Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Boosting”

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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Ventenata dubia projected to expand in the western United States despite future novel conditions

Abstract Distributions of both native and invasive species are expected to shift under future climate. Species distribution models (SDMs) are often used to explore future habitats, but sources of uncertainty including novel climate conditions may reduce the reliability of future projections. We explore the potential spread of the invasive annual grass ventenata ( Ventenata dubia ) in the western United States under both current and future climate scenarios using boosted regression tree models and 30 global climate models (GCMs). We quantify novel climate conditions, prediction variability arising from both the SDMs and GCMs, and the agreement among GCMs. Results demonstrate that currently suitable habitat is concentrated inside the invaded range of the northwest, but substantial habitat exists outside the invaded range in the Southern Rockies and southwestern US mountains. Future suitability projections vary greatly among GCMs, but GCMs commonly projected decreased suitability in the invaded range and increased suitability along higher elevations of interior mountainous areas. Climate novelty did not appear to undermine the prediction reliability in many cases where the climate–species relationship was fully represented by the occurrence data. GCM‐derived variability resulting from variation in future cool season precipitation and temperature seasonality was greatest in the Rocky Mountains. SDM‐derived variability was higher in currently suitable habitat, and few GCMs projections agreed that these areas would contain future suitable habitat. However, while prediction variability was high, many GCM projections agreed that parts of the Rocky, Wasatch, and Uinta Mountains would contain highly suitable habitat in the future. As disturbances in the interior mountains occur in coming decades, reducing some natural barriers to invasion, land managers, and conservationists will need to monitor for ventenata in post‐disturbance environments. Changes to invasion potential may not play out for several decades, but results related to current potential may have applications for early detection and rapid response planning.

Environmental Sciences & Ecology↗
DOE OSTI2024

Tailoring Binder Molecular Weight to Enhance Slurry-Cast NMC Cathodes for Sulfide Solid-State Batteries

We demonstrate for the first time the critical influence of binder molecular weight on the performance of slurry-cast lithium nickel manganese cobalt oxide (NMC) cathodes in sulfide-based all-solid-state batteries (SSBs). SSBs are increasingly recognized as a safer and potentially more efficient alternative to traditional Li-ion batteries, owing to the superior ionic conductivities and inherent safety features of sulfide solid electrolytes. However, the integration of high-voltage NMC cathodes with sheet-type sulfide solid electrolytes presents significant fabrication challenges. Our findings reveal that higher molecular weight binders not only enhance the discharge capacity and cycle life of these cathodes but also ensure robust adhesion and structural integrity. By optimizing binder molecular weights, we effectively shield the active materials from degradation and mechanical stress, significantly boosting the functionality and longevity of SSBs. These results underscore the paramount importance of binder properties in advancing the practical application of high-performance all-solid-state batteries.

25 ENERGY STORAGE↗
DOE OSTI2021

Reusable Catalysts for Hydroformylation‐Based Reactions

Abstract Catalytic hydroformylation is an important reaction, widely studied by academics and applied in the chemical industry, and it is a paradigmatic example of a chemical reaction that is aligned with most of the Green Chemistry principles. In the last years, the global requirement for more sustainable chemical processes has boosted the development of more active, selective, and reusable hydroformylation catalysts. In this review, we highlight the most recent advances regarding the creation and expansion of reusable catalysts for hydroformylation and sequential processes that use hydroformylation as central reaction. The most relevant strategies for immobilization of hydroformylation catalysts are discussed, along with a critical analysis of their application in synthesis, based on catalytic activity, selectivity, and reusability.

Rodrigues, Fábio M. S.↗
DOE OSTI2021

Structure-Property Relationships and Idiosyncrasies of Bulk, 2D Hybrid Lead Bromide Perovskites

Bulk, 2D hybrid lead bromide perovskites comprise a robust family of halide perovskites with a rich structural and photophysical chemistry witnessed thus far. In an attempt to boost focus on systematically charting the phase space of 2D lead bromide perovskites, it is timely and critical to review the structure-property relationships that are emerging in this family of materials. In this review, we assess the multitude of (100)-orientated lead bromide perovskites, as well as the idiosyncratic (110)-orientated members. We examine the underpopulated phase space of bulk, thick-layer (n>1) lead bromide perovskites, highlighting several examples of structures violating Goldschmidt's tolerance factor with large organic spacers in the cuboctahedral perovskite cages. The narrow and broadband emission is discussed, along with the developed optoelectronic profile of bulk, lead bromide perovskites, as yet. Lastly, we summarize the integration of 2D lead bromide perovskites in optoelectronic devices.

