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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Nature of the ferromagnetic-antiferromagnetic transition in Y 1- x La x TiO 3

In this work, we explore the magnetically ordered ground state of the isovalently substituted Mott insulator Y 1- x La x TiO 3 for x≤ 0.3 via single-crystal growth, magnetometry, neutron diffraction, x-ray magnetic circular dichroism, muon spin rotation, and small-angle neutron scattering (SANS). We find that the decrease in the magnetic transition temperature on approaching the ferromagnetic-antiferromagnetic phase boundary at the La concentration xc ≈ 0.3 is accompanied by a strong suppression of both bulk and local ordered magnetic moments, along with a volume wise separation into magnetically ordered and paramagnetic regions. The thermal phase transition does not show conventional second-order behavior since neither a clear signature of dynamic critical behavior nor a power-law divergence of the magnetic correlation length is found for the studied substitution range; this finding becomes increasingly obvious with increasing La substitution. We find no evidence for a spin-glass phase. Finally, from SANS and magnetometry measurements, we discern a crossover from easy-axis to easy-plane magnetocrystalline anisotropy with increasing La substitution. These results indicate complex changes in magnetic structure upon approaching the phase boundary.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1994

Advanced ballistic range technology

The research conducted supported two facilities at NASA Ames Research Center: the Hypervelocity Free-Flight Aerodynamic Facility and the 16-Inch Shock Tunnel. During the grant period, a computerized film-reading system was developed, and five- and six-degree-of-freedom parameter-identification routines were written and successfully implemented. Studies of flow separation were conducted, and methods to extract phase shift information from finite-fringe interferograms were developed. Methods for constructing optical images from Computational Fluid Dynamics solutions were also developed, and these methods were used for one-to-one comparisons of experiment and computations.

Yates, Leslie A.↗
NASA NTRS1979

Investigations on transparent liquid-miscibility gap systems

Sedimentation and phase separation is a well known occurrence in monotectic or miscibility gap alloys. Previous investigations indicate that it may be possible to prepare such alloys in a low-gravity space environment but recent experiments indicate that there may be nongravity dependent phase separation processes which can hinder the formation of such alloys. Such phase separation processes are studied using transparent liquid systems and holography. By reconstructing holograms into a commercial-particle-analysis system, real time computer analysis can be performed on emulsions with diameters in the range of 5 micrometers or greater. Thus dynamic effects associated with particle migration and coalescence can be studied. Characterization studies on two selected immiscible systems including an accurate determination of phase diagrams, surface and interfacial tension measurements, surface excess and wetting behavior near critical solution temperatures completed.

Lacy, L. L.↗
DOE OSTI2020

Probe Chiral Magnetic Effect with Signed Balance Function

In this paper a pair of observables are proposed as alternative ways, by examining the fluctuation of net momentum-ordering of charged pairs, to study the charge separation induced by the Chiral Magnetic Effect (CME) in relativistic heavy ion collisions. They are, the out-of-plane to in-plane ratio of fluctuation of the difference between signed balance functions measured in pair’s rest frame, and the ratio of it to similar measurement made in the laboratory frame. In this work, both observables have been studied with simulations including flow-related backgrounds, and for the first time, backgrounds that are related to resonance's global spin alignment. The two observables have similar positive responses to signal, and opposite, limited responses to identifiable backgrounds arising from resonance flow and spin alignment. Both observables have also been tested with two realistic models, namely, a multi-phase transport (AMPT) model and the anomalous-viscous fluid dynamics (AVFD) model. These two observables, when cross examined, will provide useful insights in the study of CME-induced charge separation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2011

Flight Dynamics Operations: Methods and Lessons Learned from Space Shuttle Orbit Operations

The Flight Dynamics Officer is responsible for trajectory maintenance of the Space Shuttle. This paper will cover high level operational considerations, methodology, procedures, and lessons learned involved in performing the functions of orbit and rendezvous Flight Dynamics Officer and leading the team of flight dynamics specialists during different phases of flight. The primary functions that will be address are: onboard state vector maintenance, ground ephemeris maintenance, calculation of ground and spacecraft acquisitions, collision avoidance, burn targeting for the primary mission, rendezvous, deorbit and contingencies, separation sequences, emergency deorbit preparation, mass properties coordination, payload deployment planning, coordination with the International Space Station, and coordination with worldwide trajectory customers. Each of these tasks require the Flight Dynamics Officer to have cognizance of the current trajectory state as well as the impact of future events on the trajectory plan in order to properly analyze and react to real-time changes. Additionally, considerations are made to prepare flexible alternative trajectory plans in the case timeline changes or a systems failure impact the primary plan. The evolution of the methodology, procedures, and techniques used by the Flight Dynamics Officer to perform these tasks will be discussed. Particular attention will be given to how specific Space Shuttle mission and training simulation experiences, particularly off-nominal or unexpected events such as shortened mission durations, tank failures, contingency deorbit, navigation errors, conjunctions, and unexpected payload deployments, have influenced the operational procedures and training for performing Space Shuttle flight dynamics operations over the history of the program. These lessons learned can then be extended to future vehicle trajectory operations.

