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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Failure Mode and Effects Analysis Summary Report

This report provides an overview of the development of failure modes and effects analysis (FMEA) and its implementation as a systematic criticality and risk assessment tool supporting a quality by design (QbD) approach for FCIC research. This report also provides a high-level overview of the results for the FMEA evaluation of two feedstock preprocessing system configurations: (1) generation of pine residue materials for high-temperature pyrolysis conversion and (2) generation of corn stover materials for low-temperature conversion using deacetylation and disc mechanical refining pretreatment for fermentation to hydrocarbons. For the results presented in this report, our FMEA interviews included two approaches. The first approach was to perform FMEA interviews for the entire system of unit operations giving a wholistic system level view. The second approach consisted of detailed interviews for each individual unit operation within the system allowing for a “deep dive” into the specific failures for the individual components within the configuration. These two approaches provide different resolutions of information. The FMEA results of this report were focused on failures associated with meeting critical quality attributes (CQAs) identified for the target conversion processes for each processed feedstock type. The information gathered through the FMEA interviews include estimations of risk scores for meeting each given CQA specification, identification of the impacts for not meeting a CQA specification, capturing causes associated with material attributes and process parameters for each failure, identification of current detection methods, and speculation of potential mitigation strategies for decreasing a failure’s risk score. The complete results of all FMEA interviews are provided in the Appendices of this report.

conversion↗
DOE OSTI2016

Photon up-conversion production in Tb{sup 3+}–Yb{sup 3+} co-doped CaF{sub 2} phosphors prepared by combustion synthesis

Graphical abstract: Up-conversion luminescence from Tb{sup 3+} obtained by energy transfer from Yb{sup 3+} pairs in CaF{sub 2} powder prepared by combustion synthesis. - Highlights: • Calcium fluoride (CaF{sub 2}) powders were prepared by combustion synthesis. • Rare-earth ions doped in this material were found in interstitial sites. • Cooperative up-conversion was observed in Tb{sup 3+}:Yb{sup 3+}:CaF{sub 2} powder. • Energy transfer between Tb{sup 3+} and pairs of Yb{sup 3+} was analyzed using rate equations. - Abstract: Calcium fluoride (CaF{sub 2}) crystalline powders were successfully prepared by the combustion synthesis method. The powder material containing luminescent rare-earth ions, more specifically terbium (Tb{sup 3+}) and ytterbium (Yb{sup 3+}), was studied by X-ray diffraction, scanning electronic microscopy and optical spectroscopy. These ions are allocated in charge compensated interstitial positions of tetragonal (C{sub 4v}) and trigonal (C{sub 3v}) symmetry sites of the cubic (O{sub h}) CaF{sub 2} lattice. Up-conversion (UC) luminescence in Tb{sup 3+} was achieved using a low power diode laser operating at 975 nm. Tb{sup 3+} is insensitive to near-infrared radiation but UC can be achieved via energy transfer from pairs of Yb{sup 3+} ions to Tb{sup 3+} ions. The UC luminescence dynamics of Tb{sup 3+} was used to study the energy transfer mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2018

New operando method for quantifying the relative half-cycle rates of the NO SCR redox cycle over Cu-exchanged zeolites

An operando experimental method for monitoring relative variations in half-cycle rates of the Cu redox-cycle model of selective-catalytic-reduction (SCR) is demonstrated, along with a kinetic model for predicting the same. Conversion inflections (CI) can occur at SCR onset within Cu/SCR catalysts; transient CI involves initial conversion growth to an intermediate value greater than exists at steady state (SS) before degrading to the SS value. While similar CI has been reported for Fe/SCR catalysts as being due to NH 3 inhibition, Cu/SCR CI is inconsistent with a similar origin. Rather, Cu/SCR CI is due to imbalances in the redox-half-cycle rates, and will occur when reduction is faster than oxidation. The temporal CI shape varies with the redox-cycle kinetic parameters and model formulation, and can be used to study the same. Here, we demonstrate the first measurements of dynamic half-cycle rate balancing at SCR onset, use CI and onset transients to study variations in half-cycle rates under Standard, Fast and NO 2 SCR, and present the first redox-cycle model showing CI. The new operando method and model provides a basis for better understanding the SCR redox process, and determining the individual half-cycles kinetic model formulation and parameters.

