Search NASA⌕ Search

SEARCH · Search NASA

Results for “Yield function”

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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Origin of Broad-Band Emission and Impact of Structural Dimensionality in Tin-Alloyed Ruddlesden–Popper Hybrid Lead Iodide Perovskites

Hybrid organic-inorganic lead halide perovskites have shown promising results as active layers in light-emitting diodes, typically utilizing the near-monochromatic, free exciton emission. Some perovskite compounds, however, show broad-band emission that is more intense than the free exciton counterpart. In this study, we show that the light emission properties of Ruddlesden-Popper hybrid perovskites PEA 2 MA n-1 Pb n I 3n+1 (PEA = phenethylammonium, MA = methylammonium) can be tuned by Sn alloying and are highly sensitive to Sn %. With increasing dimensionality, the broad-band emission quantum yield decreases drastically, from 23% in n = 1 to <1% for the n = 3 compound. Using density functional theory calculations and transient reflectance spectroscopy, the broad emission is identified as originating from self-trapped excitons. A dynamic picture of the formation process is also presented, for which ultrafast (<5 ps) hole-trapping at the Sn site is the first step, followed by electron localization from Coulombic interaction. These findings are particularly valuable for designing perovskite materials with intense room-temperature broad-band emission for solid-state lighting applications.

14 SOLAR ENERGY↗
DOE OSTI2023

Complete integration of carbene-transfer chemistry into biosynthesis

Biosynthesis is an environmentally benign and renewable approach that can be used to produce a broad range of natural and, in some cases, new-to-nature products. However, biology lacks many of the reactions that are available to synthetic chemists, resulting in a narrower scope of accessible products when using biosynthesis rather than synthetic chemistry. A prime example of such chemistry is carbene-transfer reactions. Although it was recently shown that carbene-transfer reactions can be performed in a cell and used for biosynthesis, carbene donors and unnatural cofactors needed to be added exogenously and transported into cells to effect the desired reactions, precluding cost-effective scale-up of the biosynthesis process with these reactions. Here, in this paper, we report the access to a diazo ester carbene precursor by cellular metabolism and a microbial platform for introducing unnatural carbene-transfer reactions into biosynthesis. The α-diazoester azaserine was produced by expressing a biosynthetic gene cluster in Streptomyces albus. The intracellularly produced azaserine was used as a carbene donor to cyclopropanate another intracellularly produced molecule—styrene. The reaction was catalysed by engineered P450 mutants containing a native cofactor with excellent diastereoselectivity and a moderate yield. Our study establishes a scalable, microbial platform for conducting intracellular abiological carbene-transfer reactions to functionalize a range of natural and new-to-nature products and expands the scope of organic products that can be produced by cellular metabolism.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Highly fluorescent purine-containing conjugated copolymers with tailored optoelectronic properties

Conjugated copolymers containing electron donor and acceptor units in their main chain have emerged as promising materials for organic electronic devices due to their tunable optoelectronic properties. In this work, we describe the use of direct arylation polymerization to create a series of fully π-conjugated copolymers containing the highly tailorable purine scaffold as a key design element. To create efficient coupling sites, dihalopurines are flanked by alkylthiophenes to create a monomer that is readily copolymerized with a variety of conjugated comonomers, ranging from electron-donating 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine to electron-accepting 4,7-bis(5-bromo-3-hexylthiophen-2-yl)benzo[c][1,2,5]thiadiazole. The comonomer choice and electronic nature of the purine scaffold allow the photophysical properties of the purine-containing copolymers to be widely varied, with optical bandgaps ranging from 1.96–2.46 eV, and photoluminescent quantum yields as high as Φ = 0.61. Frontier orbital energy levels determined for the various copolymers using density functional theory tight binding calculations track with experimental results, and the geometric structures of the alkylthiophene-flanked purine monomer and its copolymer are found to be nearly planar. The utility of direct arylation polymerization and intrinsic tailorability of the purine scaffold highlight the potential of these fully conjugated polymers to establish structure–property relationships based on connectivity pattern and comonomer type, which may broadly inform efforts to advance purine-containing conjugated copolymers for various applications.

