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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.

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At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Drivers of coupled climate model biases in representing Labrador Sea convection

Abstract This study investigates the representation of ocean convection in the Labrador Sea in seven Earth System Models (ESMs) from the Coupled Model Intercomparison Project Phase 5 and 6 datasets. The relative role of the oceanic and atmospheric biases in the subpolar North Atlantic gyre are explored using regional ocean simulations where the atmospheric forcing or the ocean initial and boundary conditions are replaced by reanalysis data in the absence of interactive air-sea coupling. Commonalities and differences among model behaviors are discussed with the objective of finding a pathway forward to improve the representation of the ocean mean state and variability in a region of fundamental importance for climate variability and change. Results highlight that an improved representation of ocean stratification in the North Atlantic subpolar gyre is urgently needed to constrain future climate change projections. While improving the ocean model resolution in the North Atlantic alone may contribute a better representation of both boundary currents and propagation of heat and freshwater anomalies into the Labrador Sea, it may not be sufficient. Addressing the atmospheric heat flux bias with better resolution in the atmosphere and land topography may allow for deep convection to occur in the Labrador Sea in some of the models that miss it entirely, but the greatest priority remains improving the representation of ocean stratification.

Liu, Guangpeng↗
DOE OSTI2023

A helical actuator driven by biased SMA: design, model, and experiment

A helical actuator driven by biased shape memory alloy (SMA) patterns embedded into a soft composite ribbon base is presented in this work. Instead of common U-shape SMA wires, a single SMA wire is woven into planar patterns, which enable helical deformation of the composite ribbon from an initially flat geometry. An analytical static model is established for accurate and rapid prediction of the helical reconfiguration arising from the shape memory effect of woven SMA patterns, followed by validation of the static model using the finite element method (FEM). The finite element results are compared with the analytical solutions given by this static model, which show a high agreement. Parametric study of the influences of eight independent design variables on the dependent helical parameters, such as combined curvatures, pitches, and helical angles, is completed. It is found that the helically deformed geometry is mainly dominated by diameters, biased positions, inclined angles, and numbers of skewed segments of the SMA wire. Fabrication and in-situ experimental test of a prototype of such helical actuators qualitatively demonstrate its dramatic three-dimensional (3D) spiral reconfiguration from a two-dimensional (2D) flat ribbon. In conclusion, such SMA patterns will allow more diverse designs of soft actuators for a wider range of robotic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Analytic Expressions for a 2D Permanent Magnetic Lattice with a 3D Bias Magnetic Field for Ultracold Atoms

In this paper, we discuss a permanent magnetic lattice for trapping and manipulating ultracold atoms and quantum degenerate gases. Considering three components of an external bias magnetic field, B{sub 1x}, B{sub 1y} and B{sub 1z} which are applied for controlling the magnetic lattice parameters, we obtain analytic expressions for the magnetic field minima locations as well as their absolute values, curvatures of the absolute value of the magnetic field, trap frequencies and barrier heights between minima in all directions. B{sub 1z} had previously been considered in numerical works, but not in analytic calculations, due to difficulty in obtaining the analytic expressions for the physical parameters and sufficiency of considering only B{sub 1x} and B{sub 1y}. Including the third component in this study provides further control over the magnetic lattice parameters. Also, in the presence of unavoidable bias magnetic fields with a z-component such as the Earth’s magnetic field, our analytic calculations could be useful. In numerical calculations, we have considered up to n{sub s} = 1001 square magnetic slabs in each direction of the 2D lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Study of Dissipative Losses in AC-Biased Mo/Au Bilayer Transition-Edge Sensors

We are developing kilo-pixel arrays of transition-edge sensors (TESs) for the X-ray Integral Field Unit on ESA’s Athena observatory. Previous measurements of AC-biased Mo/Au TESs have highlighted a frequency-dependent loss mechanism that results in broader transitions and worse spectral performance compared to the same devices measured under DC bias. In order to better understand the nature of this loss, we are now studying TES pixels in different geometric configurations. We present measurements on devices of different sizes and with different metal features used for noise mitigation and X-ray absorption. Our results show how the loss mechanism is strongly dependent upon the amount of metal in close proximity to the sensor and can be attributed to induced eddy current coupling to these features. We present a finite element model that successfully reproduces the magnitude and geometry dependence of the losses. Using this model, we present mitigation strategies that should reduce the losses to an acceptable level.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Exchange Bias Effect in FeCo Nanoparticles

