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At least 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Water Uptake by Silica Nanopores: Impacts of Surface Hydrophilicity and Pore Size

Water uptake at 298 K by two mesoporous silicas with different pore sizes was studied using volumetric vapor sorption. Here, through variation of sample pretreatment temperature and time, the number of surface hydroxyl groups was varied, leading to marked changes in the water sorption behavior. With increasing surface hydroxyl density, the adsorption of water to the pore surfaces increases, leading to formation of a thicker and denser water sorption layer. The BET model was used to measure surface hydroxyl density from low pressure parts of water adsorption isotherms. Adsorption of water molecules scales with the number density of surface hydroxyl groups, and monolayer coverage is reached at reduced pressure of ca. 0.3. The onset of adsorption pore condensation of water shifts to lower reduced pressure with increasing surface hydroxyl density, indicating growing thickness of adsorption layers. However, the water pore condensation step of the desorption branch shifts to smaller reduced pressure with increasing surface hydroxylation, reducing the adsorption-desorption hysteresis width. An adsorbed phase model is utilized to calculate the distribution of pore water molecules between adsorbed and pore condensation phases, and characterize the density and thickness of the water sorption phase. In the smaller pores, the adsorbed phase forms a sparse monolayer, while approximately a bilayer is formed in the wider pores. The previously reported silica nanopore underfilling by water is confirmed and rationalized by a significantly reduced water density in the adsorbed phase with respect to bulk, while the pore core is filled with water of approximately bulk density.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Quantum mechanics on phase space: The hydrogen atom and its Wigner functions

Symplectic quantum mechanics (SQM) considers a non-commutative algebra of functions on a phase space Γ and an associated Hilbert space H{sub Γ}, to construct a unitary representation for the Galilei group. From this unitary representation the Schrödinger equation is rewritten in phase space variables and the Wigner function can be derived without the use of the Liouville–von Neumann equation. In this article the Coulomb potential in three dimensions (3D) is resolved completely by using the phase space Schrödinger equation. The Kustaanheimo–Stiefel(KS) transformation is applied and the Coulomb and harmonic oscillator potentials are connected. In this context we determine the energy levels, the amplitude of probability in phase space and correspondent Wigner quasi-distribution functions of the 3D-hydrogen atom described by Schrödinger equation in phase space.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

An Advanced N -body Model for Interacting Multiple Stellar Systems

We construct an advanced model for interacting multiple stellar systems in which we compute all trajectories with a numerical N -body integrator, namely the Bulirsch–Stoer from the SWIFT package. We can then derive various observables: astrometric positions, radial velocities, minima timings (TTVs), eclipse durations, interferometric visibilities, closure phases, synthetic spectra, spectral energy distribution, and even complete light curves. We use a modified version of the Wilson–Devinney code for the latter, in which the instantaneous true phase and inclination of the eclipsing binary are governed by the N -body integration. If all of these types of observations are at one’s disposal, a joint χ {sup 2} metric and an optimization algorithm (a simplex or simulated annealing) allow one to search for a global minimum and construct very robust models of stellar systems. At the same time, our N -body model is free from artifacts that may arise if mutual gravitational interactions among all components are not self-consistently accounted for. Finally, we present a number of examples showing dynamical effects that can be studied with our code and we discuss how systematic errors may affect the results (and how to prevent this from happening).

