Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “dependence”

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 OSTI2020

Temperature-dependence of superelastic stress in nanocrystalline NiTi with complete transformation capability

Nanocrystalline (NC) NiTi were previously reported to obtain non-hysteretic superelasticity and nearly zero temperature-dependence of superelastic stresses. However, the influence of the non-transforming regions in the specimens was not ruled out. In this study, we fabricate NC NiTi specimens with grain size down to 15 nm by wire drawing and annealing. Our specimens have no detectable non-transforming regions and thus are of complete transformation capability. We demonstrate that the hysteretic superelasticity is observed in all specimens of different grain sizes and that the minimum temperature-dependence of superelastic stresses is 4.7 MPa/K. Possible reasons for the discrepancy have been discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Temperature-dependent calibration procedures for the silicon photomultiplier readout of the cosmic ray veto detector for the Mu2e experiment

The cosmic ray veto detector for the Mu2e experiment consists of scintillation bars embedded with wavelength-shifting fibers and read out by silicon photomultipliers (SiPMs). Here, in this manuscript, the calibration procedures of the SiPMs are described including corrections for the temperature dependence of their light yield. These corrections are needed as the SiPMs are not kept at a constant temperature due to the complexity and cost of implementing a cooling system on such a large detector. Rather, it was decided to monitor the temperature to allow the appropriate corrections to be made. The SiPM temperature dependence has been measured in a dedicated experiment and the calibration procedures were validated with data from production detectors awaiting installation at Fermilab.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Effect of single atom Platinum (Pt) doping and facet dependent on the electronic structure and light absorption of Lanthanum Titanium Oxide (La 2 Ti 2 O 7 ): A Density Functional Theory study

Charge generation and separation are two key processes for semiconductor photocatalysis. Here, we use Pt as a single atom catalyst to systematically examine the facet-dependent electronic band structure and light absorption of the layered perovskite-type wide-gap semiconductor, lanthanum titanium oxide (La 2 Ti 2 O 7 , LTO) by means of density functional theory simulations. In this study, it is found that single Pt atom doping of different LTO surfaces (here, (100), (101) and (001)) can not only create states in the bandgap that would promote the formation of recombination centers, but also shift the optical absorption edge to the visible region. Interestingly, the Pt doping forms a heterojunction, with the valence band maximum consisting of Pt states and the conduction band minimum consisting of LTO states, respectively. To study the facet dependent surface activity, acetic acid (CH 3 COOH) was used as a model molecule to investigate the adsorption and charge transfer on the (101), (100) and (001) Pt-LTO surface facets. The results show that the (101) facet could enable stronger adsorption of CH 3 COOH by promoting more electron transfer during the interfacial interaction. Our theoretical findings aim to promote the design and optimization of the single atom catalysts (SACs) for photocatalytic applications and other broad catalysis systems.

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

Temperature Dependence of Nuclear Quadrupole Resonance and the Observation of Metal–Ligand Covalency in Actinide Complexes: 35 Cl in Cs 2 UO 2 Cl 4

We report a study of the temperature dependence of 35 Cl nuclear quadrupole resonance (NQR) transition energies and spin–lattice relaxation times (T 1 ) for 235 U-depleted dicesium uranyl tetrachloride (Cs 2 UO 2 Cl 4 ) aimed at elucidating electronic interactions between the uranium center and atoms in the equatorial plane of the UO 2 2+ ion. The transition frequency decreases slowly with temperature below 75 K and with a more rapid linear dependence above this temperature. The spin–lattice relaxation time becomes shorter with temperature, and as temperatures increase, the T 1 decrease becomes nearly quadratic. The observed trends are reproduced by a model that assumes phonon-induced fluctuations of the electric field gradient tensor and partial electron delocalization from Cl to U. The fit of the theoretical model to experimental data allows a Debye temperature of 96 K to be estimated. Finally, the generalization of this approach to investigations of covalency in actinide–ligand bonding is examined.

