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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 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Data-driven predictions of complex organic mixture permeation in polymer membranes

Membrane-based organic solvent separations are rapidly emerging as a promising class of technologies for enhancing the energy efficiency of existing separation and purification systems. Polymeric membranes have shown promise in the fractionation or splitting of complex mixtures of organic molecules such as crude oil. Determining the separation performance of a polymer membrane when challenged with a complex mixture has thus far occurred in an ad hoc manner, and methods to predict the performance based on mixture composition and polymer chemistry are unavailable. Here, we combine physics-informed machine learning algorithms (ML) and mass transport simulations to create an integrated predictive model for the separation of complex mixtures containing up to 400 components via any arbitrary linear polymer membrane. We experimentally demonstrate the effectiveness of the model by predicting the separation of two crude oils within 6-7% of the measurements. Integration of ML predictors of diffusion and sorption properties of molecules with transport simulators enables for the rapid screening of polymer membranes prior to physical experimentation for the separation of complex liquid mixtures.

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

Random electric field instabilities of relaxor ferroelectrics

Relaxor ferroelectrics are complex oxide materials which are rather unique to study the effects of compositional disorder on phase transitions. Here, we study the effects of quenched cubic random electric fields on the lattice instabilities that lead to a ferroelectric transition and show that, within a microscopic model and a statistical mechanical solution, even weak compositional disorder can prohibit the development of long-range order and that a random field state with anisotropic and power-law correlations of polarization emerges from the combined effect of their characteristic dipole forces and their inherent charge disorder. As a result, we compare and reproduce several key experimental observations in the well-studied relaxor PbMg 1/3 Nb 2/3 O 3 –PbTiO 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2019

From T b 3 N i 2 to T b 3 CoNi : The interplay between chemistry, structure, and magnetism

Formation, crystal structure, and macroscopic and microscopic magnetism of the binary Tb 3 Ni 2 and derivative pseudobinary Tb 3 Co x Ni 2-x phases have been investigated using an array of experimental methods. While Tb 3 Ni 2 crystallizes in the monoclinic Dy 3 Ni 2 structure type (mS20, C2/m), the substitution of Co for Ni results in a structural transition into the rhombohedral Er 3 Ni 2 type (hR45, R$\overline{3}$h) at x(Co) ≈ 0.34 and beyond in the Tb 3 Co x Ni 2-x system. In both the monoclinic and rhombohedral phases, the addition of Co leads to an anisotropic change of lattice parameters and unexpected reduction of the cell volume. Measurements of bulk properties reveal that these compounds order ferrimagnetically or ferromagnetically at about 100 K. Complex noncollinear ferromagnetic ordering in the Tb sublattices is weakly dependent on composition. Lastly, for x > 0.34 the long-range magnetic ordering leads to a strong anisotropic magnetostriction accompanied by a symmetry reduction from rhombohedral to triclinic.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Bulk and Surface Aqueous Speciation of Calcite: Implications for Low-Salinity Waterflooding of Carbonate Reservoirs