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

Direct Conversion of MnO2 into Atomic Mn Sites for Oxygen Reduction

Development of platinum group metal (PGM)-free catalysts has been investigated to replace the platinum group metal catalyst in future inexpensive polymer electrolyte membrane (PEM) fuel cells. Usually, synthetic methods for these PGM-free catalysts involve introducing transition-metal salts or molecules. Herein, we demonstrate a facile synthetic method to prepare PGM-free Mn-N-C catalysts by directly converting manganese oxides into highly active MnN4 sites. Typically, MnO2 is used as a Mn source. Ammonium chloride and benzimidazole are introduced during high-temperature treatment to enhance catalytic activity and stability further. Ammonia generated from the decomposition of ammonium chloride can improve the intrinsic ORR activity of MnNx moieties through chemical or electronic effects by introducing additional nitrogen groups. The Mn-N-C catalyst exhibits promising ORR activity, achieving a half-wave potential of 0.83 V in 0.5 M H2SO4, outperforming most PGM-free ORR catalysts. The robust carbon structure resulting from organic-molecule treatment is also verified by electrochemical and physical characterization, thereby improving the catalyst's durability.

Yang, Xiaoxuan↗
DOE OSTI2019

Efficient Solution Methods for Large-scale Optimization Problems Constrained by Time-dependent Partial Differential Equations (Final Report)

The objectives of this project are to devise and analyze efficient solvers for several classes of PDE- constrained optimization problems. The project was initially focused on, but not restricted to time- dependent PDE-constraints such as parabolic equations, time-dependent fluid flows (Navier-Stokes equations), hyperbolic equations (Burgers equation, shallow water equations). Other constraints considered are PDEs with stochastic coefficients. Additional elements of interest are the handling of problems with control and/or state inequality constraints or non-differentiable regularization terms, and boundary controls. A direction of work not initially listed among the goals, which was triggered by conversations with DOE scientists from the Sandia National Labs, is to develop efficient solvers for optimization- based domain-decomposition PDE-solvers. Also targeted in the project are a number of technical issues necessary for facilitating the integration of the methods resulted from this project with existing high-performance packages developed at DOE national labs; this integration is expected to further enable the scientific community to use the novel methods. An example of such a task is the need to develop algebraic multigrid (AMG) versions of the algorithms. A list of accomplishments in several areas is detailed as well as a list of publications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Etching of transition metal dichalcogenide monolayers into nanoribbon arrays

Two-dimensional transition metal dichalcogenide (TMDC) nanoribbons are reported to exhibit interesting properties distinctly different from their 2D analogues, including a change of transport properties depending on the edge structure, enhanced exciton correlation effect and thermoelectric property. In this work we report a successful preparation method for large arrays of 2D TMDC nanoribbons without a template, using a reducing agent aqueous etchant. This approach is a simple and tuneable way for generating TMDC ( e.g. MoS 2 and MoSe 2 ) nanoribbons from CVD grown 2D TMDCs on Si/SiO 2 through liquid phase mechano-chemical reaction. The reducing agent converts Mo(IV) from the defect sites to a lower oxidation state, thus expanding the defects. Water acts as a detaching and tearing medium that pulls the TMDC flake into nanoribbons. The area of conversion, density, and aspect ratio of the nanoribbons can be tuned by concentration and potency of the etchant. The 2D nanoribbons possess high structural integrity, zigzag edges with chalcogen termination, and an increase of bandgap when ribbon width decreases. This method allows a scalable approach for 2D nanoribbons to be prepared for various applications.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Affinity-assisted protein modification and recycling