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

Fluorescence Enhancement of Lignin-Based Carbon Quantum Dots by Concentration-Dependent and Electron-Donating Substituent Synergy and Their Cell Imaging Applications

Black liquor is an important pollutant in the pulp industry, but it also has the potential for high-value utilization. In this study, lignin extracted from black liquor was hydrothermally prepared into lignin-based carbon quantum dots (L-CQDs) using a one-pot method. Physicochemical characterization suggested that the L-CQDs exhibited a lamellar core–shell multilayered graphene structure surrounded by oxygen-containing functional groups. Here, the fluorescence intensity of the L-CQDs was strengthened depending on their own concentration dependence and the doping of external groups. The fluorescence intensity of L-CQDs varied between 89.09 and 183.66 under different concentrations, and the most intense fluorescence (183.66) was obtained at 0.1 mg mL –1 . At hydroxyl and amino adsorption capacities of 11.08 and 0.98 mmol g –1 , the hydroxylated RL-CQDs-5 and aminated NL-CQDs-3 exhibited the highest fluorescence intensities at 689.22 and 605.39, respectively. Moreover, when pristine L-CQDs were sequentially aminated and hydroxylated, the NRL-CQDs’ fluorescence intensity reached 1224.92. Cell imaging experiments proved that cells cultivated with NRL-CQDs have brighter fluorescence compared with L-CQDs. The results will render L-CQDs more suitable for practical applications.

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

Pitch Angle Dependence of Electron and Ion Flux Changes During Local Magnetic Dipolarization Inside Geosynchronous Orbit

In this study we have statistically examined flux changes of 1–1,000-keV electrons, and hydrogen, helium, and oxygen ions during local magnetic dipolarization inside geosynchronous orbit, with a focus on their pitch angle dependence. Here, using 144 dipolarization events that were selected in a previous study with Van Allen Probes observations in 2012–2016, we have performed a superposed epoch analysis of differential flux changes after the dipolarization onset for each species. On average the electron flux increases primarily around pitch angle (α) = 90° at >80 keV and almost isotropically at 10–50 keV. The electron flux at <5 keV increases at α = 0° and 180° but slightly decreases (or remains unchanged) at α = 90°. On the other hand, the ion flux at >80 keV increases around α = 90°, while at <30 keV it decreases nearly independent of pitch angle. Only the low-energy (<5 keV) helium and oxygen ion flux changes indicate a strong field-aligned enhancement, which could be attributed to their outflows from the topside ionosphere. After the dipolarization onset, >5-keV electron and >30-keV ion fluxes exhibit a perpendicular anisotropy, which is most pronounced for 50–200-keV electrons. Both distributions become more isotropic with decreasing energy. A noticeable field-aligned anisotropy is seen for <5-keV ion fluxes. These statistical pitch angle-dependent electron and ion properties during dipolarizations may be explained by combining various processes, including adiabatic acceleration and/or transport, wave-particle interactions, and ion outflow.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

The exact exchange–correlation potential in time-dependent density functional theory: Choreographing electrons with steps and peaks

The time-dependent exchange–correlation potential has the unusual task of directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for its structure, especially in the non-perturbative regime, leading to step and peak features that cannot be captured by bootstrapping any ground-state functional approximation. Here, we review what has been learned about these features in the exact exchange–correlation potential of time-dependent density functional theory in the past decade or so and implications for the performance of simulations when electrons are driven far from any ground state.

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

Reproducibility of real-time time-dependent density functional theory calculations of electronic stopping power in warm dense matter

Real-time time-dependent density functional theory (TDDFT) is widely considered to be the most accurate available method for calculating electronic stopping powers from first principles, but there have been relatively few assessments of the consistency of its predictions across different implementations. This problem is particularly acute in the warm dense regime, where computational costs are high and experimental validation is rare and resource intensive. We report a comprehensive cross-verification of stopping power calculations in conditions relevant to inertial confinement fusion conducted using four different TDDFT implementations. We find excellent agreement among both the post-processed stopping powers and relevant time-resolved quantities for alpha particles in warm dense hydrogen. We also analyze sensitivities to a wide range of methodological details, including the exchange-correlation model, pseudopotentials, initial conditions, observable from which the stopping power is extracted, averaging procedures, projectile trajectory, and finite-size effects. We show that among these details, pseudopotentials, trajectory-dependence, and finite-size effects have the strongest influence, and we discuss different strategies for controlling the latter two considerations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Laser pulse induced second- and third-harmonic generation of gold nanorods with real-time time-dependent density functional tight binding (RT-TDDFTB) method