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

Machine learning for accuracy in density functional approximations

Machine learning techniques have found their way into computational chemistry as indispensable tools to accelerate atomistic simulations and materials design. In addition, machine learning approaches hold the potential to boost the predictive power of computationally efficient electronic structure methods, such as density functional theory, to chemical accuracy and to correct for fundamental errors in density functional approaches. In this paper, recent progress in applying machine learning to improve the accuracy of density functional and related approximations is reviewed. Promises and challenges in devising machine learning models transferable between different chemistries and materials classes are discussed with the help of examples applying promising models to systems far outside their training sets.

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

Surface Functionalization of Carbon Black for PEM Fuel Cell Electrodes

Abstract Carbon‐based materials are extensively used in fuel cell applications due to their crucial role in maintaining high performance. Particularly, carbon black (CB) stands out as a preferred electrode material for fuel cells, owing to its high electrical conductivity and large surface area. This review focuses on the functionalization of CB and its use as a support for Pt‐based catalysts in proton exchange membrane fuel cells. Functionalization strategies include oxidation, covalent functionalization, as well as polymer grafting or impregnation. Various approaches to functionalize the CB surface are discussed that effectively tailor the surface properties of electrodes, leading to improved fuel cell performance. The improvements are seen in enhanced dispersibility of catalyst particles, better ionomer distribution, increased catalyst stability, and reduced carbon corrosion. This review provides an overview of various modifications applied to CB to enhance their structural and electrochemical properties, thereby boosting fuel cell performance.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Efficacy of a Short-Term Captive Broodstock Program Compared with Hatchery-Origin Spring Chinook Salmon Derived from the Same Population

Abstract We examined the efficacy of a one-generation (five brood years: 1997–2001) captive broodstock program for spring Chinook Salmon Oncorhynchus tshawytscha by comparing survival rates of captive broodstock progeny (CBP; F2) with that of hatchery-origin fish (HOR) from a conservation hatchery supplementation program in which both groups were derived from the Tucannon River (Washington State) population for the 2000–2006 brood years. Survival rates compared were egg to fry, fry to smolt, egg to smolt, total (ages 3–5) and adult (ages 4+) smolt-to-adult-return (SAR) survival, and total (ages 3–5) and adult (ages 4+) progeny-to-parent (P:P) ratio. Total escapement and adult P:P ratios were also examined to determine if observed demographic benefits to the population continued after the captive broodstock program ended. The CBP group had lower within-hatchery survival than the HOR group, with significant differences in survival at the egg-to-fry and egg-to-smolt stages due to poor egg viability. Mean untransformed total and adult SARs for the CBP were half those of the HOR group; however, SARs did not differ significantly. The CBP also had significantly lower total and adult P:P ratios than the HOR group and were below replacement for six of the seven brood years. While the captive broodstock provided additional fish for release that would not have been available otherwise, overall the CBP performed poorly and below expectations compared with the HOR group, both within the hatchery and after release. The captive broodstock program provided a short-term demographic boost, most notable in the 2008–2010 return years, but the benefit did not carry over after the program ended.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Enhanced detection of paramagnetic fluorine-19 magnetic resonance imaging agents using zero echo time sequence and compressed sensing

