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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

The influence of Au substitution and hydrostatic pressure on the phase transitions and magnetocaloric properties of MnCoGe alloys

In this work, the phase transitions and magnetocaloric properties of Mn 1--x Au x CoGe (0≤x≤0.025) alloys were studied as a function of concentration x and applied hydrostatic pressure. The increasing substitution of Au for Mn results in the decrease of the first-order martensitic transition temperature, and this first-order martensitic transition was ultimately converted to a second-order magnetic transition when the Au substitution (x) reached 0.025. The magnitudes of the maximum magnetic entropy changes increased when the magnetic and structural transitions were coupled, which occurred for 0.005≤x≤0.020. The largest maximum magnetic entropy change for a field change of μ 0 ΔH=7 T was 33.1J/kgK for the sample with x=0.020. Similar to the effect of Au substitution, the first-order martensitic transition temperature initially decreased, and then converted to second order, when the applied hydrostatic pressure reached a large enough value. Interestingly, both Au substitution and pressure application cause a volume reduction and, in both cases, the first-order martensitic transition temperature initially reduced and then converted to second-order. These results suggest two different methods of tuning the transition temperatures in these magnetocaloric materials. One can either apply hydrostatic pressure and temporarily adjust the transition temperatures or modify the composition chemically and permanently change the transition temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A method for examining ensemble averaging forms during the transition to turbulence in HED systems for application to RANS models

This paper discusses a strategy to initialize a two-dimensional (2D) Reynolds-averaged Navier–Stokes model [LANL's Besnard–Harlow–Rauenzahn (BHR) model] in order to describe an unsteady transitional Richtmyer–Meshkov (RM)-induced flow observed in on-going high-energy-density ensemble experiments performed on the OMEGA-EP facility. The experiments consist of a nominal single-mode perturbation (initial amplitude a 0 ≈ 10 and wavelength $λ$ = 100μm) with target-to-target variations in the surface roughness subjected to the RM instability with delayed Rayleigh–Taylor in a heavy-to-light configuration. Our strategy leverages high-resolution three-dimensional (3D) implicit large eddy simulations (ILES) simulations to initialize BHR-relevant parameters and subsequently validate the 2D BHR results against the 3D ILES simulations. A suite of five 3D ILES simulations corresponding to five experimental target profiles is undertaken to generate an ensemble dataset. Using ensemble averages from the 3D simulations to initialize the turbulent kinetic energy in the BHR model ( K 0 ) demonstrates the ability of the model to predict the time evolution of the interface as well as the density-specific-volume covariance, b . To quantify the sensitivity of the BHR results to the choice of K 0 and the initial turbulent length scale, S 0 , we execute a parameter sweep spanning four orders of magnitude for both S 0 and K 0 , generating a parameter space consisting of 26 simulations. The Pearson's correlation coefficient is used as a measure of discrepancy between the 2D BHR and 3D ILES simulations and reveals that the ranges 8≲S 0 ≲20 μm and 10 9 ≲K 0 ≲10 10 cm 2 /s 2 produce predictions that agree best with the 3D ILES results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Nuclear Weak Rates and Detailed Balance in Stellar Conditions

Detailed balance is often invoked in discussions of nuclear weak transitions in astrophysical environments. Satisfaction of detailed balance is rightly touted as a virtue of some methods of computing nuclear transition strengths, but I argue that it need not necessarily be strictly obeyed in astrophysical environments, especially when the environment is far from weak equilibrium. I present the results of shell model calculations of nuclear weak strengths in both charged-current and neutral-current channels at astrophysical temperatures, finding some violation of detailed balance. I show that a slight modification of the technique to strictly obey detailed balance has little effect on the reaction rates associated with these strengths under most conditions, though at high temperature the modified technique in fact misses some important strength. I comment on the relationship between detailed balance and weak equilibrium in astrophysical conditions.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1988

Evaluation of concepts and methods for extraction of flow parameters from laser transit anemometry data

A Monte-Carlo type simulation system was developed to test concepts and associated algorithms proposed by Mayo and Smart (1984) for the extraction of two-dimensional flow parameters from laser transit anemometry data sets. The Monte-Carlo LTA simulation program models a flow field as well as the sample volume geometry of the LTA system, thereby permitting simulation of two-dimensional data acquisition in a three-dimensional flow field. The results of these tests on the proposed processing concepts suggest that the instrument is capable of measuring mean velocities to less than +0.15 percent error and flow angles to less then +0.3 percent for turbulence intensities of up to 15.0 percent.

