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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Graph neural networks predict energetic and mechanical properties for models of solid solution metal alloy phases

Here, we developed a PyTorch-based architecture called HydraGNN that implements graph convolutional neural networks (GCNNs) to predict the formation energy and the bulk modulus for models of solid solution alloys for various atomic crystal structures and relaxed volumes. We trained the GCNN surrogate model on a dataset for nickel–niobium (NiNb) generated by the embedded atom model (EAM) empirical interatomic potential for demonstration purposes. The dataset was generated by calculating the formation energy and the bulk modulus as a prototypical elastic property for optimized geometries starting from initial body-centered cubic (BCC), face-centered cubic (FCC), and hexagonal compact packed (HCP) crystal structures, with configurations spanning the possible compositional range for each of the three types of initial crystal structures. Numerical results show that the GCNN model effectively predicts both the formation energy and the bulk modulus as function of the optimized crystal structure, relaxed volume, and configurational entropy of the model structures for solid solution alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Energetics of CO2– in Aqueous Solution

Gas-phase and aqueous solution properties of neutral and anionic clusters of CO2 with 3, 4, and 8 explicit H2O molecules are calculated at the coupled cluster (CCSD(T)) level plus a self-consistent reaction field. Anionic clusters with the radical electron density localized on the carbon of the CO2 molecule rather than localized on the H2O molecules are more favorable energetically by 10-20 kcal/mol in the gas phase (?Hgas(298 K)) and 20-30 kcal/mol in aqueous solution (?Gaq(298 K)). The most favorable structures are those with the largest number of strong hydrogen bonds between the CO2 - and the explicit H2O molecules. Adiabatic electron affinities were calculated in the gas phase and in aqueous solution for the microsolvated anion. The adiabatic electron affinity of aqueous CO2 - is predicted to be 2.35 ± 0.08 eV and is converged with as few as 3 explicit H2O molecules plus a self-consistent reaction field. The EA of aqueous CO2 is significantly greater than the aqueous solvation free energy of the electron. The vertical attachment energies to CO2 and the vertical detachment energies from CO2 - were calculated. The solvated CO2 - anion is substantially bent to 135°, which requires 1.52 eV. The large energy required for bending in combination with the vertical detachment and attachment energies shows that substantial local solvent reorganization occurs on detachment or attachment of an electron to solvated CO2. The formation of aqueous C2O4 2- from CO2 - was also explored, and dimerization is predicted to occur.

McNeill, Ashley↗
NASA NTRS1999

Precise Clock Solutions Using Carrier Phase from GPS Receivers in the International GPS Service

As one of its activities as an Analysis Center in the International GPS Service (IGS), the Jet Propulsion Laboratory (JPL) uses data from a globally distributed network of geodetic-quality GPS receivers to estimate precise clock solutions, relative to a chosen reference, for both the GPS satellites and GPS receiver internal clocks, every day. The GPS constellation and ground network provide geometrical strength resulting in formal errors of about 100 p sec for these estimates. Some of the receivers in the global IGS network contain high quality frequency references, such as hydrogen masers. The clock solutions for such receivers are smooth at the 20-p sec level on time scales of a few minutes. There are occasional (daily to weekly) shifts at the microsec level, symptomatic of receiver resets, and 200-p sec-level discontinuities at midnight due to 1-day processing boundaries. Relative clock solutions among 22 IGS sites proposed as "fiducial" in the IGS/BIPM pilot project have been examined over a recent 4-week period. This allows a quantitative measure of receiver reset frequency as a function of site. For days and-sites without resets, the Allan deviation of the relative clock solutions is also computed for subdaily values of tau..

Zumberge, J. F.↗
DOE OSTI2018

Microstructural characterization of intermetallic phases in a solution-treated Mg–5.0Sm–0.6Zn–0.5Zr (wt%) alloy

Highlights: • Intermetallic phases in a solution-treated Mg–Sm−Zn−Zr alloy were studied using TEM. • Four types of the Zn-/Zr-containing particles were revealed. • New orientation relationships between Zn{sub 2}Zr{sub 3} and Mg matrix were found and discussed. • Intermetallic particles formed during solution can influence alloy's precipitation. - Abstract: Although Zn–Zr intermetallic phases have been frequently reported in solution-treated Mg–RE–Zn–Zr systems (RE presents rare earth), the types, crystal structures and influence on precipitation remain to be systematically investigated. In this work, the intermetallic phases formed during solution treatment in a Mg–Sm–Zn–Zr alloy were studied using transmission electron microscopy. Four types, namely the plate phase, the spindle-like phase, the nano-scale granuliform phase and the rod-like phase were revealed. Except the first one, the other three ones are Zn–Zr phase. In addition, the granuliform phase presents quadrate-shaped or lath-shaped and was identified as Zn{sub 2}Zr{sub 3}. However, these two Zn{sub 2}Zr{sub 3} phases with different shapes follow quite different orientation relationships with Mg matrix. Furthermore, three kinds of rod-like phases were observed: one across the grain boundary but only coherent with one grain, one covered by jagged Mg{sub 3}Sm precipitates and one with no surficial phase. The former twos are Zn{sub 2}Zr{sub 3} while the later one is Zn{sub 2}Zr. Finally, this work indicates that only the plate MgZn{sub 2} phase and the rod-like Zn{sub 2}Zr{sub 3} phase in the grain interior will act as heterogeneous nucleation sites for the Mg{sub 3}Sm precipitates, thus influencing the precipitation.

