Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Multiplicity”

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 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Controlling the structure and photophysics of fluorophore dimers using multiple cucurbit[8]uril clampings

A modular strategy has been employed to develop a new class of fluorescent molecules, which generates discrete, dimeric stacked fluorophores upon complexation with multiple cucurbit[8]uril macrocycles. The multiple constraints result in a “static” complex (remaining as a single entity for more than 30 ms) and facilitate fluorophore coupling in the ground state, showing a significant bathochromic shift in absorption and emission. This modular design is surprisingly applicable and flexible and has been validated through an investigation of nine different fluorophore cores ranging in size, shape, and geometric variation of their clamping modules. All fluorescent dimers evaluated can be photo-excited to atypical excimer-like states with elongated excited lifetimes (up to 37 ns) and substantially high quantum yields (up to 1). This strategy offers a straightforward preparation of discrete fluorophore dimers, providing promising model systems with explicitly stable dimeric structures and tunable photophysical features, which can be utilized to study various intermolecular processes.

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

Artificial neural network prediction of self-diffusion in pure compounds over multiple phase regimes

Artificial neural networks (ANNs) were developed to accurately predict the self-diffusion constants for pure components in liquid, gas and super critical phases. The ANNs were tested on an experimental database of 6625 self-diffusion constants for 118 different chemical compounds. The presence of multiple phases results in a heavy skew in the distribution of diffusion constants and multiple approaches were used to address this challenge. First, an ANN was developed with the raw diffusion values to assess what the main drawbacks of this direct method were. The first approach for improving the predictions involved taking the log 10 of diffusion to provide a more uniform distribution and reduce the range of target output values used to develop the ANN. The second approach involved developing individual ANNs for each phase using the raw diffusion values. Results show that the log transformation leads to a model with the best self-diffusion constant predictions and an overall average absolute deviation (AAD) of 6.56%. The resultant ANN is a generalized model that can be used to predict diffusion across all three phases and over a diverse group of compounds. The importance of each input feature was ranked using a feature addition method revealing that the density of the compound has the largest impact on the ANN prediction of self-diffusion constants in pure compounds.

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

Polarized metal–metal multiple bonding and reactivity of phosphinoamide-bridged heterobimetallic group IV/cobalt compounds

Heterobimetallic complexes are studied for their ability to mimic biological systems as well as active sites in heterogeneous catalysts. While specific interest in early/late heterobimetallic systems has fluctuated, they serve as important models to fundamentally understand metal–metal bonding. Specifically, the polarized metal–metal multiple bonds formed in highly reduced early/late heterobimetallic complexes exemplify how each metal modulates the electronic environment and reactivity of the complex as a whole. In this Perspective, we chronicle the development of phosphinoamide-supported group IV/cobalt heterobimetallic complexes. This combination of metals allows access to a low valent Co −I center, which performs a rich variety of bond activation reactions when coupled with the pendent Lewis acidic metal center. Conversely, the low valent late transition metal is also observed to act as an electron reservoir, allowing for redox processes to occur at the d 0 group IV metal site. Most of the bond activation reactions carried out by phosphinoamide-bridged M/Co −I (M = Ti, Zr, Hf) complexes are facilitated by cleavage of metal–metal multiple bonds, which serve as readily accessible electron reservoirs. Comparative studies in which both the number of buttressing ligands as well as the identity of the early metal were varied to give a library of heterobimetallic complexes are summarized, providing a thorough understanding of the reactivity of M/Co −I heterobimetallic systems

Hunter, Nathanael H.↗
DOE OSTI2026

Diameter-dependent multiple proton jumps dictate hydronium and hydroxide transport in carbon nanotubes

Nanofluidic channels impose extreme confinement on water, giving rise to unusual transport phenomena of the liquid. However, how the transport of hydroxide and hydronium ions is influenced by such confinement is still not fully understood. This study employs machine learning-accelerated simulations, based on the SCAN density functional, to investigate proton transfer dynamics in CNTs of varying diameters (0.8 nm to 2.8 nm). The extreme confinement of water inside a 0.8 nm CNT not only enhances the probability of multiple consecutive proton jumps, but also reverses the relative diffusion coefficient of hydronium and hydroxide ions in bulk water. In CNTs with diameters larger than 0.8 nm, hydronium diffuses slightly faster than in bulk water, whereas hydroxide diffusion slows because of its localization near CNT walls, hindering multiple proton jumps. This work highlights the significant impact of nanoscale confinement on proton transfer dynamics, with implications for designing nanoscale systems with controlled proton transport.

