SEARCH · Search NASA

Results for “gradient calculation”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,459 records · Page 81

All sources NASA NTRS DOE OSTI

DOE OSTI2018

Structural, Elastic, Thermodynamic, Electronic, and Magnetic Investigations of Full-Heusler Compound Ag{sub 2}CeAl: FP-LAPW Method

Structural, elastic, thermodynamic, electronic, and magnetic properties of the full-Heusler compound Ag{sub 2}CeAl were determined using generalized gradient approximation with exchange-correlation functional GGA (PBEsol) with spin-orbit coupling (SOC) correction. The elastic modulus and their pressure dependence are calculated. From the elastic parameter behavior, it is inferred that this compound is elastically stable and ductile in nature. Through the quasi-harmonic Debye model, in which the phononic effect is considered the effect of pressure P (0 to 50) and temperature T (0 to 1000) on the lattice constant, the elastic parameters, bulk modulus B, heat capacity and thermal expansion α, internal energy U, entropy S, Debye temperature 𝜃{sub D}, Helmholtz free energy A, and Gibbs free energy G are investigated. The thermodynamic properties show that the compound Ag{sub 2}CeAl is a heavy fermion material. The density of state (DOS), magnetic momentum, and band structure are computed, to investigate the magnetic and metallic characteristics. The calculated polarization of the compound is 77.34%. The obtained results are the first predictions of the physical properties for the rare-earth-based (Ce) full-Heusler Ag{sub 2}CeAl.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Experimental and Mathematical Simulation Study on the Granulation of a Modified Basic Oxygen Furnace Steel Slag

Basic oxygen furnace (BOF) steel slag is a major waste of the steelmaking industry. Utilization of BOF slag contributes to the sustainability of the steel industry by alleviating its environmental impact. Vitrification during cooling is an effective method to promote the cementitious activity of slags with the aim to apply slags in high value-added applications. In the present study, an Al{sub 2}O{sub 3}- and SiO{sub 2}-modified BOF slag was water granulated at a pilot scale. The amorphous and mineral fractions were measured quantitatively. The critical cooling rate to vitrify the modified slag was calculated through the Time-Temperature-Transformation diagrams constructed using in situ confocal scanning laser microscopy. To provide an insight into the crystallization behavior during the granulation process, a mathematical model was developed. The model was validated by comparing the amorphous fraction obtained from experiments with that from simulation. Temperature profiles of the slag particles with varied sizes were calculated with the aid of COMSOL Multiphysics software. The effect of particle size on the vitrified fraction was discussed in detail and the temperature gradient from surface to center of the particle was identified. The results provide novel fundamental understanding of the vitrification process regarding to the slag valorization, which will help the industrial implementation of granulation for pollution remediation and other engineered environmental systems such as chemical industry and pharmaceutical industry.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Achieving Grain Refinement and Related Mechanical Property Improvement of an Al-Zn-Mg-Cu Alloy Through Severe Plastic Deformation

Microstructural features and mechanical properties of an Al-Zn-Mg-Cu alloy processed by equal-channel angular pressing (ECAP) have been investigated. The equivalent plastic strain obtained from the simulation agrees well with that from the analytical calculation in a way that both increase with an increase in deformation, but the strain distribution is non-uniform, appearing as a strain gradient along the norm direction. Microstructure investigation shows that grain refinement is achieved in frequency of low-angle grain boundaries fabricated by ECAP. The pole density is reduced by ECAP, during which the Brass and Goss type textures are introduced. TEM results show chain-like recrystallized grains formed at the grain boundaries and broken second-phase particles come into being due to the heavy shear force. After ECAP, the hardness and strength increase significantly while the elongation is reduced. Besides, an extreme strengthening is confirmed because of the balance between dynamic hardening and softening. The microstructure evolution mechanism is revealed in terms of grain refinement, precipitate phase breakage and texture evolution.

36 MATERIALS SCIENCE↗

DOE OSTI2023

An adjoint-based method for optimising MHD equilibria against the infinite- n , ideal ballooning mode

We demonstrate a fast adjoint-based method to optimise tokamak and stellarator equilibria against a pressure-driven instability known as the infinite-n ideal ballooning mode. We present three finite-β (the ratio of thermal to magnetic pressure) equilibria: one tokamak equilibrium and two stellarator equilibria that are unstable against the ballooning mode. Using the self-adjoint property of ideal magnetohydrodynamics, we construct a technique to rapidly calculate the change in the eigenvalue, a measure of ideal ballooning instability. Using the SIMSOPT optimisation framework, we then implement our fast adjoint gradient-based optimiser to minimise the eigenvalue and find stable equilibria for each of the three originally unstable equilibria.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2014

