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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
NASA NTRS1997

Interactions of anesthetics with the water-hexane interface. A molecular dynamics study

The free energy profiles characterizing the transfer of nine solutes across the liquid-vapor interfaces of water and hexane and across the water-hexane interface were calculated from molecular dynamics simulations. Among the solutes were n-butane and three of its halogenated derivatives, as well as three halogenated cyclobutanes. The two remaining molecules, dichlorodifluoromethane and 1,2-dichloroperfluoroethane, belong to series of halo-substituted methanes and ethanes, described in previous studies (J. Chem. Phys. 1996, 104, 3760; Chem. Phys. 1996, 204, 337). Each series of molecules contains structurally similar compounds that differ greatly in anesthetic potency. The accuracy of the simulations was tested by comparing the calculated and the experimental free energies of solvation of all nine compounds in water and in hexane. In addition. the calculated and the measured surface excess concentrations of n-butane at the water liquid-vapor interface were compared. In all cases, good agreement with experimental results was found. At the water-hexane interface, the free energy profiles for polar molecules exhibited significant interfacial minima, whereas the profiles for nonpolar molecules did not. The existence of these minima was interpreted in terms of a balance between the free energy contribution arising from solute-solvent interactions and the work to form a cavity that accommodates the solute. These two contributions change monotonically, but oppositely, across the interface. The interfacial solubilities of the solutes, obtained from the free energy profiles, correlate very well with their anesthetic potencies. This is the case even when the Meyer-Overton hypothesis, which predicts a correlation between anesthetic potency and solubility in oil, fails.

NASA Center ARC↗
DOE OSTI2020

Length scales and scale-free dynamics of dislocations in dense solid solutions

The fundamental interactions between an edge dislocation and a random solid solution are studied by analyzing dislocation line roughness profiles obtained from molecular dynamics simulations of Fe 0.70 Ni 0.11 Cr 0.19 over a range of stresses and temperatures. These roughness profiles reveal the hallmark features of a depinning transition. Namely, below a temperature-dependent critical stress, the dislocation line exhibits roughness in two different length scale regimes which are divided by a so-called correlation length. This correlation length increases with applied stress and at the critical stress (depinning transition or yield stress) formally goes to infinity. Above the critical stress, the line roughness profile converges to that of a random noise field. Motivated by these results, a physical model is developed based on the notion of coherent line bowing over all length scales below the correlation length. Above the correlation length, the solute field prohibits such coherent line bow outs. Using this model, we identify potential gaps in existing theories of solid solution strengthening and show that recent observations of length-dependent dislocation mobilities can be rationalized.

36 MATERIALS SCIENCE↗
NASA NTRS2021

Ultraviolet line profiles of slowly rotating massive star winds using the ‘analytic dynamical magnetosphere’ formalism

Recent large-scale spectropolarimetric surveys have established that a small but significant percentage of massive stars host stable, surface dipolar magnetic fields with strengths on the order of kG. These fields channel the dense, radiatively driven stellar wind into circumstellar magnetospheres, whose density and velocity structure can be probed using ultraviolet (UV) spectroscopy of wind-sensitive resonance lines. Coupled with appropriate magnetosphere models, UV spectroscopy provides a valuable way to investigate the wind–field interaction, and can yield quantitative estimates of the wind parameters of magnetic massive stars. We report a systematic investigation of the formation of UV resonance lines in slowly rotating magnetic massive stars with dynamical magnetospheres. We pair the analytic dynamical magnetosphere (ADM) formalism with a simplified radiative transfer technique to produce synthetic UV line profiles. Using a grid of models, we examine the effect of magnetosphere size, the line strength parameter, and the cooling parameter on the structure and modulation of the line profile. We find that magnetic massive stars uniquely exhibit redshifted absorption at most viewing angles and magnetosphere sizes, and that significant changes to the shape and variation of the line profile with varying line strengths can be explained by examining the individual wind components described in the ADM formalism. Finally, we show that the cooling parameter has a negligible effect on the line profiles.

C Erba↗
NASA NTRS1990

Computer-aided design of high-contact-ratio gears for minimum dynamic load and stress

A computer aided design procedure is presented for minimizing dynamic effects on high contact ratio gears by modification of the tooth profile. Both linear and parabolic tooth profile modifications of high contact ratio gears under various loading conditions are examined and compared. The effects of the total amount of modification and the length of the modification zone were systematically studied at various loads and speeds to find the optimum profile design for minimizing the dynamic load and the tooth bending stress. Parabolic profile modification is preferred over linear profile modification for high contact ratio gears because of its lower sensitivity to manufacturing errors. For parabolic modification, a greater amount of modification at the tooth tip and a longer modification zone are required. Design charts are presented for high contact ratio gears with various profile modifications operating under a range of loads. A procedure is illustrated for using the charts to find the optimum profile design.

