymers (i.e. redoxmers) limits the lifetime of energy storage devices (e.g. redox flow batteries) by causing electrode and membrane fouling, as well as irreversible capacity loss. To predictably restore device and materials performance, it is desirable to add programmed destruction capabilities into these damage-prone materials. Here, we report the use of triggerable retrograde reactions to achieve programmable end-of-life function in redoxmers. Retrograde reactions are intended to break up damaged redoxmer materials into more soluble small-molecule constituents to prevent irreparably fouling battery interfaces. We investigated the redox-triggered mesolytic cleavage of homobenzylic ethers (HBEs) for this purpose. Combining experimental methods with simulations, we probed the influence of ring substituents on the programmable bond-scission behavior of HBEs. Variation of para-substituents on the HBEs allowed us to modify the oxidation potential, degradation pathway, and electrochemical mechanisms of the generated products. Given its ideal oxidation potential, we selected the para-methoxy-based HBE as the cleavage scaffold and integrated it with dialkoxybenzene, TEMPO, viologen, and para-nitrobenzene redox centers for compatibility, bulk deconstruction, and electrode defouling tests. Upon applying a high oxidation potential, the redox-active pendant is cleaved from the backbone via HBE bonds; of the four redox centers tested, three of them remained fully redox active. Viologen-appended redox active polymers with HBE linkers were cleaved to fully separate the redox centers from the backbone. Polymer-filmed electrodes were partially restored following HBE oxidation defouling. Here these studies highlight the co-design of new materials functions for developing sustainable energy storage materials.

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

Bayesian optimization scheme for the design of a nanofibrous high power target

High Power Targetry (HPT) R&D is critical in the context of increasing beam intensity and energy for next generation accelerators. Many target concepts and novel materials are being developed and tested for their ability to withstand extreme beam environments; the HPT R&D Group at Fermilab is developing an electrospun nanofiber material for this purpose. The performance of these nanofiber targets is sensitive to their construction parameters, such as the packing density of the fibers. Lowering the density improves the survival of the target, but reduces the secondary particle yield. Optimizing the lifetime and production efficiency of the target poses an interesting design problem, and in this paper we study the applicability of Bayesian optimization to its solution. We first describe how to encode the nanofiber target design problem as the optimization of an objective function, and how to evaluate that function with computer simulations. We then explain the optimization loop setup. Thereafter, we present the optimal design parameters suggested by the algorithm, and close with discussions of limitations and future refinements.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Bayesian Optimization Scheme for the Design of a Nanofibrous High Power Target

High Power Targetry (HPT) R\&D is critical in the context of increasing beam intensity and energy for next generation accelerators. Many target concepts and novel materials are being developed and tested for their ability to withstand extreme beam environments; the HPT R\&D Group at Fermilab is developing an electrospun nanofiber material for this purpose. The performance of these nanofiber targets is sensitive to their construction parameters, such as the packing density of the fibers. Lowering the density improves the survival of the target, but reduces the secondary particle yield. Optimizing the lifetime and production efficiency of the target poses an interesting design problem, and in this paper we study the applicability of Bayesian optimization to its solution. We first describe how to encode the nanofiber target design problem as the optimization of an objective function, and how to evaluate that function with computer simulations. We then explain the optimization loop setup. Thereafter, we present the optimal design parameters suggested by the algorithm, and close with discussions of limitations and future refinements.

43 PARTICLE ACCELERATORS↗