The exchange bias fields in FeCo nanoparticles are investigated. A series of Fe{sub 1−x}Co{sub x} ( x =0.3, 0.5, and 0.7) NPs were fabricated using the hydrothermal method. XRD studies determined that the structures of the first two NPs were body-centered cubic (BCC) while that of the third was of a disordered structure having a few small disordered BCC crystallites. SEM images of the first two showed that these nanocrystals have well-structured pyramid shapes with planar surfaces on them. FC and ZFC magnetization curves showed the temperature dependences of the magnetization of the first two FeCo NPs were different from that of the third FeCo NPs. The hysteresis loops measured at 300, 150, and 10 K showed horizontal shifts of several of the loops. The exchange bias fields at 10 K of the three FeCo NPs were small but in two of them, the Fe{sub 0.7}Co{sub 0.3} and the Fe{sub 0.3}Co{sub 0.7} NPs, the fields were large at 150 K. The exchange bas field in the first NPs remained large as the temperature was raised to 300 K. H{sub E} for the last FeCo NPs became small again at 300 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Regularity of the Speed of Biased Random Walk in a One-Dimensional Percolation Model

We consider biased random walks on the infinite cluster of a conditional bond percolation model on the infinite ladder graph. Axelson-Fisk and Häggström established for this model a phase transition for the asymptotic linear speed v̄ of the walk. Namely, there exists some critical value λ{sub c}>0 such that v̄>0 if λ∈(0,λ{sub c}) and v̄=0 if λ≥λ{sub c}. We show that the speed v̄ is continuous in λ on (0,∞) and differentiable on (0,λ{sub c}/2). Moreover, we characterize the derivative as a covariance. For the proof of the differentiability of v̄ on (0,λ{sub c}/2), we require and prove a central limit theorem for the biased random walk. Additionally, we prove that the central limit theorem fails to hold for λ≥λ{sub c}/2.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Influence of Bias Voltage and CH{sub 4}/N{sub 2} Gas Ratio on the Structure and Mechanical Properties of TiCN Coatings Deposited by Cathodic Arc Deposition Method

This article presents a study of the influence of the bias voltage and CH{sub 4}/N{sub 2} gas ratio on the structure and mechanical properties of TiCN coatings. The coatings are deposited by cathodic arc deposition technology from Ti cathodes under an atmosphere of a mixture of CH{sub 4} and N{sub 2} gasses. XRD analysis shows that an increase in the methane flow changes the preferential orientation of the coating from (111) to (200) and results in a refinement of the structure (grain size reduction from 23 to 7 nm). SEM analysis shows that the coatings are stoichiometric. It was demonstrated that the bias voltage has an influence on the grain size, hardness and elasticity module. The highest hardness value of 52.5 GPa was measured at the coatings lacking a clear preferential orientation. The adhesion of the coatings showed a critical load in the range of 29-64 N.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Semi-Targeted Analysis of Complex Matrices by ESI FT-ICR MS or How an Experimental Bias may be Used as an Analytical Tool

Ammonia is well suited to favor deprotonation process in electrospray ionization mass spectrometry (ESI-MS) to increase the formation of [M – H]{sup –}. Nevertheless, NH{sub 3} may react with carbonyl compounds (aldehyde, ketone) and bias the composition description of the investigated sample. This is of significant importance in the study of complex mixture such as oil or bio-oil. To assess the ability of primary amines to form imines with carbonyl compounds during the ESI-MS process, two aldehydes (vanillin and cinnamaldehyde) and two ketones (butyrophenone and trihydroxyacetophenone) have been infused in an ESI source with ammonia and two different amines (aniline and 3-chloronaniline). The (+) ESI-MS analyses have demonstrated the formation of imine whatever the considered carbonyl compound and the used primary amine, the structure of which was extensively studied by tandem mass spectrometry. Thus, it has been established that the addition of ammonia, in the solution infused in an ESI source, may alter the composition description of a complex mixture and leads to misinterpretations due to the formation of imines. Nevertheless, this experimental bias can be used to identify the carbonyl compounds in a pyrolysis bio-oil. As we demonstrated, infusion of the bio-oil with 3-chloroaniline in ESI source leads to specifically derivatized carbonyl compounds. Thanks to their chlorine isotopic pattern and the high mass measurement accuracy, (+) ESI Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) unambiguously highlighted them from the numerous C{sub x}H{sub y}O{sub z} bio-oil components. These results offer a new perspective into the detailed molecular structure of complex mixtures such as bio-oils. .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Reducing systematic bias in machine learning applications to J/ψ signal extraction in high-energy nuclear physics