Lin, Hsiang Hsi↗
DOE OSTI2013

Heat transport in confined strongly coupled two-dimensional dust clusters

Dusty plasmas are a model system for studying strong correlation. The dust grains’ size of a few micro-meters and their characteristic oscillation frequency of a few hertz allow for an investigation of many-particle effects on an “atomic” level. In this article, we model the heat transport through an axially confined 2D dust cluster from the center to the outside. The system behaves particularly interesting since heat is not only conducted within the dust component but also transferred to the neutral gas. Fitting the analytical solution to the radial temperature profiles obtained in molecular dynamics simulations allows to determine the heat conductivity k. The heat conductivity is found to be constant over a wide range of coupling strengths even including the phase transition from solid to liquid here, as it was also found in extended systems by Nosenko et al.[Phys. Rev. Lett. 100, 025003 (2008)].

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Bistable dynamics of turbulence spreading in a corrugated temperature profile

We present a new model of turbulence spreading in magnetically confined plasma. A basic question in turbulence spreading is how to sustain finite amplitude fluctuations in a stable subcritical region, where linear dissipation of the turbulence is strong? The answer to this question relies on a consistent treatment of mesoscale temperature profile corrugation and microscale turbulence. We argue that inhomogeneous mixing of the turbulence corrugates the mean temperature profile and that the temperature corrugation then induces subcritical bifurcation of the turbulence. Thus, the system will transition from a metastable “laminar” state to an absolutely stable, excited state. Incorporating spatial coupling of the locally excited turbulent regions, a front forms. This front connects the excited and laminar states and penetrates the linear stable region efficiently. Here, we argue that such bistable turbulence spreading can explain observations of hysteresis in the intensity of L-mode core turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1985

A preliminary study of the basic display/guidance requirements for flying near optimal trajectories

NASA has responded to the increased emphases on cost-efficient operation of today's airline fleet with an ongoing research program to investigate the requirements and benefits of using new airborne guidance and pilot procedures designed to yield cost-optimal flight profiles that are compatible with advanced air traffic control system concepts. A trajectory optimization algorithm has been incorporated into one of NASA Langley's fixed-based simulators to investigate the pilot/cockpit interface requirements. The trajectories that are generated by this algorithm differ from conventional profiles in that they are constantly varying in both flight path angle and airspeed. Considering the dynamic nature of these profiles, conventional guidance may be insufficient for practical use. This paper summarizes the results of an initial set of piloted simulation tests to investigate the basic guidance requirements for flying the near-optimal trajectories.

Vicroy, D. D.↗
NASA NTRS1987

Atomic oxygen in the lower thermosphere

The 63-micron line due to thermospheric atomic oxygen O(P-3), using a far-infrared spectrometer on a balloon platform at 37 km altitude over Palestine, TX, on June 20, 1983. From measurements of the equivalent width of this line at two elevation angles, a weak angular dependence is found: the equivalent width increases by a factor of 1.5 + or - 0.3 as the angle decreases from +30 deg to +1 deg. Since the optical depth of the O(P-3) line is large, the measured line intensity cannot be directly converted to a column abundance. Instead, the measurements are interpreted in terms of radiative transfer through a 16-layer atmosphere extending to 200 km. A model atmosphere for summer at 30 deg N, with an exospheric temperature of 1300 K, including an assumed daytime atomic oxygen abundance profile constructed from recent chemical and dynamical models and a water vapor abundance profile constructed from recent experimental and model results is used. For this assumed O(P-3) vertical profile shape a multiplicative scaling factor of 0.8, with an altitude-dependent uncertainty is determined. In the best-determined layer the uncertainty in the multiplier is + or - 0.2 at 119 km. The model-dependent peak atomic oxygen density is 3.6 (+ or - 1.9) x 10 to the 11th/cu cm at an altitude of about 101 km.

Lin, Florence J.↗
DOE OSTI2011

Quantum dynamics of hard-core bosons in tilted bichromatic optical lattices

We study the dynamics of strongly repulsive Bose gas in tilted or driven bichromatic optical lattices. Using the Bose-Fermi mapping and exact numerical method, we calculate the reduced single-particle density matrices, and study the dynamics of the density profile, the momentum distribution, and the condensate fraction. We show the oscillating and breathing mode of the dynamics, and the depletion of condensate for short-time dynamics. For long-time dynamics, we clearly show the reconstruction of system at integer multiples of Bloch-Zener time. We also show how to achieve clear Bloch oscillation and Landau-Zener tunneling for many-particle systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