Cutri-Kohart, Rebecca M.↗
NASA NTRS1996

Three-dimensional organization of otolith-ocular reflexes in rhesus monkeys. II. Inertial detection of angular velocity

1. The dynamic contribution of otolith signals to three-dimensional angular vestibuloocular reflex (VOR) was studied during off-vertical axis rotations in rhesus monkeys. In an attempt to separate response components to head velocity from those to head position relative to gravity during low-frequency sinusoidal oscillations, large oscillation amplitudes were chosen such that peak-to-peak head displacements exceeded 360 degrees. Because the waveforms of head position and velocity differed in shape and frequency content, the particular head position and angular velocity sensitivity of otolith-ocular responses could be independently assessed. 2. During both constant velocity rotation and low-frequency sinusoidal oscillations, the otolith system generated two different types of oculomotor responses: 1) modulation of three-dimensional eye position and/or eye velocity as a function of head position relative to gravity, as presented in the preceding paper, and 2) slow-phase eye velocity as a function of head angular velocity. These two types of otolith-ocular responses have been analyzed separately. In this paper we focus on the angular velocity responses of the otolith system. 3. During constant velocity off-vertical axis rotations, a steady-state nystagmus was elicited that was maintained throughout rotation. During low-frequency sinusoidal off-vertical axis oscillations, dynamic otolith stimulation resulted primarily in a reduction of phase leads that characterize low-frequency VOR during earth-vertical axis rotations. Both of these effects are the result of an internally generated head angular velocity signal of otolithic origin that is coupled through a low-pass filter to the VOR. No change in either VOR gain or phase was observed at stimulus frequencies larger than 0.1 Hz. 4. The dynamic otolith contribution to low-frequency angular VOR exhibited three-dimensional response characteristics with some quantitative differences in the different response components. For horizontal VOR, the amplitude of the steady-state slow-phase velocity during constant velocity rotation and the reduction of phase leads during sinusoidal oscillation were relatively independent of tilt angle (for angles larger than approximately 10 degrees). For vertical and torsional VOR, the amplitude of steady-state slow-phase eye velocity during constant velocity rotation increased, and the phase leads during sinusoidal oscillation decreased with increasing tilt angle. The largest steady-state response amplitudes and smallest phase leads were observed during vertical/torsional VOR about an earth-horizontal axis. 5. The dynamic range of otolith-borne head angular velocity information in the VOR was limited to velocities up to approximately 110 degrees/s. Higher head velocities resulted in saturation and a decrease in the amplitude of the steady-state response components during constant velocity rotation and in increased phase leads during sinusoidal oscillations. 6. The response characteristics of otolith-borne angular VORs were also studied in animals after selective semicircular canal inactivation. Otolith angular VORs exhibited clear low-pass filtered properties with a corner frequency of approximately 0.05-0.1 Hz. Vectorial summation of canal VOR alone (elicited during earth-vertical axis rotations) and otolith VOR alone (elicited during off-vertical axis oscillations after semicircular canal inactivation) could not predict VOR gain and phase during off-vertical axis rotations in intact animals. This suggests a more complex interaction of semicircular canal and otolith signals. 7. The results of this study show that the primate low-frequency enhancement of VOR dynamics during off-vertical axis rotation is independent of a simultaneous activation of the vertical and torsional "tilt" otolith-ocular reflexes that have been characterized in the preceding paper. (ABSTRACT TRUNCATED).