Machine learning techniques are increasingly used in high-energy nuclear physics because they can exploit multivariate correlations more efficiently than conventional cut-based analyses. A central challenge is the construction of training samples that faithfully reproduce the detector response observed in data. Signal samples are usually derived from detector simulations; therefore, mismatches between simulation and data can degrade classifier performance and introduce systematic biases. This work presents two practical correction procedures, namely cumulative distribution function (CDF) mapping and a shift-and-scale transformation, to align simulated signal features with those measured in data. Their performance is demonstrated with $J$/$\psi$ yield measurements in $\sqrt{s_{nn}}$ = 200 GeV Ru+Ru and Zr+Zr collisions recorded by STAR. A set of self-consistency tests shows that these procedures substantially suppress the systematic bias associated with data-simulation discrepancies in machine-learning-based signal extraction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Addressing a systematic bias in carbon dioxide flux measurements with the EC150 and the IRGASON open-path gas analyzers

Across a global network of eddy covariance flux towers, two relatively new open-path infrared gas analyzers (IRGAs), the IRGASON and the EC150, are increasingly used to measure net carbon dioxide (CO 2 ) fluxes (F c_OP ). Differences in net CO 2 fluxes derived from open- and closed-path IRGAs in general remain poorly constrained. In particular, the performance of the IRGASON and the EC150 for measuring F c_OP has not been characterized yet. These IRGAs measure CO 2 absorption, which is scaled with air temperature and pressure before converting it to instantaneous CO 2 density. This sensor-internal conversion is based on a slow-response thermistor air temperature measurement. In this paper, we test if the high-frequency temperature attenuation causes selectively systematic F c_OP errors that scale with kinematic temperature fluxes. First, we examine the relationship between wintertime F c_OP and kinematic temperature fluxes for eight northern ecosystems. Second, we investigate how residuals between F c_OP and CO 2 fluxes from co-located closed-path IRGAs (F C_CP ) are related to kinematic temperature fluxes for three different ecosystem types (i.e., boreal forest, grassland, and irrigated cropland). We find that kinematic temperature fluxes, but not mean ambient air temperatures or CO 2 flux regime, consistently determine the absolute magnitude of F c_OP errors. This selectively systematic bias causes the most pronounced relative F c_OP errors to occur when “true” CO 2 fluxes are low and kinematic temperature fluxes are high (e.g., northern ecosystems during the winter). The smallest relative errors occur during periods with large “true” CO 2 fluxes and low kinematic temperature fluxes. To address this bias, we replace the slow-response air temperature in the absorption-to-CO 2 density conversion with a fast-response air temperature derived from sonic anemometer measurements. The use of the fast-response air temperature improves the agreement between half-hourly F c_OP and F C_CP for all open- versus closed-path IRGA comparisons. Additionally, cumulative F c_OP and F c_CP sums are more comparable as differences drop from 63 %–13 % to 20 %–8 %. Finally, the improved IRGASON and EC150 performance enhances the ability and confidence to synthesize flux measurements across multiple sites including these two relatively new IRGAs.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

Chemically-biased diffusion and segregation impede void growth in irradiated Ni-Fe alloys

Recent irradiations of Ni-Fe concentrated solid solution alloys have demonstrated significant improvement of radiation performance. This improvement is attributed to redistribution of the alloying elements near sinks of point defects (voids, dislocations) due to chemically-biased atomic diffusion, where vacancies have preference to migrate via Fe atoms and interstitials via Ni atoms. In Ni-Fe, all sinks are enriched by Ni atoms, which strongly affects further interactions of radiation-produced mobile defects with voids and dislocations, hence void growth and dislocation climb. Ni-decorated sinks interact stronger with interstitial atoms than vacancies, which enhances dislocation loops growth. At the same time, Ni segregation creates Fe-enriched “channels” for vacancy migration out of the damage region to agglomerate in the outer regions, inaccessible to interstitial atoms. Furthermore, strong effect of chemically-biased diffusion is supported by transmission electron microscope characterization and calls for special attention in designing alloys with desired properties through tuning defect mobilities.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Effects of substrate bias and tilt on magnetron sputtered boron carbide films

