Engineering Papers⌕ Search

SEARCH · Engineering Papers

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 1,747 records · Page 97
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

ChIMES: A Force Matched Potential with Explicit Three-Body Interactions for Molten Carbon

We present a new force field and development scheme for atomistic simulations of materials under extreme conditions. These models, which explicitly include twoand three-body interactions, are generated by fitting linear combinations of Chebyshev polynomials through force matching to trajectories from Kohn–Sham density functional theory (DFT).We apply our method to liquid carbon near the diamond/graphite/liquid triple point and at higher densities and temperatures, where metallization and manybody effects may be substantial. We show that explicit inclusion of three-body interaction terms allows our model to yield improved descriptions of both dynamic and structural properties over previous empirical potential efforts, while exhibiting transferability to nearby state points. The simplicity of our functional form and subsequent efficiency of parameter determination allows for extension of DFT to experimental time and length scales while retaining most of its accuracy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2006

Foreign Object Damage in a Gas-Turbine Grade Silicon Nitride by Spherical Projectiles of Various Materials

Assessments of foreign object damage (FOD) of a commercial, gas-turbine grade, in situ toughened silicon nitride ceramic (AS800, Honeywell Ceramics Components) were made using four different projectile materials at ambient temperature. AS800 flexure target specimens rigidly supported were impacted at their centers in a velocity range from 50 to 450 m/s by spherical projectiles with a diameter of 1.59 mm. Four different projectile materials were used including hardened steel, annealed steel, silicon nitride ceramic, and brass. Post-impact strength of each target specimen impacted was determined as a function of impact velocity to appraise the severity of local impact damage. For a given impact velocity, the degree of strength degradation was greatest for ceramic balls, least for brass balls, and intermediate for annealed and hardened steel balls. For steel balls, hardened projectiles yielded more significant impact damage than annealed counterparts. The most important material parameter affecting FOD was identified as hardness of projectiles. Impact load as a function of impact velocity was quasi-statically estimated based on both impact and static indentation associated data.

Choi, Sung R.↗
DOE OSTI2018

CsTFL1b may regulate the flowering time and inflorescence architecture in cucumber (Cucumis sativus L.)

Highlights: • Phylogenetic analysis suggested that CsTFL1b was far from the AtTFL1 in Arabidopsis. • CsTFL1b exhibits different expression pattern from TFL1 of Arabidopsis. • CsTFL1b has conserved function in regulating flowering time. • CsTFL1b can partially rescue the terminal flower structure of tfl1-11 mutant. Cucumber is an important vegetable with indeterminate growth habit which is beneficial to its yield. In this study, we cloned the TFL1 homolog CsTFL1b in cucumber. CsTFL1b shares highly sequence similarity to TFL1 from Arabidopsis and has conservative histidine amino acid residue which is necessary for TFL1 function. However, phylogenetic analysis suggested that cucurbits TFL1s (CsTFL1b of cucumber and CmTFL1 of melon) formed a subclade which is far from the AtTFL1 in Arabidopsis or CEN in Antirrhinum. CsTFL1b was highest expressed in male flower but barely expressed in SAM which was different from TFL1 in Arabidopsis with highly transcription accumulation in SAM and CsTFL1b was located in nucleus and cytoplasm. Upon ectopic expression of CsTFL1b in Arabidopsis, the flowering time of transgenic plants was significantly delayed in both wild type and tfl1-11 mutant background but the terminal flower phenotype of tfl1-11 mutant was partially rescued. These results may underlie the discrepant function of CsTFL1b in cucumber from that in Arabidopsis.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

An experimental and theoretical study of glycerol oxidation to 1,3-dihydroxyacetone over bimetallic Pt-Bi catalysts

It is important to utilize glycerol, the main by-product of biodiesel, to manufacture value-added chemicals such as 1,3-dihydroxyacetone (DHA). In the present work, the performance of five different catalysts (Pt-Bi/AC, Pt-Bi/ZSM-5, Pt/MCM-41, Pt-Bi/MCM-41, and Pt/Bi-doped-MCM-41) was investigated experimentally, where Pt-Bi/MCM-41 was found to exhibit the highest DHA yield. To better understand the experimental results and to obtain insight into the reaction mechanism, density functional theory (DFT) computations were conducted to provide energy barriers of elementary steps. Both experimental and calculated results show that for high DHA selectivity, Bi should be located in an adatom-like configuration Pt, rather than inside Pt. A favorable pathway and catalytic cycle of DHA formation were proposed based on the DFT results. A cooperative effect, between Pt as the primary component and Bi as a promoter, was identified for DHA formation. Both experimental and theoretical considerations demonstrate that Pt-Bi is efficient to convert glycerol to DHA selectively.