Chemistry↗
DOE OSTI2021

Structure and function of aerotolerant, multiple-turnover THI4 thiazole synthases

Plant and fungal THI4 thiazole synthases produce the thiamin thiazole moiety in aerobic conditions via a single-turnover suicide reaction that uses an active-site Cys residue as sulfur donor. Multiple-turnover (i.e. catalytic) THI4s lacking an active-site Cys (non-Cys THI4s) that use sulfide as sulfur donor have been biochemically characterized -- but only from archaeal methanogens that are anaerobic, O 2 -sensitive hyperthermophiles from sulfide-rich habitats. These THI4s prefer iron as cofactor. A survey of prokaryote genomes uncovered non-Cys THI4s in aerobic mesophiles from sulfide-poor habitats, suggesting that multiple-turnover THI4 operation is possible in aerobic, mild, low-sulfide conditions. This was confirmed by testing 23 representative non-Cys THI4s for complementation of an Escherichia coli ΔthiG thiazole auxotroph in aerobic conditions. Sixteen were clearly active, and more so when intracellular sulfide level was raised by supplying Cys, demonstrating catalytic function in the presence of O 2 at mild temperatures and indicating use of sulfide or a sulfide metabolite as sulfur donor. Comparative genomic evidence linked non-Cys THI4s with proteins from families that bind, transport, or metabolize cobalt or other heavy metals. The crystal structure of the aerotolerant bacterial Thermovibrio ammonificans THI4 was determined to probe the molecular basis of aerotolerance. The structure suggested no large deviations compared with the structures of THI4s from O 2 -sensitive methanogens, but is consistent with an alternative catalytic metal. Together with complementation data, use of cobalt rather than iron was supported. We conclude that catalytic THI4s can indeed operate aerobically and that the metal cofactor inserted is a likely natural determinant of aerotolerance.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Producing Evaluation-quality 239 Pu Average Prompt Fission Neutron Multiplicities using a Correlated Fission Model

An evaluation of the average prompt fission neutron multiplicity, $\bar{ν}_p$, of 239 Pu(n,f) is shown. This evaluation includes (a) the correlated fission model CGMF, and (b) a detailed analysis of past and recently published experimental data. Using CGMF-calculated $\bar{ν}_p$ as prior enables to link, through the use of evaluated model input parameters, $\bar{ν}_p$ to other fission observables such as the prompt fission neutron spectrum (PFNS), preneutron emission fission yields as a function of mass, and the average total kinetic energy of the fragments. These evaluated parameters produce realistic predictions of many fission observables, while the evaluated $\bar{ν}_p$ agrees well (χ 2 ≈ 1) with data. Moreover, with the new evaluated $\bar{ν}_p$, the effective neutron multiplication factor of fast Pu ICSBEP critical assemblies are predicted with a mean bias of 58 pcm compared to 18 pcm with ENDF/B-VIII.0, when paired with a new 239 Pu PFNS and fission cross section. Due to these encouraging validation results, the evaluated $\bar{ν}_p$ is currently part of a release candidate for the 239 Pu ENDF/B-VIII.1 file. Hence, a correlated fission model was used for the first time for evaluating $\bar{ν}_p$ that is of evaluation quality. This is an important step towards consistent evaluations of prompt fission observables.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

A Multiple-Set Overlapping-Domain Decomposed Monte Carlo Synthetic Acceleration Method for Linear Systems

We present a multiple-set overlapping-domain decomposed strategy for parallelizing the Monte Carlo Synthetic Acceleration method. Monte Carlo Synthetic Acceleration methods use the Neumann-Ulam class of Monte Carlo solvers for linear systems to accelerate a fixed-point iteration sequence. Effective parallel algorithms for these methods require the parallelization of the underlying Neumann-Ulam solvers. To do this in a domain decomposed environment, we borrow strategies traditionally implemented in Monte Carlo particle transport to parallelize the problem. The parallel Neumann-Ulam and multiple-set overlapping-domain decomposition algorithms are presented along with parallel scaling data for the resulting implementation using the Titan Cray XK7 machine at Oak Ridge National Laboratory.