Low-salinity waterflooding (LSW) is ineffective when reservoir rock is strongly water-wet or when crude oil is not asphaltenic. Success of LSW relies heavily on the ability of injected brine to alter surface chemistry of reservoir crude-oil brine/rock (COBR) interfaces. Implementation of LSW in carbonate reservoirs is especially challenging because of high reservoir-brine salinity and, more importantly, because of high reactivity of the rock minerals. Both features complicate understanding of the COBR surface chemistries pertinent to successful LSW. Here, we tackle the complex physicochemical processes in chemically active carbonates flooded with diluted brine that is saturated with atmospheric carbon dioxide (CO 2 ) and possibly supplemented with additional ionic species, such as sulfates or phosphates. When waterflooding carbonate reservoirs, rock equilibrates with the injected brine over short distances. Injected-brine ion speciation is shifted substantially in the presence of reactive carbonate rock. Our new calculations demonstrate that rock-equilibrated aqueous pH is slightly alkaline quite independent of injected-brine pH. We establish, for the first time, that CO 2 content of a carbonate reservoir, originating from CO 2 -rich crude oil and gas, plays a dominant role in setting aqueous pH and rock-surface speciation. A simple ion-complexing model predicts the calcite-surface charge as a function of composition of reservoir brine. The surface charge of calcite may be positive or negative, depending on speciation of reservoir brine in contact with the calcite. There is no single point of zero charge; all dissolved aqueous species are charge determining. Rock-equilibrated aqueous composition controls the calcite-surface ion-exchange behavior, not the injected-brine composition. At high ionic strength, the electrical double layer collapses and is no longer diffuse. All surface charges are located directly in the inner and outer Helmholtz planes. Our evaluation of calcite bulk and surface equilibria draws several important inferences about the proposed LSW oil-recovery mechanisms. Diffuse double-layer expansion (DLE) is impossible for brine ionic strength greater than 0.1 molar. Because of rapid rock/brine equilibration, the dissolution mechanism for releasing adhered oil is eliminated. Also, fines mobilization and concomitant oil release cannot occur because there are few loose fines and clays in a majority of carbonates. LSW cannot be a low-interfacial-tension alkaline flood because carbonate dissolution exhausts all injected base near the wellbore and lowers pH to that set by the rock and by formation CO 2 . Finally, in spite of diffuse double-layer collapse in carbonate reservoirs, surface ion-exchange oil release remains feasible, but unproved.

02 PETROLEUM↗
DOE OSTI2019

NEAMS Workbench and Bison Fuel Performance Remote Application Configuration

The mission of the US Department of Energy (DOE) Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program is to develop, apply, deploy, and support state-of-the-art predictive modeling and simulation tools for the design and analysis of current and future nuclear energy systems. This is accomplished using computing architectures that range from laptops to leadership class facilities. The NEAMS Workbench [1,2,3] initiative will facilitate the transition from conventional computer codes to high-fidelity ones by providing a common analysis environment and interface for model creation, review, execution, output review, and visualization for integrated codes. The BISON fuel performance code [4] is a finite element method (FEM)-based software being developed by multiple organizations led by the Idaho National Laboratory for the US Department of Energy Office of Nuclear Energy. BISON can simulate a variety of fuel and cladding compositions and geometries in varying dimensionalities, depending upon the problem type and complexity, including one-dimensional (1D), 1.5D, 2D axially symmetric (2D-rz), 2D radial-azimuthal (2D-rθ), or 3D models. The NEAMS Workbench allows execution of the BISON fuel performance code on local and remote compute resources. In this report, the detailed instructions of configuring the NEAMS Workbench for remote execution of the BISON fuel performance code on a portable batch system (PBS)-scheduled compute resource, as well the transfer of associated Bison files, is illustrated.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Photoconversion in Disordered Semiconductors: Spatial, Spectral, and Temporal Insights through Nonlinear Microscopy (Final Technical Report)

Conversion of solar photons to useable energy requires two processes to occur successfully in a light-harvesting material: 1) the initial photoexcited state must efficiently produce excited states that are free to move, and 2) those states must be transported to a new location where they can do useful work before any potential is lost as heat. The core focus of this project examined the spatial and energetic dynamics of these two primary events of photoconversion in solution-processed semiconducting materials. The electronic properties of these systems are complex and strongly influenced by the cumulative interaction of local morphology and composition, along with defects, interfaces, and trap sites. It is therefore important to interrogate these systems at the local level, where structural and compositional heterogeneity can be precisely correlated to variation in functionality. Utilizing ultrafast laser spectroscopy coupled together with optical microscopy, this project examined how excited states and free charges spatially and energetically evolve on length scales between 10 nanometers and 10 microns and on timescales from 50 femtoseconds to 1 nanosecond. Insights gained from measurements made on these characteristic length and time scales provided new insight into how macroscopic functionality in disordered photovoltaic materials emerges from the interplay of nanoscale and mesoscale interactions.