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

Influence of Potassium Metal‐Support Interactions on Dendrite Growth

Abstract Combined synchrotron X‐ray nanotomography imaging, cryogenic electron microscopy (cryo‐EM) and modeling elucidate how potassium (K) metal‐support energetics influence electrodeposit microstructure. Three model supports are employed: O‐functionalized carbon cloth (potassiophilic, fully‐wetted), non‐functionalized cloth and Cu foil (potassiophobic, nonwetted). Nanotomography and focused ion beam (cryo‐FIB) cross‐sections yield complementary three‐dimensional (3D) maps of cycled electrodeposits. Electrodeposit on potassiophobic support is a triphasic sponge, with fibrous dendrites covered by solid electrolyte interphase (SEI) and interspersed with nanopores (sub‐10 nm to 100 nm scale). Lage cracks and voids are also a key feature. On potassiophilic support, the deposit is dense and pore‐free, with uniform surface and SEI morphology. Mesoscale modeling captures the critical role of substrate‐metal interaction on K metal film nucleation and growth, as well as the associated stress state.

Liu, Pengcheng↗
DOE OSTI2022

Advance modification of polyacrylonitrile nanofibers for enhanced removal of hexavalent chromium from water

Hexavalent chromium [Cr(VI)] is a known carcinogenic and mutagenic heavy metal. Its level in drinking water is regulated worldwide to protect public health. This work presents a novel chemical method to modify the polyacrylonitrile (PAN) nanofibers for efficient Cr(VI) removal from water. The PAN nanofibers with an average diameter of 165 nm are produced using the electrospinning technique. Through a 2-step chemical modification process, the amidine polyacrylonitrile (APAN) nanofibers are synthesized by the conversion of nitrile groups [—C≡N] in PAN nanofibers into amidines [—C(N=NH)(NH 2 )]. The attenuated total reflectance Fourier transform (ATR-FTIR) spectroscopy revealed the successful conversion of nitrile groups into amidoximes, resulting in amidoximated polyacrylonitrile nanofibers, and subsequent conversion into amidine functional groups, forming the APAN nanofibers. Greater concentration of hydroxylamine hydrochloride, increased reaction time and temperature yielded higher conversion of nitrile groups into amidoximes to a maximum of 37%. The Cr(VI) uptake by APAN nanofibers was found as a multilayer adsorption process modeled by Freundlich isotherm. The maximum Langmuir Cr(VI) adsorption capacity for APAN nanofibers was found as 225 mg g -1 at pH = 3.0 after 4.0 h exposure duration. The regeneration study revealed the excellent reusability of APAN nanofibers after five adsorption/desorption cycles.

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

Characterization and response of three TNT equivalent materials in subsurface explosions

Energetic compositions utilized for inducing seismic responses are often referred to in terms of their TNT equivalent, a metric which is often misused because observations of interest are not often understood with respect to explosive characteristics. Here, in this investigation, we characterize three energetic compositions used to elicit seismic responses in a highly instrumented testbed to further our understanding of subsurface TNT equivalence. Three different energetic sources are prepared and studied for their fidelity to thermochemically predicted detonation behavior. We present effects of subsurface detonation on subsurface rock and seismic emission as a function of energetic source material within the testbed. Field experiments were conducted using a single thermochemical yield of 5 kg using diverse sources consisting of nitromethane, ammonal, and PBXN‐5 (an HMX based plastic bonded explosive) mixtures at the Energetic Materials Research and Testing Center in Socorro, New Mexico. Relative performance of energy density‐related detonation parameters, such as detonation velocity and pressure, affect the observed response in the subsurface. Most notable, equal thermochemical yields described in terms of TNT equivalence do not correlate to equal thermochemical effects in the subsurface.