Computer Science↗
DOE OSTI2010

Visualizing Iron Deposition in Multiple Sclerosis Cadaver Brains

Aim: To visualize and validate iron deposition in two cases of multiple sclerosis using rapid scanning X-Ray Fluorescence (RS-XRF) and Susceptibility Weighted Imaging (SWI). Material and Methods: Two (2) coronal cadaver brain slices from patients clinically diagnosed with multiple sclerosis underwent magnetic resonance imaging (MRI), specifically SWI to image iron content. To confirm the presence of iron deposits and the absence of zinc-rich myelin in lesions, iron and zinc were mapped using RS-XRF. Results: MS lesions were visualized using FLAIR and correlated with the absence of zinc by XRF. XRF and SWI showed that in the first MS case, there were large iron deposits proximal to the draining vein of the caudate nucleus as well as iron deposits associated with blood vessels throughout the globus pallidus. Less iron was seen in association with lesions than in the basal ganglia. The presence of larger amounts of iron correlated reasonably well between RS-XRF and SWI. In the second case, the basal ganglia appeared normal and acute perivascular iron deposition was absent. Conclusion: Perivascular iron deposition is seen in some but not all MS cases, giving credence to the use of SWI to assess iron involvement in MS pathology in vivo.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2010

Computation of charge and ion drag force on multiple static spherical dust grains immersed in rf discharges

Charging of multiple spherical dust grains located in presheath and sheath regions of an rf discharge has been studied using a three-dimensional particle-particle-particle-mesh (P{sup 3}M) code. First, dust charge, potential, and ion drag force on two dust particles for various interparticle separations are computed. It is found that for dust separations larger than the shielding length the dust parameters for the two dust particles match with the single particle values. As the dust separation is equal to or less than the shielding length, the transverse component of ion force increases which is due to dynamic shielding effect caused by neighboring dust particle. However, dust charge, potential, and ion drag are found not to be affected considerably. Further, dust charge and potential on an arrangement of nine dust particles are computed. The dust charge and potential do not differ much from the single particle values for the presheath. However the dust charges of multiple dust particles in the sheath are much less negative compared to the single dust case which is shown to be due to ion focusing.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Extension of the Si:C Stressor Thickness by Using Multiple ClusterCarbon Species

ClusterCarbon implantation is now well established as an attractive alternative for producing stress in advanced NMOS devices. ClusterCarbon has the advantage over monomer carbon implant in it's self-amorphization feature, eliminating the need for PAI implantation while producing highly substitutional carbon incorporation. To date, the limitation of this approach has been the high energy limit, due to the extraction limit of the available production tools for the preferred carbon species, which has been the C7Hx molecule. It is noted that the C7 species is produced by the breakup of the parent C14H14 molecule in the ion source. It is further noted that the preferred method of producing the Si:C stress layer is a multiple implant sequence with ClusterCarbon implants at various energies and doses designed to produce a carbon profile which is constant in-depth. The stressor thickness limit using C7 is known to be about 40 nm, which is less than the stressor thickness used in the conventional SiGe process for PMOS. In this work, it is shown that utilizing the C5 molecule which is also available from the breakup of C14H14 enables the stressor layer thickness to be extended to at least 60 nm, which is consistent with the conventional SiGe process. It will be shown that one additional C5 implant, performed after a standard C7 multiple implant sequence, can produce the extension of the stressor thickness while maintaining the flat depth profile. A detailed process characterization will be shown for this new process sequence.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Augmented lagrange hopfield network for economic dispatch with multiple fuel options