SU-E-T-178: Clinical Feasibility of Multi-Leaf Collimator Based Dynamic Wedge

Purpose: A multi-leaf collimator (MLC) based dynamic wedge (MDW), which provide similar dose profile of physical wedge (PW) along x-jaw direction while significant monitor unit (MU) reduction, was developed and investigated for clinical use. Methods: A novel technique was used to create the wedge profile using MLC. A modification was applied to the DICOM-RT format file of the plan made with the PW to replace PW with MDW. The Varian enhanced dynamic wedge profile was used to produce MLC sequence, while the MU of the wedged field was recalculated using PW factor and fluence map. The profiles for all possible MDWs to substitute PWs were verified in 6/15 MV x-ray irradiations. New plans with MDWs were compared with the original plans in 5 rectal, 5 RT breast and 5 liver cases. Results: The wedge profile of the MDW fields were well matched with those of PWs inside the fields while less scatter than PW out of the fields. For plan comparisons of the clinical cases no significant dose discrepancy was observed between MDW plan and PW’s with the dose volume histograms. The maximum and mean doses in PTVs are agreed within 1.0%. The Result of OARs of MDW plans are slightly improved in the maximum doses (3.22 ∼ 150.4 cGy) and the mean doses (17.18 ∼ 85.52 cGy) on average for all cases while the prescribed doses are 45 Gy for rectal cases, 40 or 45 Gy for liver cases and 50 Gy for breast cases. The MUs of the fields which replace PW with MDW are reduced to 68% of those of PW. Conclusion: We developed a novel dynamic wedge technique with MLC that shows clinical advantage compared to PW.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

A data-independent acquisition-based global phosphoproteomics system enables deep profiling

Phosphoproteomics can provide insights into cellular signaling dynamics. To achieve deep and robust quantitative phosphoproteomics profiling for minute amounts of sample, we here develop a global phosphoproteomics strategy based on data-independent acquisition (DIA) mass spectrometry and hybrid spectral libraries derived from data-dependent acquisition (DDA) and DIA data. Benchmarking the method using 166 synthetic phosphopeptides shows high sensitivity (<0.1 ng), accurate site localization and reproducible quantification (~5% median coefficient of variation). As a proof-of-concept, we use lung cancer cell lines and patient-derived tissue to construct a hybrid phosphoproteome spectral library covering 159,524 phosphopeptides (88,107 phosphosites). Based on this library, our single-shot streamlined DIA workflow quantifies 36,350 phosphosites (19,755 class 1) in cell line samples within two hours. Application to drug-resistant cells and patient-derived lung cancer tissues delineates site-specific phosphorylation events associated with resistance and tumor progression, showing that our workflow enables the characterization of phosphorylation signaling with deep coverage, high sensitivity and low between-run missing values.

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

Mineral properties, microbes, transport, and plant-input profiles control vertical distribution and age of soil carbon stocks

The role of organo-mineral interactions, microbial dynamics, and vertical plant input profiles are hypothesized to be important in controlling soil organic matter (SOM) stocks and dynamics. In this paper, to test this hypothesis, we enhanced and applied a model (Biotic and Abiotic Model of SOM – BAMS1) that represents microbial dynamics and organo-mineral interactions integrated with a multiphase reactive transport solver for variably saturated porous media. The model represents aqueous chemistry, aqueous advection and diffusion, gaseous diffusion, sorption processes, bacterial and fungal activity, and archetypal monomer- and polymer-carbon substrate groups, including dead cell wall material. This model structure is fundamentally different, and produces different SOM dynamics, than the pseudo-first order relationships that are used in most site- and global-scale terrestrial SOM models. We simulated two grasslands, a seven-site chronosequence (~3.9–240 Ky) in Northern California, and a Russian Chernozem site where soils were sampled 100 years apart. We calibrated the model's vertically-resolved soil bulk specific surface area (SBSSA) using observed bulk SOM content, and then tested the model against observed Δ 14 C profiles. The modeled microbial processes, organo-mineral interactions, and vertical aqueous transport produced realistic vertically-resolved predictions of bulk SOM content, Δ 14 C values of SOM, lignin content, and fungi-to-aerobic bacteria biomass ratios. Using sensitivity analyses, we found that vertical carbon input profiles were important controls over the Δ 14 C depth distribution. Shallower carbon input profiles lead to older carbon at depth. In addition, the SBSSA was the dominant control over the magnitude and vertical distribution of SOM stocks. Finally, the findings of this study demonstrate the value of explicitly incorporating microbial activity, sorption, and vertical transport into land models to predict SOM dynamics.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1993

Consistency of spherical, gravity-dominated dynamics with quasar high-ionization emission-line profiles

Line profile data are used to test a simple kinematic model - spherically symmetric gravitational free fall - in which the number of free parameters is limited by requiring physical self-consistency. The predictions of this model are fitted to high-resolution spectra of the stronger rest-frame UV emission lines in 12 quasars with z of about 2. It is found that if all the lines are radiated predominantly from the illuminated faces of the emission-line clouds, the profiles of Ly-alpha, N V 1240 A, and C IV 1549 A can be simultaneously well fitted with very similar parameters for all 12 quasars. It is concluded that spherically symmetric gravitational free fall does not correctly describe the dynamics of quasar broad emission-line regions.