Humphreys, W. M., Jr.↗
DOE OSTI2018

Model-independent Exoplanet Transit Spectroscopy

We propose a new data analysis method for obtaining transmission spectra of exoplanet atmospheres and brightness variation across the stellar disk from transit observations. The new method is capable of recovering exoplanet atmosphere absorption spectra and stellar specific intensities without relying on theoretical models of stars and planets. We simultaneously fit both stellar specific intensity and planetary radius directly to transit light curves. This allows stellar models to be removed from the data analysis. Furthermore, we use a data quality weighted filtering technique to achieve an optimal trade-off between spectral resolution and reconstruction fidelity homogenizing the signal-to-noise ratio across the wavelength range. Such an approach is more efficient than conventional data binning onto a low-resolution wavelength grid. We demonstrate that our analysis is capable of reproducing results achieved by using an explicit quadratic limb-darkening equation and that the filtering technique helps eliminate spurious spectral features in regions with strong telluric absorption. The method is applied to the VLT FORS2 observations of the exoplanets GJ 1214 b and WASP-49 b, and our results are in agreement with previous studies. Comparisons between obtained stellar specific intensity and numerical models indicates that the method is capable of accurately reconstructing the specific intensity. The proposed method enables more robust characterization of exoplanetary atmospheres by separating derivation of planetary transmission and stellar specific intensity spectra (that is model-independent) from chemical and physical interpretation.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1978

Method for calculating convective heat-transfer coefficients over turbine vane surfaces

A method for calculating laminar, transitional, and turbulent convective heat-transfer coefficients for turbine vane surfaces is described. An approximate integral solution method produced results in good agreement with a finite-difference solution. Comparisons between the two are presented. The integral solution results agreed well with the finite-difference solution results in the laminar and turbulent regions. Differences in calculating the start of transition produced a later starting point for the approximate integral solution's transitional flow regime.

Gauntner, D. J.↗
DOE OSTI2014

Electronic coupling calculations with transition charges, dipoles, and quadrupoles derived from electrostatic potential fitting

A transition charge, dipole, and quadrupole from electrostatic potential (TrESP-CDQ) method for electronic coupling calculations is proposed. The TrESP method is based on the classical description of electronic Coulomb interaction between transition densities for individual molecules. In the original TrESP method, only the transition charge interactions were considered as the electronic coupling. In the present study, the TrESP method is extended to include the contributions from the transition dipoles and quadrupoles as well as the transition charges. Hence, the self-consistent transition density is employed in the ESP fitting procedure. To check the accuracy of the present approach, several test calculations are performed to a helium dimer, a methane dimer, and an ethylene dimer. As a result, the TrESP-CDQ method gives a much improved description of the electronic coupling, compared with the original TrESP method. The calculated results also show that the self-consistent treatment to the transition densities contributes significantly to the accuracy of the electronic coupling calculations. Based on the successful description of the electronic coupling, the contributions to the electronic coupling are also analyzed. This analysis clearly shows a negligible contribution of the transition charge interaction to the electronic coupling. Hence, the distribution of the transition density is found to strongly influence the magnitudes of the transition charges, dipoles, and quadrupoles. The present approach is useful for analyzing and understanding the mechanism of excitation-energy transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Capacitive Detection of Low-Enthalpy, Higher-Order Phase Transitions in Synthetic and Natural Composition Lipid Membranes