Blue Canyon Dome↗
DOE OSTI2017

Searches for invisible decays of the Higgs boson in pp collisions at $\sqrt{s}$ = 7, 8, and 13 TeV

Searches for invisible decays of the Higgs boson are presented. The data collected with the CMS detector at the LHC correspond to integrated luminosities of 5.1, 19.7, and 2.3 fb$^{−1}$ at centre-of-mass energies of 7, 8, and 13 TeV, respectively. The search channels target Higgs boson production via gluon fusion, vector boson fusion, and in association with a vector boson. Upper limits are placed on the branching fraction of the Higgs boson decay to invisible particles, as a function of the assumed production cross sections. The combination of all channels, assuming standard model production, yields an observed (expected) upper limit on the invisible branching fraction of 0.24 (0.23) at the 95% confidence level. The results are also interpreted in the context of Higgs-portal dark matter models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Production of pions, kaons, and protons as a function of the relative transverse activity classifier in pp collisions at $ \sqrt{s} $ = 13 TeV

The production of π ± , K ± , and (p¯)p is measured in pp collisions at √s = 13 TeV in different topological regions of the events. Particle transverse momentum (p T ) spectra are measured in the “toward”, “transverse”, and “away” angular regions defined with respect to the direction of the leading particle in the event. While the toward and away regions contain the fragmentation products of the near-side and away-side jets, respectively, the transverse region is dominated by particles from the Underlying Event (UE). The relative transverse activity classifier, R T = N T / < N T >, is used to group events according to their UE activity, where N T is the measured charged-particle multiplicity per event in the transverse region and < N T > is the mean value over all the analysed events. The first measurements of identified particle p T spectra as a function of R T in the three topological regions are reported. It is found that the yield of high transverse momentum particles relative to the R T -integrated measurement decreases with increasing R T in both the toward and the away regions, indicating that the softer UE dominates particle production as R T increases and validating that R T can be used to control the magnitude of the UE. Conversely, the spectral shapes in the transverse region harden significantly with increasing R T . This hardening follows a mass ordering, being more significant for heavier particles. Finally, it is observed that the pT-differential particle ratios (p+p¯)/(π + +π – ) and (K + + K – )/(π + + π – ) in the low UE limit (R T → 0) approach expectations from Monte Carlo generators such as PYTHIA 8 with Monash 2013 tune and EPOS LHC, where the jet-fragmentation models have been tuned to reproduce e + e – results.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Photodissociative Cross-Linking of Non-covalent Peptide-Peptide Ion Complexes in the Gas Phase

We report a gas-phase UV photodissociation study investigating non-covalent interactions between neutral hydrophobic pentapeptides and peptide ions incorporating a diazirine-tagged photoleucine residue. Phenylalanine (Phe) and proline (Pro) were chosen as the conformation-affecting residues that were incorporated into a small library of neutral pentapeptides. Gas-phase ion-molecule complexes of these peptides with photo-labeled pentapeptides were subjected to photodissociation. Selective photocleavage of the diazirine ring at 355 nm formed short-lived carbene intermediates that underwent cross-linking by insertion into H–X bonds of the target peptide. The cross-link positions were established from collision-induced dissociation tandem mass spectra (CID-MS{sup 3}) providing sequence information on the covalent adducts. Effects of the amino acid residue (Pro or Phe) and its position in the target peptide sequence were evaluated. For proline-containing peptides, interactions resulting in covalent cross-links in these complexes became more prominent as proline was moved towards the C-terminus of the target peptide sequence. The photocross-linking yields of phenylalanine-containing peptides depended on the position of both phenylalanine and photoleucine. Density functional theory calculations were used to assign structures of low-energy conformers of the (GLPMG + GLL*LK + H){sup +} complex. Born-Oppenheimer molecular dynamics trajectory calculations were used to capture the thermal motion in the complexes within 100 ps and determine close contacts between the incipient carbene and the H–X bonds in the target peptide. This provided atomic-level resolution of potential cross-links that aided spectra interpretation and was in agreement with experimental data. .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Generative design of de novo proteins based on secondary-structure constraints using an attention-based diffusion model

We report two generative deep-learning models that predict amino acid sequences and 3D protein structures on the basis of secondary-structure design objectives via either the overall content or the per-residue structure. Both models are robust regarding imperfect inputs and offer de novo design capacity because they can discover new protein sequences not yet discovered from natural mechanisms or systems. The residue-level secondary-structure design model generally yields higher accuracy and more diverse sequences. These findings suggest unexplored opportunities for protein designs and functional outcomes within the vast amino acid sequences beyond known proteins. Our models, based on an attention-based diffusion model and trained on a dataset extracted from experimentally known 3D protein structures, offer numerous downstream applications in the conditional generative design of various biological or engineering systems. Future work could include additional conditioning and an exploration of other functional properties of the generated proteins for various properties beyond structural objectives.