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2008

Overview of the LaNCETS Flight Experiment and CFD Analysis. Supplemental Movies

This presentation focuses on nearfield airborne pressure signatures from the Lift and Nozzle Change Effect on Tail Shocks (LaNCETS) flight test experiment. The primary motivation for nearfield probing in the supersonic regime is to measure the shock structure of aircraft in an ongoing effort to overcome the overland sonic boom barrier for commercial supersonic transportation. LaNCETS provides the opportunity to investigate lift distribution and engine plume effects. During Phase 1 flight testing an F-15B was used to probe the F-15 LaNCETS aircraft in order to validate CFD and pre-flight prediction tools. A total of 29 probings were taken at 40,000 ft. altitude at Machs 1.2, 1.4 and 1.6. LaNCETS Phase 1 flight data are presented as a detailed pressure signature superimposed over a picture of the LaNCETS aircraft. The attenuation of the Inlet-Canard shocks with distance as well as its forward propagation and the coalescence of the noseboom shock are illustrated. A detailed CFD study on a simplified LaNCETS aircraft jet nozzle was performed providing the ability to more accurately capture the shocks from the propulsion system and emphasizing how under- and over-expanding the nozzle affects the existence of shock trains inside the jet plume. With Phase 1 being a success preparations are being made to move forward to Phase 2. Phase 2 will fly similar flight conditions, but this time changing the aircraft's lift distribution by biasing the canard positions, and changing the plume shape by under- and over-expanding the nozzle. Nearfield probing will again be completed in the same manner as in Phase 1. An additional presentation focuses on LaNCETS CFD solution methodology. Discussions highlight grid preprocessing, grid shearing and stretching, flow solving and contour plots. Efforts are underway to better capture the flow features via grid modification and flow solution methodology, which will help to achieve better agreement with flight data. An included CD-ROM provides animations of the nearfield probing procedure and of real data from one of the probings integrated with GPS positional and velocity data. An additional in-flight video from the rear seat of the probing aircraft is also provided.

Cliatt, Larry J., II↗
DOE OSTI2022

Earthquake Phase Association Using a Bayesian Gaussian Mixture Model

Earthquake phase association algorithms aggregate picked seismic phases from a network of seismometers into individual seismic events and play an important role in earthquake monitoring and research. Dense seismic networks and improved phase picking methods produce massive seismic phase datasets, particularly for earthquake swarms and aftershocks occurring closely in time and space, making phase association a challenging problem. Here, we present a new association method, the Gaussian Mixture Model Association (GaMMA), that combines the Gaussian mixture model with earthquake location, origin time, and magnitude estimation. We treat earthquake phase association as an unsupervised clustering problem in a probabilistic framework, where each earthquake corresponds to a cluster of P and S phases with a hyperbolic moveout of arrival times and a decay of amplitude with distance. We use the multivariate Gaussian distribution to model the collection of phase picks of an event; and the mean of the multivariate Gaussian distribution is given by the predicted arrival time and amplitude from the causative event. We carry out the pick assignment to each earthquake and determine earthquake source parameters (i.e., earthquake location, origin time, and magnitude) under the maximum likelihood criterion using the Expectation-Maximization algorithm. The GaMMA method does not require typical association steps of other algorithms, such as grid-search or supervised training. The results for both synthetic tests and for the 2019 Ridgecrest earthquake sequence show that GaMMA effectively associates phases from a temporally and spatially dense earthquake sequence while producing useful estimates of earthquake location and magnitude.

58 GEOSCIENCES↗
NASA NTRS1993

Physics, chemistry and pulmonary sequelae of thermodegradation events in long-mission space flight

An event in which electronic insulation consisting of polytetrafluoroethylene undergoes thermodegradation on the Space Station Freedom is considered experimentally and theoretically from the initial chemistry and convective transport through pulmonary deposition in humans. The low-gravity enviroment impacts various stages of event simulation. Vapor-phase and particulate thermodegradation products were considered as potential spacecraft contaminants. A potential pathway for the production of ultrafine particles was identified. Different approaches to the simulation and prediction of contaminant transport were studied and used to predict the distribution of generic vapor-phase products in a Space Station model. A lung transport model was used to assess the pulmonary distribution of inhaled particles, and, finally, the impact of adaptation to low gravity on the human response to this inhalation risk was explored on the basis of known physiological modifications of the immune, endocrine, musculoskeletal and pulmonary systems that accompany space flight.

Todd, Paul↗
NASA NTRS1988

Inverse gas chromatography. V - Computer simulation of diffusion processes on the column

The elution behavior of low molecular weight probes on inverse gas chromatography (IGC) columns is simulated using a computer. The IGC model is based on a polymer stationary phase of uniform thickness with a nonnegligible resitance to probe penetration. Three characteristic numbers are found to determine the whole process: Z(p) characterizing the distribution of the probe between phases, Z(f) describing the diffusion in the polymer phase, and Z(g) related to diffusion in the gaseous phase. For situations when Z(p)/Z(f) is less than 2, the standard evaluation procedures are virtually useless. The actual behavior of such systems is described.