36 MATERIALS SCIENCE↗
NASA NTRS1974

An improved solution of the simplified two-phase plume

An exact solution of the two-phase, gas-particle, solid propellant rocket exhaust plume flowfield is presented. The good agreement between the exact solution and the experimental data proves that the accuracy of the present technique is acceptable for, at least, preliminary design calculations. A good comparison between the plume impingement effects predicted by the exact solution and those by the best computer code available has also been found for various propellant formulations and rocket sizes. This shows that the present exact solution does describe the basic characteristics of the two-phase plume. In case of a parametric analysis for obtaining an optimum design, the present exact solution will be a more convenient tool than any one of the numerical techniques especially when many parameters are involved in the optimization study. Several typical results are shown herein and their physical significance is discussed.

Wang, S. Y.↗
DOE OSTI2018

Characterization of Electrospray Ionization (ESI) Parameters on In-ESI Hydrogen/Deuterium Exchange of Carbohydrate-Metal Ion Adducts

The conformations of glycans are crucial for their biological functions. In-electrospray ionization (ESI) hydrogen/deuterium exchange-mass spectrometry (HDX-MS) is a promising technique for studying carbohydrate conformations since rapidly exchanging functional groups, e.g., hydroxyls, can be labeled on the timeframe of ESI. However, regular application of in-ESI HDX to characterize carbohydrates requires further analysis of the in-ESI HDX methodology. For instance, in this method, HDX occurs concurrently to the analyte transitioning from solution to gas-phase ions. Therefore, there is a possibility of sampling both gas-phase and solution-phase conformations of the analyte. Herein, we differentiate in-ESI HDX of metal-adducted carbohydrates from gas-phase HDX and illustrate that this method analyzes solvated species. We also systematically examine the effects of ESI parameters, including spray solvent composition, auxiliary gas flow rate, sheath gas flow rate, sample infusion rate, sample concentration, and spray voltage, and discuss their effects on in-ESI HDX. Further, we model the structural changes of a trisaccharide, melezitose, and its intramolecular and intermolecular hydrogen bonding in solvents with different compositions of methanol and water. These molecular dynamic simulations support our experimental results and illustrate how an individual ESI parameter can alter the conformations we sample by in-ESI HDX. Overall, this work illustrates how the fundamental processes of ESI alter the magnitude of HDX for carbohydrates and suggest parameters that should be considered and/or optimized prior to performing experiments with this in-ESI HDX technique.

Carbohydrate Conformation↗
DOE OSTI2021

The Patterson function as auto-hologram and graph enables the direct solution to the phase problem for coherently illuminated atomistic structures

Abstract The coherent Patterson function, derived from the coherent scattering intensities from N atoms, can be described as an auto-holographic image, i.e., the superposition of N -holographic images in which each atom serves as the source of a different reference wave, and as a mathematical graph of the unknown structure. These insights indicate that the unknown structure is significantly over-determined by the inherent information content in a Patterson function by a factor of ( N − 1)/2 (for non-degenerate structures), independent of dimensionality. However, we also show that the ability to resolve the distinct features in the Patterson function depends strongly on details of the experimental design (data range, sampling frequency, and dimensionality). This re-interpretation suggests that the coherent Patterson function provides a natural context for describing the information content in coherent scattering, reveals that there is no inherent phase problem for coherently illuminated pointwise structures, and enables the design of an algorithm which retrieves the structure directly from the Patterson function, without using error metric minimization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1996

Gravity Induced Formation of Concentration Gradients in Supersaturated Binary Solutions

Experimental and theoretical studies of the formation of solute concentration gradient in supersaturated binary solutions in a gravitational field were carried out. The formation of solute concentration gradient was associated with the gravity induced redistribution of subcritical solute clusters. The birth-death process of the new solute-rich phase domains (subcritical solute clusters) was described in terms of the time-dependent Ginzburg Landau model developed for metastable state relaxation in binary (solute + solvent) non-critical solutions in the presence of a gravitational field. A new mathematical Ansatz was developed for solution of the model equations. This Ansatz has allowed to approach for the first time the following important problems: (1) Microstructure of solute distribution inside of the subcritical solute clusters. The analytical results obtained demonstrate that solute inside of the subcritical solute clusters is heterogeneously distributed with a spatially periodic structure. (2) Macrostructure of the solute subcritical clusters distribution in a gravitational field. The subcritical solute clusters are found to be distributed heterogeneously in a gravitational field. This heterogeneity, which is due to the heterogeneous birth-death process of the subcritical solute clusters in a gravitational field, initiates a noticeable solute concentration gradient in vertical columns of supersaturated binary solutions. An analysis and comparison of theoretical results and experimental data related to the solute concentration gradient formation in a gravitational field are presented. It is also demonstrated that the critical radius of solute clusters (radius of nucleation) and induction time are gravity-dependent.

Izmailov, Alexander F.↗
DOE OSTI2019

Nonlinear phase bores in drift wave-zonal flow dynamics

A minimal model of nonlinear phase dynamics in drift waves is shown to support phase bore solutions. Coupled nonlinear equations for amplitude, phase, and zonal flow are derived for the Hasegawa-Mima system and specialized to the case of spatiotemporally constant amplitude. In that limit, phase curvature (finite second derivative of the phase with respect to the radius) alone generates propagating shear flows. The phase field evolves nonlinearly by a competition between phase steepening and dispersion. The analytical solution of the model reveals that the phase bore solutions so obtained realize the concept of a phase slip in a concrete dynamical model of drift wave dynamics. Here, the implications for phase turbulence are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Using colloidal silica as a zonal isolation material and fast path blocker in geological formations

A system for blocking fast flow paths in geological formations includes preparing a solution of colloidal silica having a nonviscous phase and a solid gel phase. The solution of colloidal silica is injected into the geological formations while the solution of colloidal silica is in the nonviscous phase. The solution of colloidal silica is directed into the fast flow paths and reaches the solid gel phase in the fast flow paths thereby blocking flow of fluid in the fast paths.

02 PETROLEUM↗