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

Nano on micro: tuning microbial metabolisms by nano-based artificial mediators to enhance and expand production of biochemicals

Advances in synthetic biology and metabolic engineering across the past few decades have enabled the successful production of many novel chemicals. However, bioproduction of such chemicals is often limited by low yield and titer due to disrupted metabolic homeostasis. Finely tuning cellular metabolism to restore robust metabolic functions entails various genetic modifications, which is often not practical. Alternatively, artificial mediators capable of tailoring microbial metabolisms open a new avenue for restoring physiological functions. In this context, nanoparticle-based artificial mediators have been pursued to tune cellular metabolisms. They can not only enhance production of molecules from endogenous metabolism, but also expand bioproducts spectrum. Here, we reviewed recent advances toward the employment of nano-based artificial mediators for the tuning of cellular metabolism, with a focus on their positive effects on electron transfer and pathway flux. Perspectives for potential applications of artificial mediators for mediating microbial metabolisms in the future were also provided.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

First-Principles Search for Efficient Activators for LaI3

First-principles calculations were performed using density functional theory with Hubbard corrections or hybrid exchange-correlation functionals, as well as the GW approximation, to identify activator dopants that could maximize the light yield of LaI3, a potentially very bright scintillator. The dopants considered in this work included a series of lanthanide ions (Ce, Pr, Nd, Eu, Gd, and Tb) and several ns2 ions (Tl, Pb, Sb, and Bi). Based on both ground-state calculations and constrained DFT calculations to simulate excited states, the trivalent lanthanide dopants were shown not to constitute an improvement over Ce3+, for which experimental data exist, as they showed occupied 4f states below the valence band maximum (VBM) and 5d states above the conduction band maximum (CBM). In contrast, the only divalent lanthanide considered, Eu2+, displayed occupied 4f states within the band gap of the host, but its 5d states were calculated to be above the CBM. Eu2+ could nonetheless be exploited as an activator by increasing the band gap energy slightly through substitution of iodide ions by bromide ions. Similar results were obtained for Tl+. Finally, Bi3+ and Sb3+ were predicted to be efficient activators in LaI3 by virtue of having unoccupied p states below the CBM, which can serve as electron traps and can combine with holes at the VBM to form localized emission centers. Comparison with empirical relationships of the relative positions of the energy levels of rare-earth dopants and implications for efficient doping schemes and scintillation mechanisms in LaI3 are also discussed.

Wu, Dangxin↗
DOE OSTI2024

The influence of electrode crack dimensions on the durability of polymer electrolyte membrane fuel cells

Electrode cracks in polymer electrolyte membrane fuel cells (PEMFCs) are correlated with early onset failures. Here, in this work we investigate the influence of cracked gas diffusion electrodes (GDEs) on the durability of the membrane electrode assembly (MEA) using a combined chemical-mechanical accelerated stress test (AST). Electrode crack dimensions were systematically tuned using ink formulations and material selection strategies. A parameter to describe the crack width areal density (Φ CW ) was used to quantify the degree of discontinuity in the electrode surfaces. Open circuit voltage (OCV) transient analyses were used to benchmark and characterize the failure mechanisms in the MEAs as a function of the Φ CW . While smaller electrode-level cracks, on the order of microns, yielded a 28 % decrease in operating lifetime, larger cracks that propagated from a discontinuous, microporous layer (MPL) coating, decreased the operating lifetime by 56 %. This work emphasizes the need for material processing strategies that consider defect tolerances to limit membrane failures in PEMFCs.

08 HYDROGEN↗
DOE OSTI2023

Comparing the reaction profiles of single iron catalytic sites in enzymes and in reticular frameworks for methane-to-methanol oxidation

The design of synthetic inorganic catalysts mimicking the first coordination spheres of enzymatic cofactors often results in lower yields and selectivity than their biological counterparts. In this study, we exploit Kohn-Sham density functional methods to compare the reaction profiles of four single iron-based catalysts for the direct oxidation of methane to methanol: two biomimetic models based on two enzymes (cytochrome P450 and taurine dioxygenase [TauD]) and two synthetic reticular frameworks (iron-BEA zeolite and tri-iron oxo-center-based metal-organic framework). Both the biomimetic and inorganic catalysts show almost zero selectivity toward methanol for methane conversions >1% at ambient temperature. Furthermore, this study highlights that iron’s first coordination shell can influence selectivity toward methanol but to a limited extent. In the absence of methanol protection strategies, high selectivity can be reached only by mimicking the reaction microenvironment of enzymes beyond the first coordination shell of iron.