Hattam, Paul↗
NASA NTRS2008

Magnetic Field Observations of Partial Ring Current during Storm Recovery Phase

We present results of an extensive survey of the magnetic field observations in the inner magnetosphere using 30 years of magnetospheric magnetic field data from Polar, Cluster, ISEE, and AMPTE/CCE missions. The purpose of this study is to understand the magnetic field evolution during the recovery phase of geomagnetic storms, and its implication to the ring current recovery and loss mechanisms of ring current particles. It is now commonly believed that a strong partial ring current is formed during the storm main phase due to the enhanced earthward convection of energetic ions from nightside plasma sheet. But the presence of a strong partial ring current throughout the recovery phase remains controversial. The magnetic field generated by the ring current inflates the inner magnetosphere and causes magnetic field depressions in the equatorial magnetosphere. During the storm recovery phase, we find that the distribution of the equatorial magnetic field depression exhibits similar local time dependence as the ring current distribution obtained from the combined dataset in the earlier study. It shows that a strong partial ring current is a permanent feature throughout the recovery phase. In the early recovery phase, the partial ring current peaks near the dusk terminator as indicated by the peak of the magnetic field depression. As the recovery phase progresses, the partial ring current decays most quickly near the dusk and results in a dusk-to-midnight moving of the peak of the partial ring current. Thus the loss mechanisms work most effectively near the dusk. The magnetic field depression increases the gyroradius of ring current protons to a scale greater or comparable to the thickness of the magnetopause, which increases the chance of ion drift loss near the dusk magnetopause at larger L-shell (L greater than 5). But the drift loss mechanism alone cannot explain the loss of ring current ions especially in the smaller L-shell (L less than 5). The precipitation loss due to wave-particle interaction is most likely the dominant loss mechanism in the small L-shell as it works most effectively at the same local time.

Le, G.↗
NASA NTRS1993

Particle drift in the Earth's plasma sheet

We generalize the derivation of the average gradient/curvature-drift for a flux tube filled with an isotropic distribution of particles at specified kinetic energy. The present treatment is restricted to a two-dimensional magnetic field with zero electric field, but it includes all chaotic and Speiser orbits, which do not correspond to the simple picture of gradient/curvature drift. We assume that particles are evenly distributed throughout the regions of phase space allowed by their energy and canonical momentum. This assumption is closely related but not exactly equivalent to the assumption of isotropic pitch-angle distribution. Our derivation assumes that the maximum Larmor radius is small compared to the scale length for equatorial variations in the flux tube volume, but it does not involve any restrictions on the curvature of the field line. The resulting expression for the drift rate is valid for situations where the particle drift velocity is comparable to the thermal speed in some regions. The apparent implication of this generalized treatment is that the existence of very complex non-adiabatic particle trajectories in the plasma sheet may not invalidate previous estimates of the average rate of particle drift out the sides of the tail, estimates that were made under the assumption of simple guiding-center drifts.

Wolf, R. A.↗
NASA NTRS1996

Cooperative high-performance storage in the accelerated strategic computing initiative

The use and acceptance of new high-performance, parallel computing platforms will be impeded by the absence of an infrastructure capable of supporting orders-of-magnitude improvement in hierarchical storage and high-speed I/O (Input/Output). The distribution of these high-performance platforms and supporting infrastructures across a wide-area network further compounds this problem. We describe an architectural design and phased implementation plan for a distributed, Cooperative Storage Environment (CSE) to achieve the necessary performance, user transparency, site autonomy, communication, and security features needed to support the Accelerated Strategic Computing Initiative (ASCI). ASCI is a Department of Energy (DOE) program attempting to apply terascale platforms and Problem-Solving Environments (PSEs) toward real-world computational modeling and simulation problems. The ASCI mission must be carried out through a unified, multilaboratory effort, and will require highly secure, efficient access to vast amounts of data. The CSE provides a logically simple, geographically distributed, storage infrastructure of semi-autonomous cooperating sites to meet the strategic ASCI PSE goal of highperformance data storage and access at the user desktop.