Methods for preparing a protein conjugate having a defined number of conjugate groups are provided. The method includes: forming a mixture containing a macrocyclic matrix material and a plurality of proteins; eluting the proteins to obtain a first separated protein fraction and a second separated protein fraction, wherein substantially all of the proteins in the first separated protein fraction have the same number of handle moieties; contacting the handle moieties with a conversion reagent under conditions sufficient to convert the handle moieties in the first separated protein fraction to reactive moieties; and contacting the reactive moieties with a conjugation reagent under conditions sufficient to form a plurality of protein conjugates, wherein substantially all of the protein conjugates in the plurality have the same number of conjugate groups. Methods also include recovering enzymes and other proteins from mixtures for isolation and/or reuse of the enzymes and proteins.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Photovoltaic performance of Ag-doped CdS quantum dots for solar cell application

Graphical abstract: Photovoltaic performance of un-doped and Ag-doped CdS quantum dots were studied. The enhancement in photovoltaic performance might be due to the increase in carrier concentration and additional energy level creation due to Ag doping in FTO/TiO{sub 2}/Ag-doped CdS QDs solar cell. - Highlights: • Un-doped and Ag-doped CdS QDs were successfully deposited on TiO{sub 2}/FTO. • Optical response was found to be high for 3% Ag-doped CdS QDs. • The absorption edge for the 3% Ag-doped CdS was found to be 550 nm. • The highest power conversion efficiency was 1.25% for 3% Ag-doped CdS QDs. - Abstract: Un-doped and Ag-doped CdS quantum dots (QDs) were deposited on spin coated TiO{sub 2} photoanode material by Successive Ionic Layer Adsorption and Reaction (SILAR) method. Systematic investigations were carried out in the deposited un-doped and Ag-doped CdS QDs using powder X-ray diffraction (PXRD), field emission scanning electron microscopy (FESEM) and UV–vis-NIR spectrum. Finally, the FTO/TiO{sub 2}/un-doped CdS and FTO/TiO{sub 2}/Ag-doped CdS QDs were successfully assembled to study the photovoltaic performance under standard one sun illumination of AM 1.5, 100 mW/cm{sup 2}. Photovoltaic parameters, such as short-circuit photocurrent density, open circuit voltage, fill factor and conversion efficiency were found to be 1.37 mA/cm{sup 2}, 0.72 V, 61.5% and 0.61% respectively, for un-doped CdS. Ag-doped CdS QDs shows enhanced photovoltaic parameters such as short-circuit photocurrent density, open circuit voltage, fill factor and conversion efficiency which were 2.35 mA cm{sup 2}, 0.74 V, 71.8% and 1.25% respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2015

TU-F-CAMPUS-I-01: Investigation of the Effective Dose From Bolus Tracking Acquisitions at Different Anatomical Locations in the Chest for CT

Purpose: Stationary table acquisitions (Bolus tracking) in X-ray Computed Tomography (CT) can Result in dose length products (DLP) comparable to spiral scans. It is today unclear whether or not the effective dose (E) for Bolus Tracking can be approximated using target region specific conversion factors (E/DLP). The purpose of this study was to investigate how E depends on the anatomical location of the Bolus Tracking in relation to Chest CT scans with the same DLP. Methods: Effective doses were approximated for the ICRP 110 adult Reference Male (AM) and adult Reference Female (FM) computational voxel phantoms using software for CT dose approximations (pre-simulated MC data). The effective dose was first approximated for a Chest CT scan using spiral technique and a CTDIvol (32 cm) of 6 mGy. The effective dose from the spiral scan was then compared to E approximated for contiguous Bolus Tracking acquisitions (1 cm separation), with a total collimation of 1 cm, over different locations of the chest of the voxel phantoms. The number of rotations used for the Bolus Tracking acquisitions was adjusted to yield the same DLP (32 cm) as the spiral scan. Results: Depending on the anatomical location of the Bolus Tracking, E ranged by factors of 1.3 to 6.8 for the AM phantom and 1.4 to 3.3 for the AF phantom, compared to the effective dose of the spiral scans. The greatest E for the Bolus Tracking acquisitions was observed for anatomical locations coinciding with breast tissue. This can be expected as breast tissue has a high tissue weighting factor in the calculation of E. Conclusion: For Chest CT scans, the effective dose from Bolus Tracking is highly dependent on the anatomical location where the scan is administered and will not always accurately be represented using target region specific conversion factors.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Lignin Valorization: Emerging Approaches