A fast tomographic method for searching the minimum free energy path

Minimum Free Energy Path (MFEP) provides a lot of important information about the chemical reactions, like the free energy barrier, the location of the transition state, and the relative stability between reactant and product. With MFEP, one can study the mechanisms of the reaction in an efficient way. Due to a large number of degrees of freedom, searching the MFEP is a very time-consuming process. Here, we present a fast tomographic method to perform the search. Our approach first calculates the free energy surfaces in a sequence of hyperplanes perpendicular to a transition path. Based on an objective function and the free energy gradient, the transition path is optimized in the collective variable space iteratively. Applications of the present method to model systems show that our method is practical. It can be an alternative approach for finding the state-to-state MFEP.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Stretched or noded orbital densities and self-interaction correction in density functional theory

Semilocal approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not only the familiar stretched densities but also the less familiar but closely related noded ones. The Perdew-Zunger (PZ) self-interaction correction (SIC) to a semilocal approximation makes that approximation exact for all one-electron ground- or excited-state densities and accurate for stretched bonds. When the minimization of the PZ total energy is made over real localized orbitals, the orbital densities can be noded, leading to energy errors in many-electron systems. Minimization over complex localized orbitals yields nodeless orbital densities, which reduce but typically do not eliminate the SIC errors of atomization energies. Other errors of PZ SIC remain, attributable to the loss of the exact constraints and appropriate norms that the semilocal approximations satisfy, suggesting the need for a generalized SIC. These conclusions are supported by calculations for one-electron densities and for many-electron molecules. While PZ SIC raises and improves the energy barriers of standard generalized gradient approximations (GGAs) and meta-GGAs, it reduces and often worsens the atomization energies of molecules. Thus, PZ SIC raises the energy more as the nodality of the valence localized orbitals increases from atoms to molecules to transition states. PZ SIC is applied here, in particular, to the strongly constrained and appropriately normed (SCAN) meta-GGA, for which the correlation part is already self-interaction-free. This property makes SCAN a natural first candidate for a generalized SIC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Improving gas adsorption modeling for MOFs by local calibration of Hubbard U parameters

While computational screening with density functional theory (DFT) is frequently employed for the screening of metal–organic frameworks (MOFs) for gas separation and storage, commonly applied generalized gradient approximations (GGAs) exhibit self-interaction errors, which hinder the predictions of adsorption energies. We investigate the Hubbard U parameter to augment DFT calculations for full periodic MOFs, targeting a more precise modeling of gas molecule–MOF interactions, specifically for N2, CO2, and O2. We introduce a calibration scheme for the U parameter, which is tailored for each MOF, by leveraging higher-level calculations on the secondary building unit (SBU) of the MOF. When applied to the full periodic MOF, the U parameter calibrated against hybrid HSE06 calculations of SBUs successfully reproduces hybrid-quality calculations of the adsorption energy of the periodic MOF. The mean absolute deviation of adsorption energies reduces from 0.13 eV for a standard GGA treatment to 0.06 eV with the calibrated U, demonstrating the utility of the calibration procedure when applied to the full MOF structure. Furthermore, attempting to use coupled cluster singles and doubles with perturbative triples calculations of isolated SBUs for this calibration procedure shows varying degrees of success in predicting the experimental heat of adsorption. It improves accuracy for N2 adsorption for cases of overbinding, whereas its impact on CO2 is minimal, and ambiguities in spin state assignment hinder consistent improvements of O2 adsorption. Our findings emphasize the limitations of cluster models and advocate the use of full periodic MOF systems with a calibrated U parameter, providing a more comprehensive understanding of gas adsorption in MOFs.

Chemistry↗

DOE OSTI2014

THE EFFECT OF ISOTOPIC SPLITTING ON THE BISECTOR AND INVERSIONS OF THE SOLAR Ca II 854.2 nm LINE

The Ca II 854.2 nm spectral line is a common diagnostic of the solar chromosphere. The average line profile shows an asymmetric core, and its bisector shows a characteristic inverse-C shape. The line actually consists of six components with slightly different wavelengths depending on the isotope of calcium. This isotopic splitting of the line has been taken into account in studies of non-solar stars, but never for the Sun. We performed non-LTE radiative transfer computations from three models of the solar atmosphere and show that the line-core asymmetry and inverse C-shape of the bisector of the 854.2 nm line can be explained by isotopic splitting. We confirm this finding by analyzing observations and showing that the line asymmetry is present irrespective of conditions in the solar atmosphere. Finally, we show that inversions based on the Ca II 854.2 nm line should take the isotopic splitting into account, otherwise the inferred atmospheres will contain erroneous velocity gradients and temperatures.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

SU-G-201-11: Exploring the Upper Limits of Dose Sculpting Capacity of the Novel Direction Modulated Brachytherapy (DMBT) Tandem Applicator