This paper proposes an augmented Lagrange Hopfield network (ALHN) for solving economic dispatch (ED) problem with multiple fuel options. The proposed ALHN method is a continuous Hopfield neural network with its energy function based on augmented Lagrangian function. The advantages of ALHN over the conventional Hopfield neural network are easier use, more general applications, faster convergence, better optimal solution, and larger scale of problem implementation. The method solves the problem by directly searching the most suitable fuel among the available fuels of each unit and finding the optimal solution for the problem based on minimization of the energy function of the continuous Hopfield neural network. The proposed method is tested on systems up to 100 units and the obtained results are compared to those from other methods in the literature. The results have shown that the proposed method is efficient for solving the ED problem with multiple fuel options and favorable for implementation in large scale problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Formation of laser-induced periodic surface structures on fused silica upon multiple cross-polarized double-femtosecond-laser-pulse irradiation sequences

The formation of laser-induced periodic surface structures (LIPSS) upon irradiation of fused silica with multiple irradiation sequences consisting of five Ti:sapphire femtosecond (fs) laser pulse pairs (150 fs, 800 nm) is studied experimentally. A Michelson interferometer is used to generate near-equal-energy double-pulse sequences with a temporal pulse delay from -20 to +20 ps between the cross-polarized individual fs-laser pulses ({approx}0.2 ps resolution). The results of multiple double-pulse irradiation sequences are characterized by means of Scanning Electron and Scanning Force Microscopy. Specifically in the sub-ps delay domain striking differences in the surface morphologies can be observed, indicating the importance of the laser-induced free-electron plasma in the conduction band of the solids for the formation of LIPSS.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Optical properties of a-plane (Al, Ga)N/GaN multiple quantum wells grown on strain engineered Zn{sub 1-x}Mg{sub x}O layers by molecular beam epitaxy

Nonpolar (1120) Al{sub 0.2}Ga{sub 0.8}N/GaN multiple quantum wells (MQWs) have been grown by molecular beam epitaxy on (1120) Zn{sub 0.74}Mg{sub 0.26}O templates on r-plane sapphire substrates. The quantum wells exhibit well-resolved photoluminescence peaks in the ultra-violet region, and no sign of quantum confined Stark effect is observed in the complete multiple quantum well series. The results agree well with flat band quantum well calculations. Furthermore, we show that the MQW structures are strongly polarized along the [0001] direction. The origin of the polarization is discussed in terms of the strain anisotropy dependence of the exciton optical oscillator strengths.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Feedback control of an azimuthal oscillation in the E Multiplication-Sign B discharge of Hall thrusters

Feedback control of a low-frequency azimuthal wave known as a 'rotating spoke' in the E Multiplication-Sign B discharge of a cylindrical Hall thruster was demonstrated. The rotating spoke is an m = 1 azimuthal variation in density, electron temperature, and potential that rotates at about 10% of the local E Multiplication-Sign B electron rotation speed. It causes increased electron transport across the magnetic field and is suspected to be an ionization wave. Feedback control of this wave required special consideration because, although it causes a rotating azimuthal variation in the current density to the anode, it does not show up as a signal in the total thruster discharge current. Therefore, an extra source of information was needed to track the oscillation, which was addressed by using a special anode that was split azimuthally into four segments. The current to each segment oscillates as the rotating spoke passes over it, and feedback is accomplished by resistors connected in series with each anode segment which causes the voltage on a segment to decrease in proportion to the current through that segment. The feedback resulted in the disappearance of a coherent azimuthal wave and a decrease in the time-averaged total discharge current by up to 13.2%.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Ab initio atomistic thermodynamics calculations of the initial deposition of epitaxial MgO film on GaAs(001)-{beta}2(2 Multiplication-Sign 4)

Ab initio calculations were performed to investigate the initial deposition of epitaxial MgO on GaAs(001)-{beta}2(2 Multiplication-Sign 4). The differences between the chemical bonding of Mg-As and O-As were characterized by the adsorption energies of atomic O and Mg at several symmetrically distinct sites, and O bonding was substantially stronger than that of Mg. Thermodynamics were analyzed through the introduction of environmental chemical potentials simulating in situ growth conditions by the sputtering of a stoichiometric MgO target. A surface phase diagram was generated under Mg and O environments with constrained equilibrium, and the results explained the initial formation of an epitaxial MgO phase on GaAs(001)-{beta}2(2 Multiplication-Sign 4).