Fluorine-19 ( 19 F) magnetic resonance imaging (MRI) is an emerging technique offering specific detection of labeled cells in vivo. Lengthy acquisition times and modest signal-to-noise ratio (SNR) makes three-dimensional spin-density–weighted 19 F imaging challenging. Recent advances in tracer paramagnetic metallo-perfluorocarbon (MPFC) nanoemulsion probes have shown multifold SNR improvements due to an accelerated 19 F T 1 relaxation rate and a commensurate gain in imaging speed and averages. However, 19 F T 2 -reduction and increased linewidth limit the amount of metal additive in MPFC probes, thus constraining the ultimate SNR. To overcome these barriers, we describe a compressed sampling (CS) scheme, implemented using a “zero” echo time (ZTE) sequence, with data reconstructed via a sparsity-promoting algorithm. Our CS-ZTE scheme acquires k-space data using an undersampled spherical radial pattern and signal averaging. Image reconstruction employs off-the-shelf sparse solvers to solve a joint total variation and -norm regularized least square problem. To evaluate CS-ZTE, we performed simulations and acquired 19 F MRI data at 11.7 T in phantoms and mice receiving MPFC-labeled dendritic cells. For MPFC-labeled cells in vivo, we show SNR gains of ~6.3 × with 8-fold undersampling. We show that this enhancement is due to three mechanisms including undersampling and commensurate increase in signal averaging in a fixed scan time, denoising attributes from the CS algorithm, and paramagnetic reduction of T 1 . Importantly, 19 F image intensity analyses yield accurate estimates of absolute quantification of 19 F spins. Overall, the CS-ZTE method using MPFC probes achieves ultrafast imaging, a substantial boost in detection sensitivity, accurate 19 F spin quantification, and minimal image artifacts.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

A comprehensive review on valorization of chestnut processing wastes into bio‐based composites and bioplastics

Abstract This review examines the characterization and utilization of chestnut processing wastes (35%) in the production of bioplastics and biocomposites. In this review, a Web of Science search without any publishing year restriction on the biochemical compositions of all the components of Castanea sativa . The obtaining of bioplastics and biocomposites based on C. sativa was reviewed. First, it highlights the biochemical composition and antioxidant properties of chestnut fruit, shell, burrs, leaves, flowers, and wood focusing on the most important compounds, such as phenolic acids, flavonoids, carbohydrates, Klason lignin, cellulose, and glucan, which can enhance the properties of these materials. Then the review covers using several chestnut extracts and fillers in bioplastics production through solvent casting technique. The mechanical, structural, bioactive properties, and moisture content were optimized through the composition and production. The color, UV absorption, antioxidant, and antimicrobial activity were also discussed. Biocomposites reinforced with chestnut burs, shells, or wood flour increased the intended properties. The enhancements in tensile strength, elastic modulus, and the effects of a pre‐treatment were evaluated. Additionally, it discusses material recovery, recycling, and reuse, particularly how it affects the biodegradability of composites incorporating chestnut waste residues. Highlights Chestnut fruit, shells, and burrs are rich in starch, lignin, and cellulose. The waste of chestnut processing can be used in bioplastics and biocomposites. Chestnut‐based films and biocomposites exhibit promising mechanical properties. The antimicrobial activity, making films, and composites proper for food packaging. New techniques boost performance, offering alternatives to conventional plastics.

Silva, Simão B. [REQUIMTE/LAQV, ISEP, Polytechnic ↗
DOE OSTI2022

AlInP-passivated III–V solar cells grown by dynamic hydride vapor-phase epitaxy

We report the development of AlInP-passivated solar cells grown by dynamic hydride vapor-phase epitaxy (D-HVPE) with AM1.5G efficiencies of 26.0% for single-junction (1J) GaAs cells and 28.0% for GaInP/GaAs (2J) tandems. We compare the device performance of solar cells passivated with AlInP versus control cells passivated with GaInP, which has already enabled near-unity carrier collection in GaAs solar cells. 1J devices passivated with either AlInP or GaInP have an identical open-circuit voltage (V OC ) of 1.06 V and long-wavelength current collection near 95%, indicating that both window materials provide a similar degree of passivation. Adding AlInP passivation to each solar cell structure improves the current collection by 1.3 and 1 mA/cm 2 for the 1J and 2J, respectively. The AlInP also results in a top cell V OC boost of ~40 mV relative to a tandem device passivated only by a thin, highly doped GaInP emitter. Secondary-ion mass spectrometry measurements indicate that although O and Si both incorporate in the AlInP window, they do not appear in the subsequently grown absorber layers and do not impact its ability to passivate the front surface. We expect that these achievements, along with continued optimization, will enable parity of hydride vapor-phase epitaxy (HVPE)-grown device efficiencies with state-of-the-art devices grown by other epitaxial methods in the near future.