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

Insights from high-fidelity modeling of industrial rotary bell atomization

The global automotive industry sprayed over 2.6 billion liters of paint in 2018, much of which through electrostatic rotary bell atomization, a highly complex process involving the fluid mechanics of rapidly rotating thin films tearing apart into micrometer-thin filaments and droplets. Coating operations account for 65% of the energy usage in a typical automotive assembly plant, representing 10,000s of gigawatt-hours each year in the United States alone. Optimization of these processes would allow for improved robustness, reduced material waste, increased throughput, and significantly reduced energy usage. Here, we introduce a high-fidelity mathematical and algorithmic framework to analyze rotary bell atomization dynamics at industrially relevant conditions. Our approach couples laboratory experiment with the development of robust non-Newtonian fluid models; devises high-order accurate numerical methods to compute the coupled bell, paint, and gas dynamics; and efficiently exploits high-performance supercomputing architectures. These advances have yielded insight into key dynamics, including i) parametric trends in film, sheeting, and filament characteristics as a function of fluid rheology, delivery rates, and bell speed; ii) the impact of nonuniform film thicknesses on atomization performance; and iii) an understanding of spray composition via primary and secondary atomization. These findings result in coating design principles that are poised to improve energy- and cost-efficiency in a wide array of industrial and manufacturing settings.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Achieving uniaxial magnetic anisotropy in Ce2⁢Fe17⁢N3 through Co- and Sm-substitution

Th2⁢Zn17−type structure-based permanent magnets, such as Sm2⁢Fe17⁢N3, offer strong potential as alternatives to neodymium magnets (NdFeB), but their practical use is limited by phase stability and the scarcity of Sm. Ce-based counterparts, particularly Ce2⁢Fe17⁢N3, are attractive low-cost candidates, yet their intrinsic planar magnetic anisotropy restricts permanent-magnet performance. Here, we induce uniaxial magnetic anisotropy in Ce2⁢Fe17⁢N3 through two approaches: (i) Co substitution on the Fe sublattice and (ii) partial substitution of Ce with Sm. Combined density functional theory and experimental results show that both strategies modify the 3⁢𝑑–4⁢𝑓 interactions and band filling, yielding magnetization values up to ∼1.2T and magnetocrystalline anisotropy energies exceeding 1MJ/m3 for Co-alloyed compositions, with significantly larger anisotropy achieved upon Sm substitution. In addition, the Sm-substituted Ce2⁢Fe17⁢N3 samples exhibit enhanced high-temperature stability compared to Sm2⁢Fe17⁢N3. These findings demonstrate that Ce2⁢Fe17⁢N3-based alloys can deliver magnetic performance suitable for permanent-magnet applications while reducing cost and reliance on critical rare-earth elements, and they provide practical design guidelines for rare-earth-lean magnets for energy and industrial applications.

Pokhrel, Nabaraj [ORNL] (ORCID:0000000328283076)↗
DOE OSTI2021

Configuration and performance of the ATLAS b -jet triggers in Run 2

Several improvements to the ATLAS triggers used to identify jets containing b-hadrons (b-jets) were implemented for data-taking during Run 2 of the Large Hadron Collider from 2016 to 2018. These changes include reconfiguring the b-jet trigger software to improve primary-vertex finding and allow more stable running in conditions with high pile-up, and the implementation of the functionality needed to run sophisticated taggers used by the offline reconstruction in an online environment. These improvements yielded an order of magnitude better light-flavour jet rejection for the same b-jet identification efficiency compared to the performance in Run 1 (2011–2012). The efficiency to identify b-jets in the trigger, and the conditional efficiency for b-jets that satisfy offline b-tagging requirements to pass the trigger are also measured. Correction factors are derived to calibrate the b-tagging efficiency in simulation to match that observed in data. The associated systematic uncertainties are substantially smaller than in previous measurements. In addition, b-jet triggers were operated for the first time during heavy-ion data-taking, using dedicated triggers that were developed to identify semileptonic b-hadron decays by selecting events with geometrically overlapping muons and jets.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

A stochastic electricity market clearing formulation with consistent pricing properties

We argue that deterministic market clearing formulations introduce arbitrary distortions between day-ahead and expected real-time prices that bias economic incentives. We extend and analyze a previously proposed stochastic clearing formulation in which the social surplus function induces penalties between day-ahead and real-time quantities. We prove that the formulation yields price bounded price distortions, and we show that adding a similar penalty term to transmission flows and phase angles ensures boundedness throughout the network. We prove that when the price distortions are zero, day-ahead quantities equal a quantile of their real-time counterparts. The undesired effects of price distortions suggest that stochastic settings provide significant benefits over deterministic ones that go beyond social surplus improvements. Finally, we propose additional metrics to evaluate these benefits.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2019

Kelvin Probe Force Microscopy for High-Resolution Imaging of Hydrogen in Steel and Aluminum Alloys (Q3 Progress Report)