Lignin, an aromatic biopolymer found in plant cell walls, is a key component of lignocellulosic biomass and generally utilized for heat and power. However, lignin's chemical composition makes it an attractive source for biological and catalytic conversion to fuels and chemicals. Bringing together experts from biology, catalysis, engineering, analytical chemistry, and techno-economic/life-cycle analysis, Lignin Valorization presents a comprehensive, interdisciplinary picture of how lignocellulosic biorefineries could potentially employ lignin valorization technologies. Chapters will specifically focus on the production of fuels and chemicals from lignin and topics covered include (i) methods for isolating lignin in the context of the lignocellulosic biorefinery, (ii) thermal, chemo-catalytic, and biological methods for lignin depolymerization, (iii) chemo-catalytic and biological methods for upgrading lignin, (iv) characterization of lignin, and (v) techno-economic and life-cycle analysis of integrated processes to utilize lignin in an integrated biorefinery. The book provides the latest breakthroughs and challenges in upgrading lignin to fuels and chemicals for graduate students and researchers in academia, governmental laboratories, and industry interested in biomass conversion.

09 BIOMASS FUELS↗
DOE OSTI2020

Efficient Organic Solar Cell with 16.88% Efficiency Enabled by Refined Acceptor Crystallization and Morphology with Improved Charge Transfer and Transport Properties

Abstract Single‐layered organic solar cells (OSCs) using nonfullerene acceptors have reached 16% efficiency. Such a breakthrough has inspired new sparks for the development of the next generation of OSC materials. In addition to the optimization of electronic structure, it is important to investigate the essential solid‐state structure that guides the high efficiency of bulk heterojunction blends, which provides insight in understanding how to pair an efficient donor–acceptor mixture and refine film morphology. In this study, a thorough analysis is executed to reveal morphology details, and the results demonstrate that Y6 can form a unique 2D packing with a polymer‐like conjugated backbone oriented normal to the substrate, controlled by the processing solvent and thermal annealing conditions. Such morphology provides improved carrier transport and ultrafast hole and electron transfer, leading to improved device performance, and the best optimized device shows a power conversion efficiency of 16.88% (16.4% certified). This work reveals the importance of film morphology and the mechanism by which it affects device performance. A full set of analytical methods and processing conditions are executed to achieve high efficiency solar cells from materials design to device optimization, which will be useful in future OSC technology development.

Zhu, Lei↗
DOE OSTI2024

Rotating cylinder electrode in reactive CO 2 capture: Identifying active C species via transport, VLE models and kinetics

Here, this article explores technical challenges and potential methodologies for understanding electrochemical Reactive CO 2 Capture (RCC) mechanisms. RCC offers potential energy cost advantages by directly converting captured CO 2 into fuels and chemicals, unlike traditional carbon capture and utilization (CCU) processes that require sequential capture, concentration, and compression. However, direct conversion of captured CO 2 introduces complexity due to additional equilibrium buffer reactions, making it challenging to identify active species for reduction in electrochemical studies. This article discusses methods to integrate transport, thermodynamics, and kinetics concepts to identify active carbon sources in RCC. Vapor‐Liquid Equilibrium (VLE) and transport models are validated against experimental results obtained in a gastight rotating cylinder electrode reactor and are shown as useful tools for studying RCC in heterogeneous electrocatalysts across different capture agents, solvents, and temperatures. This article establishes an experimental framework for advancing research in electrochemical RCC.