Purpose: To explore and quantify the upper limits in dose sculpting capacity of the novel direction modulated brachytherapy (DMBT) tandem applicator compared with conventional tandem design for {sup 192}Ir-based HDR planning. Methods: The proposed DMBT tandem applicator is designed for image-guided adaptive brachytherapy (IGABT), especially MRI, of cervical cancer. It has 6 peripheral holes of 1.3-mm width, grooved along a 5.4-mm diameter nonmagnetic tungsten alloy rod of density 18.0 g/cc, capable of generating directional dose profiles – leading to enhanced dose sculpting capacity through inverse planning. The external dimensions are identical to that of conventional tandem design to ensure clinical compatibility. To explore the expansive dose sculpting capacity, we constructed a hypothetical circular target with 20-mm radius and positioned the DMBT and conventional tandems at the center. We then incrementally shifted the positions laterally away from the center of up to 15 mm, at 1-mm steps. The in-house coded gradient projection-based inverse planning system was then used to generate inverse optimized plans ensuring identical V100=100% coverage. Conformity index (CI) was calculated for all plans. Results: Overall, the DMBT tandem generates more conformal dose distributions than conventional tandem for all lateral positional shifts of 0-15 mm (CI=0.91–0.52 and 0.99–0.34, respectively), with an exception at the central position due to the ideal circular dose distribution, generated by the {sup 192}Ir, fitting tightly around the circular target (CI = 0.91 and 0.99, respectively). The DMBT tandem is able to generate dose conformity of CI>0.8 at up to 6-mm positional shift while the conventional tandem violates this past 2-mm shift. Also, the CI ratio (=DMBT/conv.) increases rapidly until about 8 mm and then stabilizes beyond. Conclusion: A substantial enhancement in the dose sculpting capacity has been demonstrated for the novel DMBT tandem applicator. While further studies are warranted, the concept is promising for potential clinical translation.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

WE-DE-201-08: Multi-Source Rotating Shield Brachytherapy Apparatus for Prostate Cancer

Purpose: To introduce a novel multi-source rotating shield brachytherapy (RSBT) apparatus for the precise simultaneous angular and linear positioning of all partially-shielded 153Gd radiation sources in interstitial needles for treating prostate cancer. The mechanism is designed to lower the detrimental dose to healthy tissues, the urethra in particular, relative to conventional high-dose-rate brachytherapy (HDR-BT) techniques. Methods: Following needle implantation, the delivery system is docked to the patient template. Each needle is coupled to a multi-source afterloader catheter by a connector passing through a shaft. The shafts are rotated by translating a moving template between two stationary templates. Shaft walls as well as moving template holes are threaded such that the resistive friction produced between the two parts exerts enough force on the shafts to bring about the rotation. Rotation of the shaft is then transmitted to the shielded source via several keys. Thus, shaft angular position is fully correlated with the position of the moving template. The catheter angles are simultaneously incremented throughout treatment as needed, and only a single 360° rotation of all catheters is needed for a full treatment. For each rotation angle, source depth in each needle is controlled by a multi-source afterloader, which is proposed as an array of belt-driven linear actuators, each of which drives a source wire. Results: Optimized treatment plans based on Monte Carlo dose calculations demonstrated RSBT with the proposed apparatus reduced urethral D{sub 1cc} below that of conventional HDR-BT by 35% for urethral dose gradient volume within 3 mm of the urethra surface. Treatment time to deliver 20 Gy with multi-source RSBT apparatus using nineteen 62.4 GBq {sup 153}Gd sources is 117 min. Conclusions: The proposed RSBT delivery apparatus in conjunction with multiple nitinol catheter-mounted platinum-shielded {sup 153}Gd sources enables a mechanically feasible urethra-sparing treatment technique for prostate cancer in a clinically reasonable timeframe.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1972

Origin and early development of the planets.

Extensive numerical calculations have been carried out to determine the structure of the primitive solar nebula. The resulting structure shows a dominance of the radial pressure gradient near the center, and a dominance of the centrifugal forces throughout most of the outer region. Thermal convection and Eddington-Sweet circulation currents can be expected to cause a rapid dissipation of the disk, requiring only a few centuries. It is therefore postulated that the planets were formed in an exceedingly hot initial state due to their rapid rates of accumulation. Beyond one or two astronomical units from the center, the original interstellar grains should not be completely destroyed during the formation of the disk, and these will form the nuclei for subsequent chemical condensations and chemical accumulation. Inside this distance, nucleation of condensed materials must occur within the nebular gases.