Gary, Mark↗
DOE OSTI2015

Phase separation and crystallization process of amorphous Fe{sub 78}B{sub 12}Si{sub 9}Ni{sub 1} alloy

The influence of the melt heat treatment on the structure and crystallization process of the rapidly quenched amorphous Fe{sub 78}B{sub 12}Si{sub 9}Ni{sub 1} alloys have been investigated by means of x-ray diffraction, DSC and TEM. Amorphous phase separation has been observed in the alloys quenched after the preliminary high temperature heat treatment of the liquid alloy (heating above 1400°C). Comparative analysis of the pair distribution functions demonstrates that this phase separation accompanied by a changes in the local atomic arrangement. It has been found that crystallization process at heating is strongly dependent on the initial amorphous phase structure - homogeneous or phase separated. In the last case crystallization goes through the formation of a new metastable hexagonal phase [a=12.2849(9) Ǻ, c=7.6657(8) Ǻ]. At the same time the activation energy for crystallization (Ea) reduces from 555 to 475 kJ mole{sup −1}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Reversible control over the distribution of chemical inhomogeneities in multiferroic BiFeO3

Abstract Despite the appeal of flawless order, semiconductor technology has demonstrated that implanting inhomogeneities into single-crystalline materials is pivotal for modern electronics. However, the influence of the local arrangement of chemical inhomogeneities on the material’s functionalities is underexplored. In this work, we control the distribution of chemical inhomogeneities in La 3+ -substituted ferroelectric BiFeO 3 thin films. By means of a stress- and composition-driven phase transition, we trigger the formation of a lattice of La 3+ -rich and La 3+ -poor layers. This ordering correlates with the emergence of an antipolar phase. An electric field restores the original ferroelectric phase and re-randomizes the distribution of the La 3+ inhomogeneities. Leveraging these insights, we tune the polar/antipolar phase coexistence to set the net polarization of La 0.15 Bi 0.85 FeO 3 to any desired value between its saturation limits. Finally, we control the net polarization response in device-compliant capacitor heterostructures to show that inhomogeneity-distribution control is a valuable tool in the design of functional oxide electronics.

Science & Technology - Other Topics↗
DOE OSTI2018

Interpretation of solution scattering data from lipid nanodiscs

The structural information contained in solution scattering data from empty lipid nanodiscs is examined in the context of a multi-component geometric model. X-ray scattering data were collected on nanodiscs of different compositions at scattering vector magnitudes up to 2.0 Å −1 . Through the calculation of the partial form factor for each of the nanodisc components before the isotropic average, structural parameters in the model were correlated to the features observed in the X-ray scattering data and to the corresponding distance distribution function. It is shown that, in general, the features at ∼0.3–0.6 Å −1 in the scattering data correlate to the bilayer structure. The data also support the argument that the elliptical shape of nanodiscs found in model fitting is physical, rather than an artefact due to the nanodisc size distribution. The lipid chain packing peak at ∼1.5 Å −1 is visible in the data and reflects the lipid bilayer phase transition. The shape change in the distance distribution function across the phase transition suggests that the nanodiscs are more circular in the fluid phase. The implication of these findings for model fitting of empty and protein-loaded nanodiscs is discussed.

36 MATERIALS SCIENCE↗
NASA NTRS1972

A method for direct numerical integration of the Boltzmann equation

The principal difficulties in numerical solution of the Boltzmann equation are considered. The study is aimed at formulating a numerical solution in such a manner that it contains a minimum amount of excess information at the distribution function level. It is pointed out that the accurate calculation of the distribution function at each point in phase space requires a tremendous number of operations, due to the necessity of solving five-fold quadratures in the collision integral. This results in the operational memory of the digital computer being insufficient to store all the data on the distribution functions at the necessary points in phase space. An algorithm is constructed involving successive iterations of the Boltzmann equation which does not require storage of each step of the new distribution function.