Electrocatalysis↗
DOE OSTI2015

Rapid metabolic analysis of Rhodococcus opacus PD630 via parallel 13 C‐metabolite fingerprinting

ABSTRACT For rapid analysis of microbial metabolisms, 13 C‐fingerprinting employs a set of tracers to generate unique labeling patterns in key amino acids that can highlight active pathways. In contrast to rigorous 13 C‐metabolic flux analysis ( 13 C‐MFA), this method aims to provide metabolic insights without expensive flux measurements. Using 13 C‐fingerprinting, we investigated the metabolic pathways in Rhodococcus opacus PD630, a promising biocatalyst for the conversion of lignocellulosic feedstocks into value‐added chemicals. Specifically, seven metabolic insights were gathered as follows: (1) glucose metabolism mainly via the Entner–Doudoroff (ED) pathway; (2) lack of glucose catabolite repression during phenol co‐utilization; (3) simultaneous operation of gluconeogenesis and the ED pathway for the co‐metabolism of glucose and phenol; (4) an active glyoxylate shunt in acetate‐fed culture; (5) high flux through anaplerotic pathways (e.g., malic enzyme and phosphoenolpyruvate carboxylase); (6) presence of alternative glycine synthesis pathway via glycine dehydrogenase; and (7) utilization of preferred exogenous amino acids (e.g., phenylalanine). Additionally, a 13 C‐fingerprinting kit was developed for studying the central metabolism of non‐model microbial species. This low‐cost kit can be used to characterize microbial metabolisms and facilitate the design‐build‐test‐learn cycle during the development of microbial cell factories. Biotechnol. Bioeng. 2016;113: 91–100. © 2015 Wiley Periodicals, Inc.

Hollinshead, Whitney D.↗
DOE OSTI2024

On the cogent formulation of an elastomeric silicone ink material for direct ink write ( DIW ) 3D printing

Abstract Adhesives and sealants show fine rheology with good physical and mechanical properties as viscous pastes, a possible starting point for developing direct ink writing (DIW) 3D printing ink. However, many commercial adhesives and sealants take days or weeks to cure fully. DIW 3D‐printed parts made directly from these sealants are not designed for a scalable manufacturing process and high‐volume production. Moreover, most of these adhesives and sealants have volume shrinkage during cure. A systematic understanding of formulation methods and design principles for an elastomeric silicone DIW ink can overcome these issues. This study presents the cogent formulation development of a 3D printable thermoset elastomer silicone that gels and cures isotropically in minutes, reducing cycle time for rapid ink development with no shrinkage during cure. More specifically, we outline the principles of raw material selection of a formulation to achieve excellent rheology, printability, synchronized working, and gel time fitting requirements closer to scalable manufacturing. The reaction kinetics and their corresponding 3D‐printed structural properties are also described. Interest in future work is toward a rational DIW 3D printing ink material development protocol and use of machine learning (ML). Highlights Formulation method flexibility and design principle of DIW ink. Raw material selection principle to achieve optimal rheology for DIW printing. Ink gel kinetics for large‐scale DIW manufacturing. Hydrosilylation conversion over time at different ambient temperatures. Structural properties of DIW 3D printed parts.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Promotional Effects of In on Non-Oxidative Methane Transformation Over Mo-ZSM-5

In this paper, we present a new class of catalysts, InMo-ZSM- 5 , which can be prepared by indium impregnation of Mo-ZSM- 5 . The incorporation of indium dramatically decreases coke formation during methane dehydroaromatization. The benzene and C 2 hydrocarbons selectivity among total hydrocarbons over InMo-ZSM- 5 remains comparable to that of Mo-ZSM- 5 despite reduced methane conversion due to decreased coke formation. We found 1 wt% indium to be optimal loading for reducing coke selectivity to half that of Mo-ZSM- 5 . Characterization methods were not helpful in discerning the interaction of In with Mo but experiments with bimetallic 1In2Mo-ZSM- 5 and mechanical mixture 1In+2Mo-ZSM- 5 suggest that In and Mo need to be in close proximity to suppress coke formation. Finally, this is supported by temperature programmed reduction experiments which show that In incorporation leads to lower Mo reduction temperature in In2Mo-ZMS- 5 .