NASA Discipline Neuroscience↗
DOE OSTI2023

Local Rearrangement in Adsorption Layers of Nanoconfined Ethane

Fluids under nanoconfinement control many environmental and engineering processes. In particular, nanoconfined ethane commonly occurs in hydrocarbon production and gas separation applications. While previous research has measured the pore critical properties and self-diffusivity of nanoconfined ethane, the relationship between molecular organization and phase behavior in nanoporous media persists as a knowledge gap. Through experimental adsorption measurements and molecular dynamics simulations, we report the impact of pore wall proximity, pore size, and temperature on the structure of nanoconfined ethane. Finally, we offer evidence for an energetically favorable rearrangement of ethane molecules in the adsorption layer that may contribute to more accurate gas-in-place estimates and more efficient design of gas separation membranes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Hierarchical Self-Assembly Pathways of Peptoid Helices and Sheets

Peptoids (N-substituted glycines) are a class of tailorable synthetic peptidomic polymers. Amphiphilic diblock peptoids have been engineered to assemble 2D crystalline lattices with applications in catalysis and molecular separations. Assembly is induced in an organic solvent/water mixture by evaporating the organic phase, but the assembly pathways remain uncharacterized. We conduct all-atom molecular dynamics simulations of Nbrpe6Nc6 as a prototypical amphiphilic diblock peptoid comprising an NH 2 -capped block of six hydrophobic N-((4-bromophenyl)ethyl)glycine residues conjugated to a polar NH 3 (CH 2 ) 5 CO tail. We identify a thermodynamically controlled assembly mechanism by which monomers assemble into disordered aggregates that self-order into 1D chiral helical rods then 2D achiral crystalline sheets. We support our computational predictions with experimental observations of 1D rods using small-angle X-ray scattering, circular dichroism, and atomic force microscopy and 2D crystalline sheets using X-ray diffraction and atomic force microscopy. Furthermore, this work establishes a new understanding of hierarchical peptoid assembly and principles for the design of peptoid-based nanomaterials.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Probing Supercritical Phase Transition using Ultrafast X-ray Diagnostics (Final Technical Report)

Over recent years, several hypotheses have been put forward to elucidate supercritical transition states. Despite significant progress on the fundamental understanding of fluids at these supercritical conditions, important questions concerning the microstructure and dynamical processes remain. A particular research issue is hereby the fundamental understanding of the morphology of the molecular microstructure and its effect on the macroscopic behaviour and thermodynamic response functions. It is widely believed that the supercritical state is homogeneous without structural and dynamic observables to distinguish between a liquid and a vapor. However, recent investigations have identified regions of distinct liquid-like or vapor-like properties even under supercritical conditions. Specifically, it was shown that the transition between liquid-like and vapor-like states occurs across an extension to the coexistence line, marked by almost discontinuous changes in fluid properties. This transition was first identified experimentally by Nishikawa and Tanaka and stands in contrast to the classical presentation of the supercritical state space as a featureless, homogeneous domain. Structurally, the most important properties of supercritical fluids are the dynamic heterogeneities and local density fluctuations that are present within the fluid state at the microscopic level. These inhomogeneities are associated with the formation of molecular clusters of various sizes with liquid-like properties separated by voids of unbound gas-phase molecules which continuously restructure itself at picosecond timescales. By utilizing ultrafast X-ray Photon Correlation Spectroscopy (XPCS) at the Linac Coherent Light Source (LCLS) and X-ray synchrotron measurements as an experimental probe of these structural changes at the molecular level we seek to elucidate the higher-order phase transition from a liquid-like to a vapor-like state in the region extending the critical point. Open questions we seek to address particularly with XPCS are: (i) the underlying mechanisms responsible for the density fluctuations at supercritical conditions and how these dynamical processes at the molecular level affect the thermodynamic response functions and (ii) on what timescales do dynamical processes evolve that are associated with thermalization, molecular diffusion, and intermolecular cluster transfer.

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

Capture Cavities for the CW Polarized Positron Source Ce+BAF

The initial design of the capture cavities for a continuous wave (CW) polarized positron beam for the Continuous Electron Beam Accelerator Facility (CEBAF) up-grade at Jefferson Lab is presented. A chain of standing wave multi-cell copper cavities inside a solenoid channel are selected to capture positrons in CW mode. The cavity shunt impedance is surveyed by tuning the cavity geometry while considering accommodating large phase space distribution positron beams with large beam pipe radius while ensuring a large enough passband mode separation. The RF field wall loss power and maximum wall loss power density are considered in cavity and waveguide design. A range of design parameters are given for larger system optimization when the capture cavities are considered together with thermal calculation and beam dynamics in next phase of work.