In this paper, we investigate second- and third-harmonic generation processes in Au nanorod systems using the real-time time-dependent density functional tight binding method. Our study focuses on the computation of nonlinear signals based on the time dependent dipole response induced by linearly polarized laser pulses interacting with nanoparticles. We systematically explore the influence of various laser parameters, including pump intensity, duration, frequency, and polarization directions, on harmonic generation. We demonstrate all the results using Au nanorod dimer systems arranged in end-to-end configurations, and disrupting the spatial symmetry of regular single nanorod systems is crucial for second-harmonic generation processes. Furthermore, we study the impact of nanorod lengths, which lead to variable plasmon energies, on harmonic generation, and estimates of polarizabilities and hyper-polarizabilities are provided.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

A comparative genomics approach identifies contact-dependent growth inhibition as a virulence determinant

Emerging evidence suggests the Pseudomonas aeruginosa accessory genome is enriched with uncharacterized virulence genes. Identification and characterization of such genes may reveal novel pathogenic mechanisms used by particularly virulent isolates. In this work, we utilized a mouse bacteremia model to quantify the virulence of 100 individual P. aeruginosa bloodstream isolates and performed whole-genome sequencing to identify accessory genomic elements correlated with increased bacterial virulence. From this work, we identified a specific contact-dependent growth inhibition (CDI) system enriched among highly virulent P. aeruginosa isolates. CDI systems contain a large exoprotein (CdiA) with a C-terminal toxin (CT) domain that can vary between different isolates within a species. Prior work has revealed that delivery of a CdiA-CT domain upon direct cell-to-cell contact can inhibit replication of a susceptible target bacterium. Aside from mediating interbacterial competition, we observed our virulence-associated CdiA-CT domain to promote toxicity against mammalian cells in culture and lethality during mouse bacteremia. Structural and functional studies revealed this CdiA-CT domain to have in vitro tRNase activity, and mutations that abrogated this tRNAse activity in vitro also attenuated virulence. Furthermore, CdiA contributed to virulence in mice even in the absence of contact-dependent signaling. Overall, our findings indicate that this P. aeruginosa CDI system functions as both an interbacterial inhibition system and a bacterial virulence factor against a mammalian host. These findings provide an impetus for continued studies into the complex role of CDI systems in P. aeruginosa pathogenesis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Trapping conformational states of a flavin-dependent N-monooxygenase in crystallo reveals protein and flavin dynamics

The siderophore biosynthetic enzyme A (SidA) ornithine hydroxylase from Aspergillus fumigatus is a fungal disease drug target involved in the production of hydroxamate-containing siderophores, which are used by the pathogen to sequester iron. SidA is an N -monooxygenase that catalyzes the NADPH-dependent hydroxylation of l -ornithine through a multistep oxidative mechanism, utilizing a C4a-hydroperoxyflavin intermediate. Here we present four new crystal structures of SidA in various redox and ligation states, including the first structure of oxidized SidA without NADP(H) or l -ornithine bound (resting state). The resting state structure reveals a new out active site conformation characterized by large rotations of the FAD isoalloxazine around the C1–'C2' and N10–C1' bonds, coupled to a 10-Å movement of the Tyr-loop. Additional structures show that either flavin reduction or the binding of NADP(H) is sufficient to drive the FAD to the in conformation. The structures also reveal protein conformational changes associated with the binding of NADP(H) and l -ornithine. Some of these residues were probed using site-directed mutagenesis. Docking was used to explore the active site of the out conformation. These calculations identified two potential ligand-binding sites. Altogether, our results provide new information about conformational dynamics in flavin-dependent monooxygenases. Overall, understanding the different active site conformations that appear during the catalytic cycle may allow fine-tuning of inhibitor discovery efforts.