Maintaining high density and good mechanical properties at oblique angles for magnetron sputtered amorphous boron carbide films remains a challenge. In this study, we investigate the effect of the substrate bias on density, residual stress, mechanical properties, and morphology of boron carbide films deposited via direct current magnetron sputtering with a full-face erosion magnetron source in a mixed Ar-Ne plasma. Results show that films deposited at oblique substrate tilt angles on substrates biased at -50 V possess significantly lower oxygen content, superior mechanical properties, and higher density compared to their electrically grounded counterparts. In conclusion, these enhancements observed at oblique angles, while promising, come at the cost of larger residual compressive stress and higher Ne incorporation in films.

Materials science↗
DOE OSTI2013

Thermodynamic constitutive model for load-biased thermal cycling test of shape memory alloy

Graphical abstract: - Highlights: • Thermodynamic calculation model for martensitic transformation of shape memory alloy was proposed. • Evolution of the self-accommodation was considered independently by a rate-dependent kinetic equation. • Finite element calculation was conducted for B2–B19′ transformation of Ti–44.5Ni–5Cu–0.5 V (at.%). • Three-dimensional numerical results predict the macroscopic strain under bias loading accurately. - Abstract: This paper presents a three-dimensional calculation model for martensitic phase transformation of shape memory alloy. Constitutive model based on thermodynamic theory was provided. The average behavior was accounted for by considering the volume fraction of each martensitic variant in the material. Evolution of the volume fraction of each variant was determined by a rate-dependent kinetic equation. We assumed that nucleation rate is faster for the self-accommodation than for the stress-induced variants. Three-dimensional finite element analysis was conducted and the results were compared with the experimental data of Ti–44.5Ni–5Cu–0.5 V (at.%) alloy under bias loading.

36 MATERIALS SCIENCE↗
DOE OSTI2016

The effect of deadtime and electronic transients on the predelay bias in neutron coincidence counting

In neutron coincidence counting using the shift register autocorrelation technique, a predelay is inserted before the opening of the (R+A)-gate. Operationally the purpose of the predelay is to ensure that the (R+A)- and A-gates have matched effectiveness, otherwise a bias will result when the difference between the gates is used to calculate the accidentals corrected net reals coincidence rate. The necessity for the predelay was established experimentally in the early practical development and deployment of the coincidence counting method. The choice of predelay for a given detection system is usually made experimentally, but even today long standing traditional values (e.g., 4.5 µs) are often used. This, at least in part, reflects the fact that a deep understanding of why a finite predelay setting is needed and how to control the underlying influences has not been fully worked out. We attempt, in this paper, to gain some insight into the problem. One aspect we consider is the slowing down, thermalization, and diffusion of neutrons in the detector moderator. The other is the influence of deadtime and electronic transients. These may be classified as non-ideal detector behaviors because they are not included in the conventional model used to interpret measurement data. From improved understanding of the effect of deadtime and electronic transients on the predelay bias in neutron coincidence counting, the performance of both future and current coincidence counters may be improved.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Biased Spin-State Energetics of Fe(II) Molecular Complexes within Density-Functional Theory and the Linear-Response Hubbard U Correction

The spin-state energetics of six Fe(II) molecular complexes are computed using the linear-response Hubbard U approach within DFT. The adiabatic energy differences, ΔE H-L , between the high-spin (S = 2) and the low-spin (S = 0) states are computed and compared with accurate-coupled cluster-corrected CASPT2 results. We show that DFT+U fails in correctly capturing the ground state for strong-field ligands yielding ΔE H-L that are almost constant throughout the molecular series. This bias toward high spin together with the metal/ligand charge transfer upon U correction are here quantified and explained using molecular orbital diagrams involving both σ- and π-bonding interactions. Furthermore, with increasing ligand-field strengths this bias also increases owing to the stronger molecular character of the metal/ligand Kohn–Sham orbitals thus resulting in large deviations from the reference larger than 4 eV. Smaller values of U can be employed to mitigate this effect and recover the right energetics.