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

Crystal structure of alectinib hydrochloride Type I, C 30 H 35 N 4 O 2 Cl

The crystal structure of alectinib hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Alectinib hydrochloride crystallizes in space groupP2 1 /n(#14) with the following parameters:a= 12.67477(7),b= 10.44076(5),c= 20.38501(12) Å,β= 93.1438(7)°,V= 2693.574(18) Å 3 , andZ= 4 at 295 K. The crystal structure consists of stacks of molecules along theb-axis, and the stacks contain chains of strong N–H⋯Cl hydrogen bonds. One density functional theory calculation moved a proton from an N atom to the Cl, but another calculation yielded a more chemically reasonable result. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®)

Materials Science↗
DOE OSTI2019

Computationally Guided Discovery and Experimental Validation of Indole-3-acetic Acid Synthesis Pathways

Elucidating the interaction networks associated with secondary metabolite production in microorganisms is an ongoing challenge made all the more daunting by the rate at which DNA sequencing technology reveals new genes and potential pathways. Developing the culturing methods, expression conditions, and genetic systems needed for validating pathways in newly discovered microorganisms is often not possible. Therefore, new tools and techniques are needed for defining complex metabolic pathways. Here, we describe an in vitro computationally assisted pathway description approach that employs bioinformatic searches of genome databases, protein structural modeling, and protein–ligand-docking simulations to predict the gene products most likely to be involved in a particular secondary metabolite production pathway. This information is then used to direct in vitro reconstructions of the pathway and subsequent confirmation of pathway activity using crude enzyme preparations. As a test system, we elucidated the pathway for biosynthesis of indole-3-acetic acid (IAA) in the plant-associated microbe Pantoea sp. YR343. This organism is capable of metabolizing tryptophan into the plant phytohormone IAA. BLAST analyses identified a likely three-step pathway involving an amino transferase, an indole pyruvate decarboxylase, and a dehydrogenase. However, multiple candidate enzymes were identified at each step, resulting in a large number of potential pathway reconstructions (32 different enzyme combinations). Our approach shows the effectiveness of crude extracts to rapidly elucidate enzymes leading to functional pathways. Furthermore, results are compared to affinity purified enzymes for select combinations and found to yield similar relative activities. Further, in vitro testing of the pathway reconstructions revealed the “underground” nature of IAA metabolism in Pantoea sp. YR343 and the various mechanisms used to produce IAA. Importantly, our experiments illustrate the scalable integration of computational tools and cell-free enzymatic reactions to identify and validate metabolic pathways in a broadly applicable manner.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Product Characteristics and Synergy Study on Supercritical Methanol Liquefaction of Lignocellulosic Biomass and Plastic

Bio-oil originating from lignocellulosic biomass (LCB) is a potential next-generation fuel because of its abundant, renewable, and sustainable resources compared to other types. However, these bio-oils are typically of low quality compared to petroleum-derived oils due to their low calorific value, high acidity, and oxygen content. This work intends to provide a feasible method for producing hydrocarbon-rich oils by supercritical methanol (scMeOH) coliquefaction of LCB and plastic waste. Both rice straw (RS) and linear low-density polyethylene (LLDPE) are coliquefied under 300 °C for 60 min in scMeOH at various RS/LLDPE mass ratios of 2:1, 1:1, and 1:2. Positive effects were found in terms of oil yield and fuel quality, such as higher hydrocarbons content and calorific value. The oil yield increased from 26.72 to 30.07 wt % with LLDPE addition of 67%. Around 79.15–92.24% of the oil was hydrocarbons, phenols, ketones, and diverse functional group compounds. The complex compounds led to various degrees of the synergetic effect on oil chemical compositions. Among various RS/LLDPE ratios in this work, RS/LLDPE of 1:2 was supposed to be an optimal ratio for hydrocarbon-rich fuel production because it presented the highest oil yield of 30.07 wt % and quality-high oil with 71.42% hydrocarbons. In addition, scMeOH coliquefaction of LCB and plastic waste shows a synergetic effect on the improvement of carbon and hydrogen contents in solid products. These results indicate that scMeOH coliquefaction of LCB with plastic is a feasible and promising means to improve fuel quality and also to realize the thermal recycling of plastic wastes.

09 BIOMASS FUELS↗