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

Sparse adaptive basis set methods for solution of the time dependent Schrodinger equation

Scalable numerical solutions to the time dependent Schrodinger equation remain an outstanding goal in theoretical chemistry. Here we present a method which utilises recent breakthroughs in signal processing to consistently adapt a dictionary of basis functions to the dynamics of the system. Further, we show that for two low-dimensional model problems the size of the basis set does not grow quickly with time and appears only weakly dependent on dimensionality. The generality of this finding remains to be seen. The method primarily uses energies and gradients of the potential, opening the possibility for its use in on-the-fly ab initio quantum wavepacket dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Isotope dependence of transport in ST40 hot ion mode plasmas

The ST40 compact, high-field spherical tokamak, operating at 2.1 T and with 1.8 MW of neutral beam heating, achieved central carbon impurity ion temperatures in excess of 10 keV, surpassing their business milestone of 100 M °C (8.6 keV). The high temperature discharges were in the hot ion mode, with $T_i \gg T_e$, and they were achieved in both hydrogen and deuterium plasmas with deuterium neutral beam injection. In order to achieve the high temperature scenarios, careful wall conditioning and scenario optimization was carried out in $H^0 \rightarrow H^+$, $D^0 \rightarrow H^+$, and finally in $D^0 \rightarrow D^+$ plasmas. The TRANSP transport code was employed to study the dependence of confinement and transport on isotopic mass, and the conditions that led to the high measured central ion temperatures in the $D^0 \rightarrow H^+$ and $D^0 \rightarrow D^+$ plasmas. The kinetic profiles input into TRANSP were inferred from line-of-sight and limited radial measurements as well as consistency with a number of other experimental constraints. The TRANSP results first showed that the main species central ion temperature was only 0.5–1 keV lower than the measured carbon impurity temperature, and thus in the high performance plasmas also surpassed the 100 M °C level. TRANSP also showed that while the electron thermal conduction loss was dominant, reductions in central ion transport, and an effective decoupling of the ions from the electrons, led to an increase in central ion temperatures with increasing plasma mass. In fact, the associated confinement times exhibited a strong dependence on the isotopic mass of the thermal plasma. These preliminary results are foundations for dedicated experiments with full kinetic profile measurements on ST40 in the next run campaign.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Machine-learning Kohn–Sham potential from dynamics in time-dependent Kohn–Sham systems

Abstract The construction of a better exchange-correlation potential in time-dependent density functional theory (TDDFT) can improve the accuracy of TDDFT calculations and provide more accurate predictions of the properties of many-electron systems. Here, we propose a machine learning method to develop the energy functional and the Kohn–Sham potential of a time-dependent Kohn–Sham (TDKS) system is proposed. The method is based on the dynamics of the Kohn–Sham system and does not require any data on the exact Kohn–Sham potential for training the model. We demonstrate the results of our method with a 1D harmonic oscillator example and a 1D two-electron example. We show that the machine-learned Kohn–Sham potential matches the exact Kohn–Sham potential in the absence of memory effect. Our method can still capture the dynamics of the Kohn–Sham system in the presence of memory effects. The machine learning method developed in this article provides insight into making better approximations of the energy functional and the Kohn–Sham potential in the TDKS system.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Tomography of the rho meson in the QCD instanton vacuum: Transverse momentum dependent parton distribution functions

We analyze the rho meson unpolarized and polarized transverse momentum dependent parton distribution functions (TMDPDFs) in the instanton liquid model (ILM). The corresponding TMDs in ILM are approximated by a constituent quark beam function in the leading Fock state multiplied by a rapidity-dependent factor resulting from the staple-shaped Wilson lines, for fixed longitudinal momentum, transverse separation, and rapidity. At the resolution of the ILM, all of the rho meson TMDs are symmetric in parton 𝑥 for fixed transverse momentum, and Gaussian-like in the transverse momentum for fixed parton 𝑥. The latter is a direct consequence of the profiling of the quark zero modes in the ILM. The evolved TMDs at higher rapidity using the Collins-Soper kernel, and higher resolution using the renormalization group, show substantial skewness towards low parton 𝑥.