Cheremisin, F. G.↗
DOE OSTI2026

Extremized nonlinear and linearized responses in soft metamaterials enabled by gradient-based design and grayscale digital light processing

In this study, we develop a gradient-based design approach that exploits grayscale digital light processing (DLP) 3D printing for extremizing the nonlinear and linearized response of soft metamaterials — materials that harness engineered geometric instabilities to undergo large and programmable changes in configuration. Grayscale DLP approaches modulate local mechanical properties at the pixel scale by tuning the light intensity within a single grayscale image, unlocking an exceptionally large design space. To effectively navigate this space, we develop smooth mappings between local light intensity values and global quantities of interest that characterize the behavior of soft metamaterials. Enabling these smooth mappings are robust and differentiable nonlinear finite element simulations powered by a trust region solver. A PDE-constrained optimization problem is then solved to invert these mappings and produce light intensity distributions that endow the printed part with varying stiffness and flexibility in distinctive regions. It is shown that optimizing the distribution of soft and stiff phases throughout a metamaterial structure results in markedly different buckling and self-contact configurations to drive extremized nonlinear compression and linearized vibration responses. Optimized light intensity distributions are translated to grayscale images and directly used to print soft metamaterial samples, showing remarkable agreement between the buckling and self-contact response in simulated and measured deformed configurations.

Additive manufacturing↗
DOE OSTI2019

Development of an Advanced Force Field for Water Using Variational Energy Decomposition Analysis

Given the piecewise approach to modeling intermolecular interactions for force fields, they can be difficult to parametrize since they are fit to data like total energies that only indirectly connect to their separable functional forms. Furthermore, by neglecting certain types of molecular interactions such as charge penetration and charge transfer, most classical force fields must rely on, but do not always demonstrate, how cancellation of errors occurs among the remaining molecular interactions accounted for such as exchange repulsion, electrostatics, and polarization. In this work we present the first generation of the (many-body) MB-UCB force field that explicitly accounts for the decomposed molecular interactions commensurate with a variational energy decomposition analysis, including charge transfer, with force field design choices that reduce the computational expense of the MB-UCB potential while remaining accurate. We optimize parameters using only a single water molecule and water cluster data up through pentamers, with no fitting to condensed phase data, and we demonstrate that high accuracy is maintained when the force field is subsequently validated against conformational energies of larger water cluster data sets, radial distribution functions of the liquid phase, and the temperature dependence of thermodynamic and transport water properties. Finally, we conclude that MB-UCB is comparable in performance to MB-Pol but is less expensive and more transferable by eliminating the need to represent short-ranged interactions through large parameter fits to high order polynomials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

SU-F-T-366: Dosimetric Parameters Enhancement of 120-Leaf Millennium MLC Using EGSnrc and IAEA Phase-Space Data

Purpose: Recently, the multileaf collimators (MLC) have become an important part of any LINAC collimation systems because they reduce the treatment planning time and improves the conformity. Important factors that affects the MLCs collimation performance are leaves material composition and their thickness. In this study, we investigate the main dosimetric parameters of 120-leaf Millennium MLC including dose in the buildup point, physical penumbra as well as average and end leaf leakages. Effects of the leaves geometry and density on these parameters are evaluated Methods: From EGSnrc Monte Carlo code, BEAMnrc and DOSXYZnrc modules are used to evaluate the dosimetric parameters of a water phantom exposed to a Varian xi for 100cm SSD. Using IAEA phasespace data just above MLC (Z=46cm) and BEAMnrc, for the modified 120-leaf Millennium MLC a new phase space data at Z=52cm is produces. The MLC is modified both in leaf thickness and material composition. EGSgui code generates 521ICRU library for tungsten alloys. DOSXYZnrc with the new phase space evaluates the dose distribution in a water phantom of 60×60×20 cm3 with voxel size of 4×4×2 mm3. Using DOSXYZnrc dose distributions for open beam and closed beam as well as the leakages definition, end leakage, average leakage and physical penumbra are evaluated. Results: A new MLC with improved dosimetric parameters is proposed. The physical penumbra for proposed MLC is 4.7mm compared to 5.16 mm for Millennium. Average leakage in our design is reduced to 1.16% compared to 1.73% for Millennium, the end leaf leakage suggested design is also reduced to 4.86% compared to 7.26% of Millennium. Conclusion: The results show that the proposed MLC with enhanced dosimetric parameters could improve the conformity of treatment planning.

60 APPLIED LIFE SCIENCES↗