14 SOLAR ENERGY↗
DOE OSTI2020

Machine learning-based prediction of enzyme substrate scope: Application to bacterial nitrilases

Predicting the range of substrates accepted by an enzyme from its amino acid sequence is challenging. Although sequenc- and structure-based annotation approaches are often accurate for predicting broad categories of substrate specificity, they generally cannot predict which specific molecules will be accepted as substrates for a given enzyme, particularly within a class of closely related molecules. Combining targeted experimental activity data with structural modeling, ligand docking, and physicochemical properties of proteins and ligands with various machine learning models provides complementary information that can lead to accurate predictions of substrate scope for related enzymes. Here we describe such an approach that can predict the substrate scope of bacterial nitrilases, which catalyze the hydrolysis of nitrile compounds to the corresponding carboxylic acids and ammonia. Each of the four machine learning models (logistic regression, random forest, gradient-boosted decision trees, and support vector machines) performed similarly (average ROC = 0.9, average accuracy = ~82%) for predicting substrate scope for this dataset, although random forest offers some advantages. Finally, this approach is intended to be highly modular with respect to physicochemical property calculations and software used for structural modeling and docking.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Electron‐Deficient and Quinoid Central Unit Engineering for Unfused Ring‐Based A 1 –D–A 2 –D–A 1 ‐Type Acceptor Enables High Performance Nonfullerene Polymer Solar Cells with High V oc and PCE Simultaneously

Abstract Here, a pair of A 1 –D–A 2 –D–A 1 unfused ring core‐based nonfullerene small molecule acceptors (NF‐SMAs), BO2FIDT‐4Cl and BT2FIDT‐4Cl is synthesized, which possess the same terminals (A 1 ) and indacenodithiophene unit (D), coupling with different fluorinated electron‐deficient central unit (difluorobenzoxadiazole or difluorobenzothiadiazole) (A 2 ). BT2FIDT‐4Cl exhibits a slightly smaller optical bandgap of 1.56 eV, upshifted highest occupied molecular orbital energy levels, much higher electron mobility, and slightly enhanced molecular packing order in neat thin films than that of BO2FIDT‐4Cl . The polymer solar cells (PSCs) based on BT2FIDT‐4Cl:PM7 yield the best power conversion efficiency (PCE) of 12.5% with a V oc of 0.97 V, which is higher than that of BO2FIDT‐4Cl ‐based devices (PCE of 10.4%). The results demonstrate that the subtle modification of A 2 unit would result in lower trap‐assisted recombination, more favorable morphology features, and more balanced electron and hole mobility in the PM7:BT2FIDT‐4Cl blend films. It is worth mentioning that the PCE of 12.5% is the highest value in nonfused ring NF‐SMA‐based binary PSCs with high V oc over 0.90 V. These results suggest that appropriate modulation of the quinoid electron‐deficient central unit is an effective approach to construct highly efficient unfused ring NF‐SMAs to boost PCE and V oc simultaneously.

Zhang, Chao↗
DOE OSTI2020

Role of Redox-Inactive Transition-Metals in the Behavior of Cation-Disordered Rocksalt Cathodes