SRNL is working with Sandia NL, Pacific Northwest NL and Oak Ridge NL in the H-Mat consortium with the objective of developing materials with a higher resistance to hydrogen attack. Understanding the mechanism of hydrogen interactions in metal alloys is continually a topic of interest for applications which involve the long-term storage of hydrogen. Atomic hydrogen segregates to regions of extended defects, such as grain and phase boundaries, and can cause stress and premature cracking through a process known as hydrogen embrittlement. Advanced microstructural imaging techniques, with minimal sample preparation needs, that are capable of resolving hydrogen segregation at the nanometer scale is needed. Current imaging technologies to aid in understanding the effects of hydrogen in metals involve primarily fractography after mechanical testing. Hydrogen segregated at the surface and particularly at surface defect sites changes the local work function of the material. This can be measured by Kelvin Probe Force Microscopy, KPFM, a variant of atomic force microscopy (AFM). KPFM produces surface potential images and is capable of measuring the local change in work function of surfaces with very high spatial resolution. The spatial resolution of KPFM is optimally ~5 nm, yielding very high hydrogen concentration/microstructure coloration capabilities. By locating the presence of hydrogen and its relationship with extended defects, it may be possible to develop microstructures less susceptible to hydrogen embrittlement. The objective of this effort is to assess the utility of KPFM to determine the H 2 concentration profiles surrounding complex microstructural features in high strength steel and aluminum alloys subjected to high pressure hydrogen exposure.

08 HYDROGEN↗
DOE OSTI2019

Kelvin Probe Force Microscopy for High-Resolution Imaging of Hydrogen in Steel and Aluminum Alloys

SRNL is working with Sandia NL, Pacific Northwest NL and Oak Ridge NL in the H-Mat consortium with the objective of developing materials with a higher resistance to hydrogen attack. Understanding the mechanism of hydrogen interactions in metal alloys is continually a topic of interest for applications which involve the long-term storage of hydrogen. Atomic hydrogen segregates to regions of extended defects, such as grain and phase boundaries, and can cause stress and premature cracking through a process known as hydrogen embrittlement. Advanced microstructural imaging techniques, with minimal sample preparation needs, that are capable of resolving hydrogen segregation at the nanometer scale is needed. Current imaging technologies to aid in understanding the effects of hydrogen in metals involve primarily fractography after mechanical testing. Hydrogen segregated at the surface and particularly at surface defect sites changes the local work function of the material. This can be measured by Kelvin Probe Force Microscopy, KPFM, a variant of atomic force microscopy (AFM). KPFM produces surface potential images and is capable of measuring the local change in work function of surfaces with very high spatial resolution. The spatial resolution of KPFM is optimally ~5 nm, yielding very high hydrogen concentration/microstructure coloration capabilities. By locating the presence of hydrogen and its relationship with extended defects, it may be possible to develop microstructures less susceptible to hydrogen embrittlement. The objective of this effort is to assess the utility of KPFM to determine the H 2 concentration profiles surrounding complex microstructural features in high strength steel and aluminum alloys subjected to high pressure hydrogen exposure.

08 HYDROGEN↗
DOE OSTI2017

Crowded Field Galaxy Photometry: Precision Colors in the CLASH Clusters

We present a new method for photometering objects in galaxy clusters. We introduce a mode-filtering technique for removing spatially variable backgrounds, improving both detection and photometric accuracy (roughly halving the scatter in the red sequence compared to previous catalogs of the same clusters). This method is based on robustly determining the distribution of background pixel values and should provide comparable improvement in photometric analysis of any crowded fields. We produce new multiwavelength catalogs for the 25 CLASH cluster fields in all 16 bandpasses from the UV through the near-IR, as well as rest-frame magnitudes. A comparison with spectroscopic values from the literature finds a ∼30% decrease in the redshift deviation from previously released CLASH photometry. This improvement in redshift precision, in combination with a detection scheme designed to maximize purity, yields a substantial upgrade in cluster member identification over the previous CLASH galaxy catalog. We construct luminosity functions for each cluster, reliably reaching depths of at least 4.5 mag below M* in every case, and deeper still in several clusters. We measure M* , α, and their redshift evolution, assuming the cluster populations are coeval, and find little to no evolution of α,−0.9≲〈α〉≲−0.8, and M* values consistent with passive evolution. We present a catalog of galaxy photometry, photometric and spectroscopic redshifts, and rest-frame photometry for the full fields of view of all 25 CLASH clusters. Not only will our new photometric catalogs enable new studies of the properties of CLASH clusters, but mode-filtering techniques, such as those presented here, should greatly enhance the data quality of future photometric surveys of crowded fields.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Quantum chemical replica-exchange umbrella sampling molecular dynamics simulations reveal the formation mechanism of iron phthalocyanine from iron and phthalonitrile