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

Configurational-Bias Monte Carlo Back-Mapping Algorithm for Efficient and Rapid Conversion of Coarse-Grained Water Structures into Atomistic Models

Coarse-grained molecular dynamics (MD) simulations represent a powerful approach to simulate longer time scale and larger length scale phenomena than those accessible to all-atom models. The gain in efficiency, however, comes at the cost of atomistic details. The reverse transformation, also known as back-mapping, of coarse grained beads into their atomistic constituents represents a major challenge. Most existing approaches are limited to specific molecules or specific force-fields and often rely on running a long time atomistic MD of the back-mapped configuration to arrive at an optimal solution. Such approaches are problematic when dealing with systems with high diffusion barriers. Here, we introduce a new extension of the configurational-bias-Monte-Carlo (CBMC) algorithm, which we term the crystalline-configurational-bias-Monte-Carlo (C-CBMC) algortihm, that allows rapid and efficient conversion of a coarse-grained model back into its atomistic representation. Although the method is generic, we use a coarse-grained water model as a representative example and demonstrate the back-mapping or reverse transformation for model systems ranging from the ice-liquid water interface to amorphous and crystalline ice configurations. A series of simulations using the TIP4P/Ice model are performed to compare the new CBMC method to several other standard Monte Carlo and Molecular Dynamics based back-mapping techniques. In all the cases, the C-CBMC algorithm is able to find optimal hydrogen bonded configuration many thousand evaluations/steps sooner than the other methods compared within this paper. For crystalline ice structures such as a hexagonal, cubic, and cubic-hexagonal stacking disorder structures, the C-CBMC was able to find structures that were between 0.05 and 0.1 eV/water molecule lower in energy than the ground state energies predicted by the other methods. Detailed analysis of the atomistic structures show a significantly better global hydrogen positioning when contrasted with the existing simpler back-mapping methods. The error in the RDFs of backmapped relative to reference configuration for the CCBMC, MD, and MC were found to be 6.9, 8.7, and 12.9 respectively for the hexagonal system. For the cubic system the relative error of the RDFs for the CCBMC, MD, and MC were found to be 18.2, 34.6, and 39.0 respectively. Finally, our results demonstrate the efficiency and efficacy of our new back-mapping approach, especially for crystalline systems where simple force-field based relaxations have a tendency to get trapped in local minima.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Abnormal Current–Voltage Hysteresis Induced by Reverse Bias in Organic–Inorganic Hybrid Perovskite Photovoltaics

In this study, reverse bias (RB)-induced abnormal hysteresis is investigated in perovskite solar cells (PVSCs) with nickel oxide (NiOx)/methylammonium lead iodide (CH 3 NH 3 PbI 3 ) interfaces. Through comprehensive current-voltage (I-V) characterization and bias-dependent external quantum efficiency (EQE) measurements, we demonstrate that this phenomenon is caused by the interfacial ion accumulation intrinsic to CH 3 NH 3 PbI 3 . Subsequently, via systematic analysis we discover that the abnormal I-V behavior is remarkably similar to tunnel diode I-V characteristics and is due to the formation of a transient tunnel junction at NiO x /CH 3 NH 3 PbI 3 interfaces under RB. The detailed analysis navigating the complexities of I-V behavior in CH 3 NH 3 PbI 3 -based solar cells provided here ultimately illuminates possibilities in modulating ion motion and hysteresis via interfacial engineering in PVSCs. Moreover, this work shows that RB can alter how CH 3 NH 3 PbI 3 contributes to the functional nature of devices and provides the first steps toward approaching functional perovskite interfaces in new ways for metrology and analysis of complex transient processes.

14 SOLAR ENERGY↗
DOE OSTI2016

Interplay of Bias-Driven Charging and the Vibrational Stark Effect in Molecular Junctions

We observe large, reversible, bias driven changes in the vibrational energies of PCBM based on simultaneous transport and surface-enhanced Raman spectroscopy (SERS) measurements on PCBM-gold junctions. A combination of linear and quadratic shifts in vibrational energies with voltage is analyzed and compared with similar measurements involving C-60-gold junctions. A theoretical model based on density functional theory (DFT) calculations suggests that both a vibrational Stark effect and bias-induced charging of the junction contribute to the shifts in vibrational energies. In the PCBM case, a linear vibrational Stark effect is observed due to the permanent electric dipole moment of PCBM. The vibrational Stark shifts shown here for PCBM junctions are comparable to or larger than the charging effects that dominate in C-60 junctions.

36 MATERIALS SCIENCE↗