Gluons↗
DOE OSTI2021

An Iterative Response-Surface-Based Approach for Chance-Constrained AC Optimal Power Flow Considering Dependent Uncertainty

A modern power system is characterized by a stochastic variation of the loads and an increasing penetration of renewable energy generation, which results in large uncertainties in its states. These uncertainties bring formidable challenges to the power system planning and operation process. To address these challenges, we propose a cost-effective, iterative response-surface-based approach for the chance-constrained AC optimal power-flow problem that aims to ensure the secure operation of the power systems considering dependent uncertainties. Starting from a stochastic-sampling-based framework, we first utilize the copula theory to simulate the dependence among multivariate uncertain inputs. Then, to reduce the prohibitive computational time required in the traditional Monte-Carlo method, we propose, instead of using the original complicated power-system model, to rely on a polynomial-chaos-based response surface. This response surface allows us to efficiently evaluate the time-consuming power-system model at arbitrary distributed sampled values with a negligible computational cost. This further enables us to efficiently conduct an online stochastic testing for the system states that not only screens out the statistical active constraints, but also assists in a better design of the tightened bounds without using any Gaussian or symmetric assumption. Finally, an iterative procedure is executed to fine-tune the optimal solution that better satisfies a predefined probability. The simulations conducted in multiple test systems demonstrate the excellent performance of the proposed method.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Differential early–life survival underlies the adaptive significance of temperature–dependent sex determination in a long–lived reptile

1. Many ectotherms rely on temperature cues experienced during development to determine offspring sex. The first descriptions of temperature-dependent sex determination (TSD) were made over 50 years ago, yet an understanding of its adaptive significance remains elusive, especially in long-lived taxa. 2. One novel hypothesis predicts that TSD should be evolutionarily favoured when two criteria are met—(a) incubation temperature influences annual juvenile survival and (b) sexes mature at different ages. Under these conditions, a sex-dependent effect of incubation temperature on offspring fitness arises through differences in age at sexual maturity, with the sex that matures later benefiting disproportionately from temperatures that promote juvenile survival. 3. The American alligator (Alligator mississippiensis) serves as an insightful model in which to test this hypothesis, as males begin reproducing nearly a decade after females. Here, through a combination of artificial incubation experiments and mark-recapture approaches, we test the specific predictions of the survival-to-maturity hypothesis for the adaptive value of TSD by disentangling the effects of incubation temperature and sex on annual survival of alligator hatchlings across two geographically distinct sites. 4. Hatchlings incubated at male-promoting temperatures (MPTs) consistently exhibited higher survival compared to those incubated at female-promoting temperatures. This pattern appears independent of hatchling sex, as females produced from hormone manipulation at MPT exhibit similar survival to their male counterparts. 5. Additional experiments show that incubation temperature may affect early-life survival primarily by affecting the efficiency with which maternally transferred energy resources are used during development. 6. Results from this study provide the first explicit empirical support for the adaptive value of TSD in a crocodilian and point to developmental energetics as a potential unifying mechanism underlying persistent survival consequences of incubation temperature.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Efficient chito–oligosaccharide utilization requires two TonB–dependent transporters and one hexosaminidase in Cellvibrio japonicus

Chitin utilization by microbes plays a significant role in biosphere carbon and nitrogen cycling, and studying the microbial approaches used to degrade chitin will facilitate our understanding of bacterial strategies to degrade a broad range of recalcitrant polysaccharides. The early stages of chitin depolymerization by the bacterium Cellvibrio japonicus have been characterized and are dependent on one chitin-specific lytic polysaccharide monooxygenase and non-redundant glycoside hydrolases from the family GH18 to generate chito-oligosaccharides for entry into metabolism. Here, we describe the mechanisms for the latter stages of chitin utilization by C. japonicus with an emphasis on the fate of chito-oligosaccharides. Here, our systems biology approach combined transcriptomics and bacterial genetics using ecologically relevant substrates to determine the essential mechanisms for chito-oligosaccharide transport and catabolism in Cellvibrio japonicus. Using RNAseq analysis we found a coordinated expression of genes that encode polysaccharide-degrading enzymes. Mutational analysis determined that the hex20B gene product, predicted to encode a hexosaminidase, was required for efficient utilization of chito-oligosaccharides. Furthermore, two gene loci (CJA_0353 and CJA_1157), which encode putative TonB-dependent transporters, were also essential for chito-oligosaccharides utilization. This study further develops our model of C. japonicus chitin metabolism and may be predictive for other environmentally or industrially important bacteria.

59 BASIC BIOLOGICAL SCIENCES↗