Wang, S.↗
DOE OSTI2020

A robust measure of event isotropy at colliders

We introduce a new event shape observable — event isotropy — that quantifies how close the radiation pattern of a collider event is to a uniform distribution. This observable is based on a normalized version of the energy mover’s distance, which is the minimum “work” needed to rearrange one radiation pattern into another of equal energy. We investigate the utility of event isotropy both at electron-positron colliders, where events are compared to a perfectly spherical radiation pattern, as well as at proton-proton colliders, where the natural comparison is to either cylindrical or ring-like patterns. Compared to traditional event shape observables like sphericity and thrust, event isotropy exhibits a larger dynamic range for high-multiplicity events. This enables event isotropy to not only distinguish between dijet and multijet processes but also separate uniform N-body phase space configurations for different values of N. As a key application of this new observable, we study its performance to characterize strongly-coupled new physics scenarios with isotropic collider signatures.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Understanding and Controlling Photoexcited Molecules in Complex Environments (Final Technical Report)

Predicting the outcome of a photochemical reaction is complicated by factors outside the scope of tradition theoretical chemistry. On such small scales, fluctuations of the environment render outcomes stochastic, nonadiabatic dynamics blur the separation between nuclear and electronic motion, and ultrafast relaxation renders typical assumptions of equilibrium inappropriate. This project aimed to elucidate and control nonadiabatic molecular dynamics in condensed phases. We developed accurate, efficient simulation tools to study irreversible molecular processes computational across a range of scales. We applied these methodological advances to study electron transfer under exotic conditions where spin and topology opened new pathways for reactivity. We also brought these ideas to bare on light harvesting systems, where energy and charge transport are coupled, and where long lifetimes can be deleterious to function. These advances helped to establish general principles for chemical efficiency and guide the design of nanoscale energy materials, molecular machines, and related technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Theory of Ostwald ripening in a two-component system

When a two-component system is cooled below the minimum temperature for its stability, it separates into two or more immiscible phases. The initial nucleation produces grains (if solid) or droplets (if liquid) of one of the phases dispersed in the other. The dynamics by which these nuclei proceed toward equilibrium is called Ostwald ripening. The dynamics of growth of the droplets depends upon the following factors: (1) The solubility of the droplet depends upon its radius and the interfacial energy between it and the surrounding (continuous) phase. There is a critical radius determined by the supersaturation in the continuous phase. Droplets with radii smaller than critical dissolve, while droplets with radii larger grow. (2) The droplets concentrate one component and reject the other. The rate at which this occurs is assumed to be determined by the interdiffusion of the two components in the continuous phase. (3) The Ostwald ripening is constrained by conservation of mass; e.g., the amount of materials in the droplet phase plus the remaining supersaturation in the continuous phase must equal the supersaturation available at the start. (4) There is a distribution of droplet sizes associated with a mean droplet radius, which grows continuously with time. This distribution function satisfies a continuity equation, which is solved asymptotically by a similarity transformation method.

Baird, J. K.↗
DOE OSTI2023

Conformational and oligomeric states of SPOP from small-angle X-ray scattering and molecular dynamics simulations

Speckle-type POZ protein (SPOP) is a substrate adaptor in the ubiquitin proteasome system, and plays important roles in cell-cycle control, development, and cancer pathogenesis. SPOP forms linear higher-order oligomers following an isodesmic self-association model. Oligomerization is essential for SPOP’s multivalent interactions with substrates, which facilitate phase separation and localization to biomolecular condensates. Structural characterization of SPOP in its oligomeric state and in solution is, however, challenging due to the inherent conformational and compositional heterogeneity of the oligomeric species. Here, we develop an approach to simultaneously and self-consistently characterize the conformational ensemble and the distribution of oligomeric states of SPOP by combining small-angle X-ray scattering (SAXS) and molecular dynamics (MD) simulations. We build initial conformational ensembles of SPOP oligomers using coarse-grained molecular dynamics simulations, and use a Bayesian/maximum entropy approach to refine the ensembles, along with the distribution of oligomeric states, against a concentration series of SAXS experiments. Our results suggest that SPOP oligomers behave as rigid, helical structures in solution, and that a flexible linker region allows SPOP’s substrate-binding domains to extend away from the core of the oligomers. Additionally, our results are in good agreement with previous characterization of the isodesmic self-association of SPOP. In the future, the approach presented here can be extended to other systems to simultaneously characterize structural heterogeneity and self-assembly.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Solvent effects on extractant conformational energetics in liquid–liquid extraction: a simulation study of molecular solvents and ionic liquids