Owing to the capacity boost from oxygen redox activities, Li-rich cation-disordered rocksalts (LRCDRS) represent a new class of promising high-energy Li-ion battery cathode materials. Redox-inactive transition-metal (TM) cations, typically d 0 TM, are essential in the formation of rocksalt phases, however, their role in electrochemical performance and cathode stability is largely unknown. In the present study, the effect of two d 0 TM (Nb 5+ and Ti 4+ ) is systematically compared on the redox chemistry of Mn-based model LRCDRS cathodes, namely Li 1.3 Nb 0.3 Mn 0.4 O 2 (LNMO), Li 1.25 Nb 0.15 Ti 0.2 Mn 0.4 O 2 (LNTMO), and Li 1.2 Ti 0.4 Mn 0.4 O 2 (LTMO). Although electrochemically inactive, d 0 TM serves as a modulator for oxygen redox, with Nb 5+ significantly enhancing initial charge storage contribution from oxygen redox. Further studies using differential electrochemical mass spectroscopy and resonant inelastic X-ray scattering reveal that Ti 4+ is better in stabilizing the oxidized oxygen anions (O n- , 0 < n < 2), leading to a more reversible O redox process with less oxygen gas release. As a result, much improved chemical, structural and cycling stabilities are achieved on LTMO. Detailed evaluation on the effect of d 0 TM on degradation mechanism further suggests that proper design of redox-inactive TM cations provides an important avenue to balanced capacity and stability in this newer class of cathode materials.

25 ENERGY STORAGE↗
DOE OSTI2021

Activating Layered Metal Oxide Nanomaterials via Structural Engineering as Biodegradable Nanoagents for Photothermal Cancer Therapy

Layered metal oxides including MoO 3 and WO 3 have been widely explored for biological applications owing to their excellent biocompatibility, low toxicity, and easy preparation. However, they normally exhibit weak or negligible near-infrared (NIR) absorption and thus are inefficient for photo-induced biomedical applications. Herein, the structural engineering of layered MoO 3 and WO 3 nanostructures is first reported to activate their NIR-II absorption for efficient photothermal cancer therapy in the NIR-II window. White-colored micrometre-long MoO 3 nanobelts are transformed into blue-colored short, thin, defective, interlayer gap-expanded MoO 3–x nanobelts with a strong NIR-II absorption via the simple lithium treatment. The blue MoO 3–x nanobelts exhibit a large extinction coefficient of 18.2 L g –1 cm –1 and high photothermal conversion efficiency of 46.9% at 1064 nm. After surface modification, the MoO 3–x nanobelts can be used as a robust nanoagent for photoacoustic imaging-guided photothermal therapy to achieve efficient cancer cell ablation and tumor eradication under irradiation by a 1064 nm laser. Importantly, the biodegradable MoO 3–x nanobelts can be rapidly degraded and excreted from body. We report the study highlights that the structural engineering of layered metal oxides is a powerful strategy to tune their properties and thus boost their performances in given applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Modifying the Reactivity of Single Pd Sites in a Trimetallic Sn‐Pd‐Ag Surface Alloy: Tuning CO Binding Strength

Abstract Improving control over active‐site reactivity is a grand challenge in catalysis. Single‐atom alloys (SAAs) consisting of a reactive component doped as single atoms into a more inert host metal feature localized and well‐defined active sites, but fine tuning their properties is challenging. Here, a framework is developed for tuning single‐atom site reactivity by alloying in an additional inert metal, which this work terms an alloy‐host SAA. Specifically, this work creates about 5% Pd single‐atom sites in a Pd 33 Ag 67 (111) single crystal surface, and then identifies Sn based on computational screening as a suitable third metal to introduce. Subsequent experimental studies show that introducing Sn indeed modifies the electronic structure and chemical reactivity (measured by CO desorption energies) of the Pd sites. The modifications to both the electronic structure and the CO adsorption energies are in close agreement with the calculations. These results indicate that the use of an alloy host environment to modify the reactivity of single‐atom sites can allow fine‐tuning of catalytic performance and boost resistance against strong‐binding adsorbates such as CO.

Mohrhusen, Lars↗
DOE OSTI2026

Enhanced Electrocatalytic and Cathode‐Electrolyte Interfacial Properties With a Pr‐Based Simple Perovskite/Ruddlesden‐Popper Nanocomposite Cathode in Protonic Ceramic Fuel Cells