Kallman, T. R.↗
DOE OSTI2025

Nonlinear Alfvén instability simulation and EP transport for ITER reversed shear (steady-state) and monotonic q-profile regimes *

The nonlinear evolution and dynamics of energetic particle (EP) driven instabilities in both steady-state (reversed shear q-profile) and monotonic q-profile regimes of ITER are examined using the global gyro-Landau closure model FAR3d. Both neutral beam and alpha components are included, leading to synergistic effects between the two populations. In order to maintain computational feasibility, the present nonlinear simulation includes all toroidal mode numbers ranging from n = 0 to 15. It cannot be excluded that n’s above this range could introduce larger linear growth rates; however, as indicated from the results, the n = 0 to 15 range is sufficient to provide a strong linear drive and significant nonlinear transport effects. While the toroidal mode numbers n = 6,13 dominate the linear instability growth phase, nonlinear energy transfers in the saturated phase reverse this trend, leading to the dominance of lower n’s in the saturated phase of the simulation. Zonal flow structure generation and EP density flattening are further consequences of the nonlinear phase. The density profile flattening is caused by collectively driven EP radial transport fluxes, which have non-local characteristics. Instantaneous alpha particle transport fluxes are significant (Γ α ~ 2 x 10 20 m –2 s –1 ) for the reversed shear regime and lower (Γ α ~ 1.1 x 10 20 m –2 s –1 ) for the monotonic q-profile case.

AE↗
DOE OSTI2014

Active galactic nucleus feedback in the hot halo of NGC 4649

Using the deepest available Chandra observations of NGC 4649, we find strong evidences of cavities, ripples, and ring-like structures in the hot interstellar medium that appear to be morphologically related with the central radio emission. These structures show no significant temperature variations in correspondence with higher pressure regions (0.5 kpc < r < 3 kpc). On the same spatial scale, a discrepancy between the mass profiles obtained from stellar dynamic and Chandra data represents the telltale evidence of a significant nonthermal pressure component in this hot gas, which is related to the radio jet and lobes. On a larger scale we find agreement between the mass profile obtained from Chandra data and planetary nebulae and globular cluster dynamics. The nucleus of NGC 4649 appears to be extremely radiatively inefficient, with highly sub-Bondi accretion flow. Consistent with this finding, the jet power evaluated from the observed X-ray cavities implies that a small fraction of the accretion power calculated for the Bondi mass accretion rate emerges as kinetic energy. Comparing the jet power to radio and nuclear X-ray luminosity, the observed cavities show behavior similar to those of other giant elliptical galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Scattering Density Profile Model of POPG Bilayers as Determined by Molecular Dynamics Simulations and Small-Angle Neutron and X-ray Scattering Experiments

We combine molecular dynamics (MD) simulations and experiment, both small-angle neutron (SANS) and small-angle X-ray scattering (SAXS), to determine the precise structure of bilayers composed of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylglycerol (POPG), a lipid commonly encountered in bacterial membranes. Experiment and simulation are used to develop a one-dimensional scattering density profile (SDP) model suitable for the analysis of experimental data. The joint refinement of such data (i.e., SANS and SAXS) results in the area per lipid that is then used in the fixed-area simulations. In the final step, the direct comparison of simulated-to-experimental data gives rise to the detailed structure of POPG bilayers. From these studies we conclude that POPG s molecular area is 66.0 +/- 1.3 ^2, its overall bilayer thickness is 36.7 +/- 0.7 , and its hydrocarbon region thickness is 27.9 ( 0.6 , assuming a simulated value of 1203 ^3 for the total lipid volume.

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

Simultaneous control of the electron temperature and safety factor profiles in DIII-D using model-based optimal control techniques

Future tokamak power plants will likely operate using a single, well-defined plasma scenario, either in steady state or for very long pulse lengths. In order to enhance the robustness of the scenario, feedback controllers for a variety of plasma properties will be necessary to counteract any disturbances and ensure safe operation. However, only a limited set of actuators will be available to control many different quantities. Because of this, it is necessary to develop controllers that are able to regulate multiple plasma properties using a limited set of actuators. To this end, a controller has been developed for the simultaneous regulation of both the electron temperature and safety factor profiles in DIII-D. This algorithm uses a linear quadratic integral control synthesis approach based on a linearized model of the dynamics of the two profiles. Two neural network surrogate models, NubeamNet and MMMnet, are included to improve the fidelity of the model. Furthermore, the controller has been tested in simulation using COTSIM, and has demonstrated the ability to simultaneously track changes in both the electron temperature and safety factor targets, including changes in both the magnitude and the shape of the profiles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