14 SOLAR ENERGY↗
DOE OSTI2023

Ab Initio Simulation of Structure and Properties in Ni-Based Superalloys: Haynes282 and Inconel740

The electronic structure, interatomic bonding, and mechanical properties of two supercell models of Ni-based superalloys are calculated using ab initio density functional theory methods. The alloys, Haynes282 and Inconel740, are face-centered cubic lattices with 864 atoms and eleven elements. These multi-component alloys have very complex electronic structure, bonding and partial-charge distributions depending on the composition and strength of the local bonding environment. We employ the novel concept of total bond order density (TBOD) and its partial components (PBOD) to ascertain the internal cohesion that controls the intricate balance between the propensity of metallic bonding between Ni, Cr and Co, and the strong bonds with C and Al. We find Inconel740 has slightly stronger mechanical properties than Haynes282. Both Inconel740 and Haynes282 show ductile natures based on Poisson’s ratio. Poisson’s ratio shows marginal correlation with the TBOD. Comparison with more conventional high entropy alloys with equal components are discussed.

36 MATERIALS SCIENCE↗
NASA NTRS1973

Preliminary data on the optical properties of solid ammonia and scattering parameters for ammonia cloud particles.

The infrared absorption spectrum of solid ammonia is obtained from 2 to 125 microns as a composite of the published measurements. From this, the absorption coefficient and the complex refractive index are calculated as a function of frequency by integration of the Kramers-Kroenig dispersion relations. These data are used in a Mie theory analysis to obtain the basic parameters for scattering of long wavelength radiation by solid ammonia particles; this is believed to be an important process in radiative transfer within the atmospheres of the giant planets.

Taylor, F. W.↗
NASA NTRS1979

Energy transduction in Halobacterium halobium

The properties and functions of the light-energy-transducing purple membrane of Halobacterium halobium are reviewed. Consideration is given to the protein structure and composition of the membrane and the photochemistry of the protein-retinal complex known as bacteriorhodopsin. The role of bacteriorhodpsin in establishing and maintaining an electrochemical (H(+)) gradient is examined, and interactions of this gradient with Na(+) and K(+) gradients, the light-induced transport of amino acids and the light-induced phosphorylation of ADP are considered. Bacteriorhodopsin and the respiratory chain are discussed as alternative sources of energy for the maintenance of the H(+) gradient. Advantages of the Halobacterium purple membrane system for studies of membrane energetics and the confirmation of the chemiosmotic hypothesis are also noted.

Lanyi, J. K.↗
NASA NTRS1981

Boundary-layer effects in composite laminates: Free-edge stress singularities, part 6

A rigorous mathematical model was obtained for the boundary-layer free-edge stress singularity in angleplied and crossplied fiber composite laminates. The solution was obtained using a method consisting of complex-variable stress function potentials and eigenfunction expansions. The required order of the boundary-layer stress singularity is determined by solving the transcendental characteristic equation obtained from the homogeneous solution of the partial differential equations. Numerical results obtained show that the boundary-layer stress singularity depends only upon material elastic constants and fiber orientation of the adjacent plies. For angleplied and crossplied laminates the order of the singularity is weak in general.

Wanag, S. S.↗
NASA NTRS1983

Development of a mass spectrometer system for the measurement of inert gases in meteorites

The study of the inert gases in meteorites has provided many clues as to the origin and evolution of the solar system. Particularly crucial and complex are the gases krypton and xenon. To accurately measure the isotopic compositions of these gases requires a mass spectrometer of high sensitivity and resolution. A previously unused and largely untested mass spectrometer system was brought to the point where it was ready for routine sample analyses. This involved, among other things, focusing the ion beam for optimal peak shape and sensitivity, documenting the instrument's response to a series of characteristic tests such as multplier gain checks, and interfacing the instrument to a computer to run the sample analyses. Following this testing and setting up, three iron meteorite samples were to be analyzed for argon, krypton, and xenon. The three samples were shown in prior work to possibly contain primordial heavy inert gases. Although these analyses have not yet been carried out, it is anticipated that they will be completed in the near future.