Cameron, A. G. W.↗

NASA NTRS1974

The drift field model applied to the lithium-containing silicon solar cell

The drift field model used by Wolf (1963) to calculate the short-circuit current was extended to permit calculations of the open-circuit voltage and the maximum power under conditions of illumination of either tungsten (2800 C) source or air mass zero sunlight. Voltages were calculated using an expression for the drift field diode saturation current. The model, applied to the oxygen-rich (C-13 group) lithium solar cells, was used to calculate the pre- and post-electron bombardment trends of the open-circuit voltage, maximum power, and short-circuit current for lithium gradients in the range from 10 to the 18th power to 10 to the 19th power Li/cm to the 4th power. Diffusion length degradation and carrier removal effects were sufficient to predict the cell performance up to 3 x 10 to the 14th electrons per sq cm. Beyond this fluence it was necessary to include drift field removal effects.

Godlewski, M. P.↗

NASA NTRS1975

Radiative transfer in a plane stratified dielectric

A model is developed for calculating radiative transfer in a stratified dielectric. This model is used to show that the reflectivity of a stratified dielectric is primarily determined by gradients in the real part of the refractive index over distances on the order of 1/10 wavelength in the medium. The effective temperature of the medium is determined by the thermodynamic temperature profile over distances of the order delta T.

Wilheit, T. T., Jr.↗

NASA NTRS1981

Improved method for calculating transonic velocities on blade-to-blade stream surfaces of a turbomachine

A method was developed to improve the accuracy of an existing computer program used to calculate transonic velocities on a blade-to-blade surface of a turbomachine. The method eliminates problems encountered in obtaining solutions with the velocity gradient equation when large gradients in velocity occur through the blade row. With the improved method, results indicate that the transonic solution can be obtained by scaling the velocities obtained at the reduced mass flow rate where all velocities are subsonic thereby eliminating the need for a solution of the velocity gradient equation. Solutions obtained with the scaling method on a two dimensional compressor cascade and an axial turbine stator show good agreement with experimental data. The results obtained for the stationary blade rows and comparison of analytical results obtained with and without the present method suggest that the method will yield an improved solution for centrifugal compressor impellers.

Wood, J. R.↗

NASA NTRS1982

Use of optimization to predict the effect of selected parameters on commuter aircraft performance

The relationships between field length and cruise speed and aircraft direct operating cost were determined. A gradient optimizing computer program was developed to minimize direct operating cost (DOC) as a function of airplane geometry. In this way, the best airplane operating under one set of constraints can be compared with the best operating under another. A constant 30-passenger fuselage and rubberized engines based on the General Electric CT-7 were used as a baseline. All aircraft had to have a 600 nautical mile maximum range and were designed to FAR part 25 structural integrity and climb gradient regulations. Direct operating cost was minimized for a typical design mission of 150 nautical miles. For purposes of C sub L sub max calculation, all aircraft had double-slotted flaps but with no Fowler action.

Wells, V. L.↗

NASA NTRS1986

Interpretation of the prominence differential emissions measure for 3 geometries

Researchers have used prominence extreme ultraviolet line intensities observed from Skylab to derive the differential emission measure Q(T) in the prominence-corona (PC) interface from 3 x 10,000 to 3 times 1 million K, including the effects of Lyman Continuum absorption. Using lines both shortward and longward of the Lyman limit, researchers have estimated the importance of absorption as function of temperature. The magnitude of the absorption, as well as its rate of increase as a function of temperature, place limits on the thread scales and the character of the interfilar medium. Researchers have calculated models based on three assumed geometries: (1) threads with hot sheaths and cool cores; (2) isothermal threads; and (3) threads with longitudinal temperature gradients along the magnetic field. Comparison of the absorption computed from these models with the observed absorption in prominences shows that none of the geometries is totally satisfactory.

Schmahl, E. J.↗

NASA NTRS1988

Preliminary observations of polar sea ice with the Special Sensor Microwave Imager

The Special Sensor Microwave Imager (SSM/I) was launched as part of the Defense Meteorological Satellite Program. The SSM/I operates at 19.4, 22.2, 37.0, and 85.5 GHz with horizontal and vertical polarizations measured at each frequency except 22 GHz which has only a vertical polarization channel. Examination of polarization and spectral gradient ratios derived from the SSM/I radiances for open ocean, first-year, and multiyear Arctic sea ice reveals striking differences between the ratios calculated using lower frequencies and those ratios using the 85 GHz channels. These differences may serve as the basis for deriving sea ice information.

Cavalieri, D. J.↗

NASA NTRS1988

Joule-Thomson effect and internal convection heat transfer in turbulent He II flow

The temperature rise in highly turbulent He II flowing in tubing was measured in the temperature range 1.6-2.1 K. The effect of internal convection heat transport on the predicted temperature profiles is calculated from the two-fluid model with mutual friction. The model predictions are in good agreement with the measurements, provided that the pressure gradient term is retained in the expression for internal convection heat flow.

Walstrom, P. L.↗