Extractant design in liquid–liquid extraction (LLE) is a research frontier of metal ion separations that typically focuses on the direct extractant–metal interactions. However, a more detailed understanding of energetic drivers of separations beyond primary metal coordination is often lacking, including the role of solvent in the extractant phase. In this work, we propose a new mechanism for enhancing metal-complexant energetics with nanostructured solvents. Using molecular dynamics simulations with umbrella sampling, we find that the organic solvent can reshape the energetics of the extractant's intramolecular conformational landscape. Here, we calculate free energy profiles of different conformations of a representative bidentate extractant, n-octyl(phenyl)-N,N-diisobutyl carbamoyl methyl phosphinoxide (CMPO), in four different solvents: dodecane, tributyl phosphate (TBP), and dry and wet ionic liquid (IL) 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM][Tf 2 N]). By promoting reorganization of the extractant molecule into its binding conformation, our findings reveal how particular solvents can ameliorate this unfavorable step of the metal separation process. In particular, the charge alternating nanodomains formed in ILs substantially reduce the free energy penalty associated with extractant reorganization. Importantly, using alchemical free energy calculations, we find that this stabilization persists even when we explicitly include the extracted cation. These findings provide insight into the energetic drivers of metal ion separations and potentially suggest a new approach to designing effective separations using a molecular-level understanding of solvent effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

Structure of Saturn's rings: Optical and dynamical considerations

The photometric phase curves of Saturn's rings are considered, as well as a conflict between dynamical and photometric models of the rings. The dependence of ring brightness on angular separation of the earth and sun as viewed from Saturn is discussed. The nonlinear brightness surge is interpreted. Some quantitative calculations were carried out for bodies in and near the asteroidal belt. Predicted density profiles of the ring obtained with Mimas in an eccentric orbit and in a circular orbit are also included.

Franklin, F. A.↗
DOE OSTI2021

Four-dimensional chromosome reconstruction elucidates the spatiotemporal reorganization of the mammalian X chromosome

Significance Breakthrough technological advances such as Hi-C have enabled large-scale sequencing of pairwise genomic contacts. However, translating the 2D contacts to 3D spatial models remains challenging. Here we develop the “4DHiC” modeling method to infer 3D information from 2D datasets across time and construct a 3D model of the inactive X-chromosome (Xi). Our model not only demonstrates a spatial phase-separation between A/B and S1/S2 compartments to form “hemispheres,” but also reveals persistent smaller-scale structures hidden under the Xi superstructure. We also simulate Xist RNA spreading dynamics and deduce that the RNA spreads between hemispheres via both surface and core to establish the Xi. Our 4DHiC will serve a growing demand for data-driven methodologies that extract spatial information from biochemical interaction data.

Lappala, Anna↗
NASA NTRS2000

The Strategy for the Second Phase of Aerobraking Mars Global Surveyor

On February 19, 1999, the Mars Global Surveyor (MGS) spacecraft was able to propulsively establish its mapping orbit. This event followed the completion of the second phase of aerobraking for the MGS spacecraft on February 4, 1999. For the first time, a spacecraft at Mars had successfully employed aerobraking methods in order to reach its desired pre-launch mapping orbit. This was accomplished despite a damaged spacecraft solar array. The MGS spacecraft was launched on November 7, 1996, and after a ten month interplanetary transit was inserted into a highly elliptical capture orbit at Mars on September 12, 1997. Unlike other interplanetary missions, the MGS spacecraft was launched with a planned mission delta-V ((Delta)V) deficit of nearly 1250 m/s. To overcome this AV deficit, aerobraking techniques were employed. However, damage discovered to one of the spacecraft's two solar arrays after launch forced major revisions to the original aerobraking planning of the MGS mission. In order to avoid a complete structural failure of the array, peak dynamic pressure levels for the spacecraft were established at a major spacecraft health review in November 1997. These peak dynamic pressure levels were roughly one-third of the original mission design values. Incorporating the new dynamic pressure limitations into mission replanning efforts resulted in an 'extended' orbit insertion phase for the mission. This 'extended' orbit insertion phase was characterized by two distinct periods of aerobraking separated by an aerobraking hiatus that would last for several months in an intermediate orbit called the "Science Phasing Orbit" (SPO). This paper describes and focuses on the strategy for the second phase of aerobraking for the MGS mission called "Aerobraking Phase 2." This description will include the baseline aerobraking flight profile, the trajectory control methodology, as well as the key trajectory metrics that were monitored in order to successfully "guide' the spacecraft to its desired mapping orbit. Additionally, the actual aerobraking progress is contrasted to the planned aerobraking flight profile. (A separate paper will describe the navigation aspects of MGS aerobraking in detail.) Key to the success of the MGS mission is the delivery of the spacecraft to its final mapping orbit and the synergy the instrument complement provides to its scientific investigators when science data is returned from that orbit. The MGS mapping orbit is characterized as a low altitude, near-circular, near-polar orbit that is Sun-synchronous with the descending equatorial crossing at 2:00 AM local mean solar time (LMST).

Johnston, M. D.↗