Phthalocyanine (Pc) and its metal complexes (MPcs) have been used industrially since their discovery in the early 20th century. The phthalonitrile (PN) method is a well-known synthesis method in which Pc or MPc can be afforded by heating a mixture of PN and metal powders over 280 °C with only moderate yield. However, the formation mechanism of the phthalocyanines and the intermediate stages of this seemingly simple reaction have yet to be fully understood. To study this mechanism computationally, we carried out quantum chemical molecular dynamics (MD) simulations based on the density-functional tight-binding (DFTB) method, applying the replica-exchange umbrella sampling (REUS) method, starting from four PN molecules and one iron atom. The DFTB-REUS-MD simulations successfully yielded FePc, and a metastable structure very similar to FePc but with a reactive nitrene unit was also identified that might explain the incomplete conversion of the reactants into FePc. Furthermore, analysis of the MD trajectories reveals a three-step FePc formation mechanism for the PN method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Facile Preparation of Light Emitting Organic Metal Halide Crystals with Near-Unity Quantum Efficiency

Here, we report the synthesis and characterization of (Ph 4 P) 2 SbCl 5 , a novel ionically bonded organic metal halide hybrid with a zero-dimensional (0D) structure at the molecular level. By cocrystallization of tetraphenylphosphonium (Ph 4 P + ) and antimony (Sb 3+ ) chloride salts, (Ph 4 P) 2 SbCl 5 bulk single crystals can be prepared in high yield, which exhibit a highly efficient broadband red emission peaked at 648 nm with a photoluminescence quantum efficiency (PLQE) of around 87%. Density functional theory (DFT) calculations reveal the origin of emission as phosphorescence from the excitons localized at SbCl 5 2– with strong excited-state structural distortion. Interestingly, (Ph 4 P) 2 SbCl 5 bulk crystals with a PLQE of around 100% can be prepared via a rapid crystal growth process within minutes, followed by a spontaneous structural transformation. It was found that the rapid growth process yielded a yellow emitting kinetically favored metastable product containing solvent molecules, which turned into the red emitting thermodynamically stable product slowly at room temperature or quickly upon thermal treatment.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Atomically precise graphene nanoribbon heterojunctions from a single molecular precursor

The rational bottom-up synthesis of atomically defined graphene nanoribbon (GNR) heterojunctions represents an enabling technology for the design of nanoscale electronic devices. Synthetic strategies used thus far have relied on the random copolymerization of two electronically distinct molecular precursors to yield GNR heterojunctions. In this paper we report the fabrication and electronic characterization of atomically precise GNR heterojunctions prepared through late-stage functionalization of chevron GNRs obtained from a single precursor. Post-growth excitation of fully cyclized GNRs induces cleavage of sacrificial carbonyl groups, resulting in atomically well-defined heterojunctions within a single GNR. The GNR heterojunction structure was characterized using bond-resolved scanning tunnelling microscopy, which enables chemical bond imaging at T = 4.5 K. Scanning tunnelling spectroscopy reveals that band alignment across the heterojunction interface yields a type II heterojunction, in agreement with first-principles calculations. Finally, GNR heterojunction band realignment proceeds over a distance less than 1 nm, leading to extremely large effective fields.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Minimizing Energy Consumption from Connected Signalized Intersections by Reinforcement Learning

Explicit energy minimization objectives are often discouraged in signal optimization algorithms due to its negative impact on mobility performance. One potential direction to solve this problem is to provide a balanced objective function to achieve desired mobility with minimized energy consumption. This research developed a reinforcement learning (RL) based control with reward functions considering energy and mobility in a joint manner-a penalty function is introduced for number of stops. Further, we proposed a clustering-based technique to make the state-space finite which is critical for a tractable implementation of the RL algorithm. We implemented the algorithm in a calibrated NG-SIM network within a traffic micro-simulator-PTV VISSIM. With sole focus on energy, we report 47% reduction in energy consumption when compared with existing signal control schemes, however causing a 65.6% increase in system travel time. In contrast, the control strategy focusing on energy minimization with penalty for stops yields 6.7% reduction in energy consumption with 27% increase in system travel time. The developed RL algorithm with a flexible penalty function in the reward will achieve desired energy goals for a network of signalized intersections without compromising on the mobility performance.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Ligand‐Mediated Quantum Yield Enhancement in 1‐D Silver Organothiolate Metal–Organic Chalcogenolates