In-plane lipid organization and phase separation in natural membranes play key roles in regulating many cellular processes. Highly cooperative, first-order phase transitions in model membranes consisting of few lipid components are well understood and readily detectable via calorimetry, densitometry, and fluorescence. However, far less is known about natural membranes containing numerous lipid species and high concentrations of cholesterol, for which thermotropic transitions are undetectable by the above-mentioned techniques. We demonstrate that membrane capacitance is highly sensitive to low-enthalpy thermotropic transitions taking place in complex lipid membranes. Specifically, we measured the electrical capacitance as a function of temperature for droplet interface bilayer model membranes of increasing compositional complexity, namely, (a) a single lipid species, (b) domain-forming ternary mixtures, and (c) natural brain total lipid extract (bTLE). We observed that, for single-species lipid bilayers and some ternary compositions, capacitance exhibited an abrupt, temperature-dependent change that coincided with the transition detected by other techniques. In addition, capacitance measurements revealed transitions in mixed-lipid membranes that were not detected by the other techniques. Most notably, capacitance measurements of bTLE bilayers indicated a transition at ~38 °C not seen with any other method. Likewise, capacitance measurements detected transitions in some well-studied ternary mixtures that, while known to yield coexisting lipid phases, are not detected with calorimetry or densitometry. These results indicate that capacitance is exquisitely sensitive to low-enthalpy membrane transitions because of its sensitivity to changes in bilayer thickness that occur when lipids and excess solvent undergo subtle rearrangements near a phase transition. Our findings also suggest that heterogeneity confers stability to natural membranes that function near transition temperatures by preventing unwanted defects and macroscopic demixing associated with high-enthalpy transitions commonly found in simpler mixtures.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Origins of stereoselectivity in evolved ketoreductases

Mutants of Lactobacillus kefir short-chain alcohol dehydrogenase, used here as ketoreductases (KREDs), enantioselectively reduce the pharmaceutically relevant substrates 3-thiacyclopentanone and 3-oxacyclopentanone. These substrates differ by only the heteroatom (S or O) in the ring, but the KRED mutants reduce them with different enantioselectivities. Kinetic studies show that these enzymes are more efficient with 3-thiacyclopentanone than with 3-oxacyclopentanone. X-ray crystal structures of apo - and NADP + -bound selected mutants show that the substrate-binding loop conformational preferences are modified by these mutations. Quantum mechanical calculations and molecular dynamics (MD) simulations are used to investigate the mechanism of reduction by the enzyme. We have developed an MD-based method for studying the diastereomeric transition state complexes and rationalize different enantiomeric ratios. Our method, which probes the stability of the catalytic arrangement within the theozyme, shows a correlation between the relative fractions of catalytically competent poses for the enantiomeric reductions and the experimental enantiomeric ratio. Some mutations, such as A94F and Y190F, induce conformational changes in the active site that enlarge the small binding pocket, facilitating accommodation of the larger S atom in this region and enhancing S-selectivity with 3-thiacyclopentanone. In contrast, in the E145S mutant and the final variant evolved for large-scale production of the intermediate for the antibiotic sulopenem, R-selectivity is promoted by shrinking the small binding pocket, thereby destabilizing the pro-S orientation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Two-particle correlations in a dynamic cluster approximation with continuous momentum dependence: Superconductivity in the two-dimensional Hubbard model

The DCA + algorithm was recently introduced by Stear, Maier, and Schulthess [Phys. Rev. B 88, 115101 (2013), 10.1103/PhysRevB.88.115101] to extend the dynamic cluster approximation (DCA) with a continuous lattice self-energy in order to achieve better convergence with cluster size. In this work, we extend the DCA + algorithm to the calculation of two-particle correlation functions by introducing irreducible vertex functions with continuous momentum dependence consistent with the DCA + self-energy. This enables a significantly more controlled and reliable study of phase transitions than with the DCA. We test the new method by calculating the superconducting transition temperature $T_c$ in the attractive Hubbard model and show that it reproduces previous determinantal quantum Monte Carlo results. We then calculate $T_c$ in the doped repulsive Hubbard model, for which previous DCA calculations could only access the weak-coupling ($\textit{U}$ =4$\textit{t}$) regime for large clusters. Here, we show that the new algorithm provides access to much larger clusters and delivers asymptotically converged results for $T_c$ for both the weak ($\textit{U}$ =4$\textit{t}$) and intermediate ($\textit{U}$ =7$\textit{t}$) coupling regimes, and thereby enables the accurate determination of the exact infinite cluster size result.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1986