36 MATERIALS SCIENCE↗
DOE OSTI2015

Accounting for radiative forcing from albedo change in future global land-use scenarios

We demonstrate the effectiveness of a new method for quantifying radiative forcing from land use and land cover change (LULCC) within an integrated assessment model, the Global Change Assessment Model (GCAM). The method relies on geographically differentiated estimates of radiative forcing from albedo change associated with major land cover transitions derived from the Community Earth System Model. We find that conversion of 1 km² of woody vegetation (forest and shrublands) to non-woody vegetation (crops and grassland) yields between 0 and –0.71 nW/m² of globally averaged radiative forcing determined by the vegetation characteristics, snow dynamics, and atmospheric radiation environment characteristic within each of 151 regions we consider globally. Across a set of scenarios designed to span a range of potential future LULCC, we find LULCC forcing ranging from –0.06 to –0.29 W/m² by 2070 depending on assumptions regarding future crop yield growth and whether climate policy favors afforestation or bioenergy crops. Inclusion of this previously uncounted forcing in the policy targets driving future climate mitigation efforts leads to changes in fossil fuel emissions on the order of 1.5 PgC/yr by 2070 for a climate forcing limit of 4.5 Wm –2 , corresponding to a 12–67 % change in fossil fuel emissions depending on the scenario. Scenarios with significant afforestation must compensate for albedo-induced warming through additional emissions reductions, and scenarios with significant deforestation need not mitigate as aggressively due to albedo-induced cooling. In all scenarios considered, inclusion of albedo forcing in policy targets increases forest and shrub cover globally.

Jones, Andrew D.↗
DOE OSTI2023

Lignin-based carbon quantum dots with high fluorescence performance prepared by supercritical catalysis and solvothermal treatment for tumor-targeted labeling

The poor fluorescence performance of lignin-based carbon quantum dots (L-CQDs) prepared using the bottom-up method has hindered their development. Here, in this study, a two-step strategy was proposed to efficiently enhance the fluorescence properties of L-CQDs. Lignin was first cracked using an ethanol supercritical/noble metal catalyst; then, the L-CQDs were prepared with the cracked lignin fragments as carbon precursors without adding any modified reagents. Compared with the OL-CQDs prepared by the traditional one-pot hydrothermal method, the L-CQDs-1 prepared from CL-1 containing much low molecular weight compounds, and have photoluminescence (increased from 63 to 975) and excellent up-conversion photoluminescence (enhanced by 16.3 to 963), which significantly enhanced by about 15 times and 60 times, respectively. They can emit bright blue fluorescence under both ultraviolet and near-infrared light irradiation owing to a large amount of surface defects caused by the rich compound composition. When L-CQDs-1 were combined with, and quenched by folic acid (FA), the prepared FA@L-CQDs-1 show the ability to target and label tumor cells. This study opens new avenues for the preparation of L-CQDs with high fluorescence performance using lignocellulosic material without heteroatom additives.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Polydopamine Surface Coating Synergizes the Antimicrobial Activity of Silver Nanoparticles

Metal nanoparticles, especially silver nanoparticles (AgNPs), have drawn increasing attention for antimicrobial applications. Most studies have emphasized on the correlations between the antibacterial potency of AgNPs and the kinetics of metallic to ionic Ag conversion, while other antimicrobial mechanisms have been underestimated. In this work, we focused on the surface effects of polydopamine (PDA) coating on the antimicrobial activity of AgNPs. A method of fast deposition of PDA was used to synthesize the PDA-AgNPs with controllable coating thickness ranging from 3 to 25 nm. The antimicrobial activities of the PDA-AgNPs were analyzed by fluorescence-based growth curve assays on Escherichia coli. The results indicated that the PDA-AgNPs exhibited significantly higher antibacterial activities than poly(vinylpyrrolidone)-passivated AgNPs (PVP-AgNPs) and PDA themselves. It was found that the PDA coating synergized with the AgNPs to prominently enhance the potency of the PDA-AgNPs against bacteria. Additionally, the analysis of X-ray photoelectron spectroscopy and Fourier transform infrared spectroscopy elucidated that the synergistic effects could be originated from the interaction/coordination between Ag and catechol group on the PDA coating. The synergistic effects led to increased generation of reactive oxygen species and the consequent bacterial damage. Overall, these findings demonstrated the importance of the surface effects on the antimicrobial properties of AgNPs. The underlying molecular mechanisms have shined light on the future development of more potent metal nanoparticle-based antimicrobial agents.

36 MATERIALS SCIENCE↗