Palma, R. L.↗
NASA NTRS1985

Chemical variability and origin of agglutinitic glass

Over 600 energy dispersive X-ray analyses of pure glass in 32 large agglutinates from five different Apollo landing sites were performed, and the results are reported and discussed. Some agglutinates are found to contain remarkably homogeneous glass; these agglutinates tend to be optically homogeneous as well. Many of the more complex agglutinates contain glass domains that are relatively homogeneous but differ in composition from other domains in the same agglutinates. The variation in composition of different domains within a single agglutinate can exceed variation among average compositions of different agglutinates in a soil. The composition of individual glass domains is not generally on the line between the composition of a bulk soil and the composition of the finest size fractions of that soil. The average composition of all agglutinate domains in a soil lies close to that line and close to the composition of the finest fraction, in support of the F3 and similar models.

Basu, A.↗
NASA NTRS1986

Polymer precursors for ceramic composites

The fiber composite approach to reinforced ceramics provides the possibility of achieving ceramics with high fracture toughness relative to monolithics. Fabrication of ceramic composites, however, demands low processing temperatures to avoid fiber degradation. Formation of complex shapes further requires small diameter fibers as well as techniques for infiltrating the matrix between fibers. Polymers offer low temperature processability, control of rheology not available with ceramic powders, and should serve as precursors to matrix fibers. In recent years, a number of polysilanes and polysilezanes were investigated as potential presursors. A review of candidate polymers is presented, including recent studies of silsesquioxanes.

Hurwitz, Frances I.↗
NASA NTRS1989

An optical model description of momentum transfer in heavy ion collisions

An optical model description of momentum transfer in relativistic heavy ion collisions, based upon composite particle multiple scattering theory, is presented. The imaginary component of the complex momentum transfer, which comes from the absorptive part of the optical potential, is identified as the longitudinal momentum downshift of the projectile. Predictions of fragment momentum distribution observables are made and compared with experimental data. Use of the model as a tool for estimating collision impact parameters is discussed.

Khan, F.↗
NASA NTRS1991

Optical model description of momentum transfer in relativistic heavy ion collisions

An optical model description of momentum transfer in relativistic heavy ion collisions, based upon composite particle multiple scattering theory, is presented. The imaginary component of the complex momentum transfer, which comes from the absorptive part of the optical potential, is identified as the longitudinal momentum downshift of the projectile. Predictions of fragment momentum distribution observables are made and compared with experimental data. Use of the model as a tool for estimating collision impact parameters is discussed.

Khan, F.↗
NASA NTRS1991

A review of fatigue crack growth analyses

Stress intensity factor range, Delta K, has been shown to correlate well with fatigue crack growth rate, da/dN. A number of fatigue crack growth theories have been developed for such correlations. Often, conjectory theories of fatigue crack growth are constructed from experimental data. On the other hand, fatigue crack growth theories can also be derived rigorously with deductive logic. Four such deductive theories are reviewed: (1) that for the growth of a small crack in a very wide homogeneous plate, (2) the theory of similitude for the correlation of da/dN with Delta K, (3) a theory of crack growth in homogeneous materials in small-scale yielding, and (4) the unzipping theory of fatigue crack growth. This paper synthesizes these four theories into a logic framework useful for fatigue crack growth analysis. The deductive theories and the conjectory theories complement each other in the advances of the understanding of fatigue crack growth. The applications of logic framework to formulating an overview of fatigue crack growth behavior and to defining the complex issues of the growth of small cracks and crack growth in composites are illustrated.

Liu, H. W.↗
NASA NTRS1992

Characterization of damage modes in impacted thermoset and thermoplastic composites

Composite materials remain extremely vulnerable to out-of-plane impact loads, which may lead to severe losses in strength and stiffness. Impact induced damage is often a complex mixture of transverse cracks, delaminations and fiber failures. An experimental investigation was undertaken to quantify damage tolerance and resistance in composite materials impacted using the drop-weight method. Tests were conducted on laminates of several different carbon-fiber composite systems such as epoxies, modified epoxies, and amorphous and semicrystalline thermoplastics. In this paper, impacted composite specimens have been examined using destructive and nondestructive techniques to establish the characteristic damage states. Specifically, optical microscopy, ultrasonic and scanning electron microscopy techniques have been used to identify impact induced damage mechanisms. Damage propagation during post impact compression was also studied.

Srinivasan, K.↗