36 MATERIALS SCIENCE↗
DOE OSTI2013

Calibration of measurement sensitivities of multiple micro-cantilever dynamic modes in atomic force microscopy using a contact detection method

An accurate experimental method is proposed for on-spot calibration of the measurement sensitivities of multiple micro-cantilever dynamic modes in atomic force microscopy. One of the key techniques devised for this method is a reliable contact detection mechanism that detects the tip-surface contact instantly. At the contact instant, the oscillation amplitude of the tip deflection, converted to that of the deflection signal in laser reading through the measurement sensitivity, exactly equals to the distance between the sample surface and the cantilever base position. Therefore, the proposed method utilizes the recorded oscillation amplitude of the deflection signal and the base position of the cantilever at the contact instant for the measurement sensitivity calibration. Experimental apparatus along with various signal processing and control modules was realized to enable automatic and rapid acquisition of multiple sets of data, with which the calibration of a single dynamic mode could be completed in less than 1 s to suppress the effect of thermal drift and measurement noise. Calibration of the measurement sensitivities of the first and second dynamic modes of three micro-cantilevers having distinct geometries was successfully demonstrated. The dependence of the measurement sensitivity on laser spot location was also experimentally investigated. Finally, an experiment was performed to validate the calibrated measurement sensitivity of the second dynamic mode of a micro-cantilever.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Optical characterization of free electron concentration in heteroepitaxial InN layers using Fourier transform infrared spectroscopy and a 2 Multiplication-Sign 2 transfer-matrix algebra

Fourier Transform Infrared (FTIR) reflectance spectroscopy has been implemented as a non-destructive, non-invasive, tool for the optical characterization of a set of c-plane InN single heteroepitaxial layers spanning a wide range of thicknesses (30-2000 nm). The c-plane (0001) InN epilayers were grown by plasma-assisted molecular beam epitaxy (PAMBE) on GaN(0001) buffer layers which had been grown on Al{sub 2}O{sub 3}(0001) substrates. It is shown that for arbitrary multilayers with homogeneous anisotropic layers having their principal axes coincident with the laboratory coordinates, a 2 Multiplication-Sign 2 matrix algebra based on a general transfer-matrix method (GTMM) is adequate to interpret their optical response. Analysis of optical reflectance in the far and mid infrared spectral range has been found capable to discriminate between the bulk, the surface and interface contributions of free carriers in the InN epilayers revealing the existence of electron accumulation layers with carrier concentrations in mid 10{sup 19} cm{sup -3} at both the InN surface and the InN/GaN interface. The spectra could be fitted with a three-layer model, determining the different electron concentration and mobility values of the bulk and of the surface and the interface electron accumulation layers in the InN films. The variation of these values with increasing InN thickness could be also sensitively detected by the optical measurements. The comparison between the optically determined drift mobility and the Hall mobility of the thickest sample reveals a value of r{sub H} = 1.49 for the Hall factor of InN at a carrier concentration of 1.11 Multiplication-Sign 10{sup 19} cm{sup -3} at 300 Degree-Sign {Kappa}.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Conditions for a carrier multiplication in amorphous-selenium based photodetector

Amorphous selenium is a promising candidate for high sensitivity photodetector due to its unique carrier multiplication phenomenon. More than 10 carriers can be generated per incident photon, which leads to high photo-conversion efficiency of 1000% that allows real-time imaging in dark ambient. However, application of this effect has been limited to specific devices due to the lack in material characterization. In this article, mechanism of carrier multiplication has been clarified using time-of-flight secondary ion mass spectroscopy and Raman spectroscopy. A prototype photodetector achieved photo conversion efficiency of 4000%, which explains the signal enhancement mechanism in a-Se based photodetector.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