The structure of separated flow regions occurring near the leading edge of airfoils including transition

A semi-empirical method for predicting separation bubble characteristics was evaluated using low Reynolds number test data. On the basis of this data, several observations were made. First, a sizable growth in the momentum thickness can occur in the laminar portion of a separation bubble. This is in direct contrast to the theory and is apparently due to low Reynolds number effects. Secondly, the transition Reynolds number (R sub l sub 1) which governs the extent of a bubble's laminar region, was found to be much lower than that used in the method. At present, there does not seem to be any evidence supporting a single value for R sub l sub 1. Apparently, R sub l sub 1 is affected by the freestream disturbance environment, and airfoil's pressure distribution, and possibly the chord Reynolds number as well. Thirdly, the growth in momentum thickness over a bubble's turbulent region was predicted reasonably well by the method, provided that Roberts' suggested value for the mean dissipation coefficient was used. Finally, the present data does not substantiate the universality of the velocity profile at reattachment. However, measurement error may be responsible for this result.

Mueller, T. J.↗
NASA NTRS1988

Techniques used in the F-14 variable-sweep transition flight experiment

This paper discusses and evaluates the test measurement techniques used to determine the laminar-to-turbulent boundary layer transition location in the F-14 variable-sweep transition flight experiment (VSTFE). The main objective of the VSTFE was to determine the effects of wing sweep on the laminar-to-turbulent transition location at conditions representative of transport aircraft. Four methods were used to determine the transition location: (1) a hot-film anemometer system; (2) two boundary-layer rakes; (3) surface pitot tubes; and (4) liquid crystals for flow visualization. Of the four methods, the hot-film anemometer system was the most reliable indicator of transition.

Anderson, Bianca Trujillo↗
NASA NTRS1988

Techniques used in the F-14 variable-sweep transition flight experiment

This paper discusses and evaluates the test measurement techniques used to determine the laminar-to-turbulent boundary-layer transition location in the F-14 variable-sweep transition flight experiment (VSTFE). The main objective of the VSTFE was to determine the effects of wing sweep on the laminar-to-turbulent transition location at conditions representative of transport aircraft. Four methods were used to determine the transition location: (1) a hot-film anemometer system, (2) two boundary-layer rakes, (3) surface pitot tubes, and (4) liquid crystals for flow visualization. Of the four methods, the hot-film anemometer system was the most reliable indicator of transition.

Trujillo Anderson, Bianca↗
DOE OSTI2025

A new approach to include electron interaction effects in super transition array opacity theory

A method is presented for the improved calculation of super-shell partition functions which include the repulsive electron–electron interaction energy terms in the Boltzmann factor. Heretofore these interaction terms were approximately treated via the use of Feynman–Jensen inequalities. Further, such investigations are of particular interest for the super-transition-array approach of hot-plasma radiative opacity.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1992

Design of a wing shape for study of hypersonic crossflow transition in flight

Computational fluid dynamics methods were used in the design of a wing shape for study of hypersonic crossflow transition in flight. The flight experiment is to be performed on the delta wing of the first stage of a Pegasus launch vehicle as a piggy-back experiment to support boundary-layer stability code development and validation. The design goal is to obtain crossflow-induced transition at 20-40 percent of the chord for a flight Mach number of approximately six. The present paper describes the design and analysis process utilized to obtain desired glove shape. A variety of schemes were used in the design, ranging from simple empirical crossflow correlations to three-dimensional Navier-Stokes codes in conjunction with linear stability/N-factor computations. The sensitivity to various parameters, such as trajectory variations, allowable wing thickness, leading-edge radius and surface temperature, is also discussed.

Godil, A.↗
DOE OSTI2018

Electronic Transition Dipole Moments in Relativistic Coupled-Cluster Theory: the Finite-Field Method

The determination of the matrix elements of single-electron operators for the transitions between electronic states (primarily, the dipole moments of electron transitions) is one of the critical problems in simulating the atomic and molecular spectra. In this study, the efficiency of a simple version of the finite-field method for calculating these values within the Fock-space coupled-cluster theory has been investigated.

74 ATOMIC AND MOLECULAR PHYSICS↗