X-ray free electron laser (XFEL) microcrystallography and synchrotron single-crystal crystallography are used to evaluate the role of organic substituent position on the optoelectronic properties of metal–organic chalcogenolates (MOChas). MOChas are crystalline 1D and 2D semiconducting hybrid materials that have varying optoelectronic properties depending on composition, topology, and structure. While MOChas have attracted much interest, small crystal sizes impede routine crystal structure determination. A series of constitutional isomers where the aryl thiol is functionalized by either methoxy or methyl ester are solved by small molecule serial femtosecond X-ray crystallography (smSFX) and single crystal rotational crystallography. While all the methoxy examples have a low quantum yield (0-1%), the methyl ester in the ortho position yields a high quantum yield of 22%. Here, the proximity of the oxygen atoms to the silver inorganic core correlates to a considerable enhancement of quantum yield. Four crystal structures are solved at a resolution range of 0.8–1.0 Å revealing a collapse of the 2D topology for functional groups in the 2- and 3- positions, resulting in needle-like crystals. Further analysis using density functional theory (DFT) and many-body perturbation theory (MBPT) enables the exploration of complex excitonic phenomena within easily prepared material systems.

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

Deep Learning–Assisted Multiobjective Optimization of Geological CO 2 Storage Performance under Geomechanical Risks

In geological CO 2 storage, designing the optimal well control strategy for CO 2 injection to maximize CO 2 storage while minimizing the associated geomechanical risks is not trivial. This challenge arises due to pressure buildup, CO 2 plume migration, the highly nonlinear nature of geomechanical responses to rock-fluid interaction, and the high computational cost associated with coupled flow and geomechanics simulations. In this paper, we introduce a novel optimization framework to address these challenges. The optimization problem is formulated as follows: maximize total CO 2 storage while minimizing geomechanical risks by adjusting the injection schedules within bounded constraints. The geomechanical risks are primarily driven by injection-induced pressure build-up, which is characterized by ground displacement and the induced microseismicity. We used the Fourier neural operator (FNO)-based deep learning model to construct surrogate models, replacing the time-consuming coupled flow and geomechanics simulations for evaluating the aforementioned objective functions. The developed surrogate models have been incorporated into a multiobjective optimization framework through a genetic algorithm to reduce the computational burden. The proposed optimization framework reduces the computational cost from approximately 2,400 hours, when using objective function evaluations based on physics-based simulations, to around 20 minutes. A set of Pareto-optimal solutions of the proposed workflow yields nontrivial optimal decisions, reducing the microseismicity potential and the vertical displacement. This Pareto front highlights the optimal trade-offs between CO 2 storage amount, safety, and ground displacement, emphasizing the need for careful optimization and management of injection strategies to achieve a balanced outcome. The novelty of this work is twofold. First, we demonstrate the importance of incorporating the minimization of the geomechanical risks as objective functions into the CO 2 storage optimization workflow to mitigate the potential risk of induced microseismicity and ground displacement. Second, we leverage the FNO-based surrogate models to optimize a real-field CO 2 storage operation.

42 ENGINEERING↗
DOE OSTI2022

The Effect of Cell Geometry and Trigger Method on the Risks Associated with Thermal Runaway of Lithium-Ion Batteries

Consideration of thermal runaway heat output variability is paramount for the development of safe lithium-ion battery assemblies. This study utilizes data gathered from fractional thermal runaway calorimetry (FTRC) experiments to conduct a comparative analysis of thermal runaway heat output for three cell formats (18650, 21700, and 33600) as a function of trigger method (heaters, internal short-circuiting device, and nail penetration). The analysis is based on comparisons for the calculated total energy yield, fractional energy yield, heat rate, and heat flux. This study reveals that nail penetration tends to result in higher thermal runaway heat output for larger cells (21700 & 33600); these experiments also tended to result in higher fractions of the total energy being released through the cell body. The smaller cells (18650) did not appear to have significant variation in heat output as a function of trigger method. This finding suggests that, for this cell type, worst-case scenario heat output could be achievable in assembly level testing regardless of the utilized trigger method. This study also demonstrates successful translation of FTRC results, as recorded in the Battery Failure Databank, into meaningful analysis that breaks down the influence of specific conditions on thermal runaway heat output.

calorimetry↗