The sluggish kinetics and poor stability of the oxygen reduction reaction (ORR) remain the primary bottleneck for achieving high performance in protonic ceramic fuel cells (PCFCs) at intermediate temperatures (400–650°C). In this work, a Pr-based nanocomposite cathode comprised of simple perovskite phase (PrNi 0.7 Co 0.3 O 3-δ ) and Ruddlesden-Popper phase (Co-doped Pr 4 Ni 3 O 10+δ ) is developed. Although PrNi 0.7 Co 0.3 O 3-δ solely stands as a good cathode with facile proton transfer, combining the superior catalytic activity against oxygen on the Ruddlesden-Popper phase boosts the ORR performance further. The designed nanocomposite cathode outperforms the simple perovskite cathode, attributed to enhanced oxygen absorption and surface diffusion with the Ruddlesden-Popper phase. A precursor-based cathode deposition technique is also developed to achieve cathode grain sizes of ∼100 nm. A single cell with the nanocomposite cathode delivers a peak power density of 1.38 W cm −2 at 650°C, among the highest in reported PCFCs with Pr-based cathodes, with a small degradation rate of 0.145 mV h −1 during 250 h stability test. Further investigation of cathode-electrolyte interface revealed interfacial PrO 2 phase formation, promoted by abundant Pr 6 O 11 in the nanocomposite precursor powder, thereby improving both ohmic resistance and stability. These findings highlight the effectiveness of the nanocomposite cathode and underscore its advantages on interfacial properties.

08 - HYDROGEN↗
DOE OSTI2025

Atomistic Simulations of Thermal and Chemical Expansions of PrNi x Co 1‐x O 3‐δ Accelerated by Machine Learning Potentials

The electrodes and solid-state electrolytes in protonic ceramic electrochemical cells (PCECs) experience significant lattice expansions when exposed to high steam concentrations at elevated temperatures. In this paper, phonon calculations based on a new machine learning potential (MLP) are employed to elucidate the volume expansions of the proton-conducting PrNi x Co 1-x O 3-δ (PNC) lattices, manifested under a combined influence of oxygen vacancies (V$^{\cdot\cdot}_O$ ) and proton uptake (OH$^{\cdot}_O$ ) in the bulk at varying Ni/Co occupancies. It is revealed that the Ni/Co occupancy contributes to thermal and chemical expansions differently, where thermal expansions are related to Co occupancy. In contrast, chemical expansions are more closely associated with the Ni occupancy. Both V$^{\cdot\cdot}_O$ and OH$^{\cdot}_O$ lead to higher thermal expansions when compared to the pristine PNC. The temperature increase will negatively impact the hydration-induced chemical expansions. For combined thermal and chemical expansions, it is predicted that the strategies that boost the PCEC's electrochemical performance may harm the electrode–electrolyte interfacial stability, when the Ni occupancy is high, due to severe chemical expansions. Mitigating chemical expansions of the Ni-abundant PNC will benefit the interfacial stability. Finally, the presented computational methods for phonon calculations, based on emerging machine learning interatomic potential techniques are anticipated to have a lasting impact on future PCEC development.

computational prediction↗
DOE OSTI2020

Vacuum-Free, All-Solution, and All-Air Processed Organic Photovoltaics with over 11% Efficiency and Promoted Stability Using Layer-by-Layer Codoped Polymeric Electrodes

Nonfullerene organic photovoltaics (OPVs) have achieved a breakthrough in pushing the efficiency beyond 15%. Although this sheds light on OPV commercialization, the high cost associated with the scalable device fabrications remains a giant challenge. Herein, a vacuum-free, all-solution and all-air processed OPV is reported that yields 11.12% efficiency with a fill factor of 0.725, due to the usages of high-merit polymeric electrodes and modified active blends. The design principle toward the high-merit electrodes is to induce heavy acid doping into the matrices for a raised carrier concentration and mobility, make a large removal of insulating components in the whole matrices rather than surfaces, and restrain the formation of large-domain aggregates. A unique layer-by-layer doping is developed to enable the polymeric electrodes with record-high trade-offs between optical transmittance and electrical conductivity. Moreover, solvent vapor annealing is proposed to boost device efficiency and it has the advantages of finely adjusting the active blend morphology and raising the electron mobility. The resulting devices are highly efficient and most (≈91%) of the initial efficiency are maintained in 30 day storage. Finally, this work indicates bright future for making cost-effective all-solution processed OPVs in air.

14 SOLAR ENERGY↗