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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Atomistically-informed modeling of point defect clustering and evolution in irradiated ThO 2

A cluster dynamics (CD) model has been developed to investigate the nucleation and growth of point defect clusters, i.e., interstitial prismatic loops and nanoscale and sub-nanoscale voids, in ThO 2 during irradiation by energetic particles. The model considers cluster off-stoichiometry due to the asymmetry of point defect generation on the O and Th sublattices under irradiation, as well as the point defect diffusivities and the defect binding energies to clusters. The energies were established using detailed molecular dynamics simulations considering the statistical variability of cluster configuration. A high-order adaptive time-integration has been used to solve the model. The predicted loop density and their average size is in good agreement with reported experimental observations for proton irradiated ThO 2 at 600°C. In conclusion, the model did not predict void evolution due to the sluggish kinetics of cation vacancies, explaining the absence of voids in proton irradiated ThO 2 (and other oxides) at relatively low temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1980

Structure and evolution of Uranus and Neptune

Three-layer interior models of Uranus and Neptune with central rocky cores, mantles of water, methane, and ammonia (the 'ices'), and outer envelopes primarily composed of hydrogen and helium are presented. The models incorporate a new H2O equation of state based on experimental data which is considerably 'softer' than previous H2O equations of state. Corrections for interior temperatures approximately 5000 K are included in the models, and the thermal evolution of both planets is investigated using recent heat flow measurements. It is found that the evolutionary considerations are consistent with gravitational field data in supporting models with approximately solar abundances of 'ice' and 'rock'. Evolutionary considerations indicate that initial temperatures and luminosities for Uranus and Neptune were not substantially higher than the present value. Both planets apparently have relatively small approximately 1-2 earth masses) hydrogen-helium envelopes, with Neptune's envelope smaller than Uranus'. A monotonic trend is evident among the Jovian planets: all have central rock-ice cores of approximately 15 earth masses, but with hydrogen-helium envelopes which decrease in mass from Jupiter to Saturn to Uranus to Neptune.

Hubbard, W. B.↗
DOE OSTI2024

Geochemical-hydromechanical couplings during water-serpentinized harzburgite interactions at 20° C and 30 bars

Interaction of groundwater with the serpentinized harzburgites of the upper mantle plays an important role in the geologic carbon cycle and serpentinization processes. Here, in this study, an intact serpentinized harzburgite with more than 60% lizardite from the Semail ophiolite in Oman was reacted with water at near neutral pH and low PCO 2 to observe its dissolution behavior and reaction path within the CaO-MgO-SiO 2 -CO 2 -H 2 O system at 20 °C and 30 bars. In the experiment, mass (i.e. H 2 O, ions) transfer is by diffusion and the selected temperature and pressure conditions mimic water-rock interactions at the shallow portions of most ultramafic rock hosted aquifers. Equilibrium activity-activity diagrams and thermodynamic data were used to compare the experimentally determined reaction path with the theoretical stability boundaries for minerals involved to investigate the evolution of bulk chemical composition, mineralogy, and water composition. The experiments demonstrated that (i) the water-rock interactions increased the pH of the aqueous phase from 5.9 to 7.5 over a period of 18 weeks; (ii) the dissolution of lizardite, orthopyroxene (enstatite), and clinopyroxene (diopside and augite) increased the concentration of Mg, Ca, and Si in the aqueous phase; (iii) the dissolution was incongruent with respect to Mg and Si, favoring Si release at pH > 6 due to (a) breaking of more reactive cation‑oxygen bonds that is consistent with the stoichiometry of magnesium for proton exchange reaction which favors a surface that is enriched in Mg at basic conditions, and (b) preferential dissolution of clinopyroxene Mg 1.30 Ca 0.52 Fe 0.06 Si 2 O 6 ; (iv) the aqueous phase was undersaturated with respect to carbonate (e.g. calcite, magnesite, and hydromagnesite) and hydrous (e.g. lizardite, chrysotile, brucite, and talc) minerals; (v) the bulk chemical composition and mineralogy of the intact serpentinized harzburgite matrix did not change; (vi) the thermodynamic data can successfully predict water-intact serpentinized harzburgite behavior if the water chemical composition can be constrained; and (vii) no detectable macroscopic form of damage (e.g. microcracks forming as a result of differential stress fields due to changes in volume during chemical reaction) was observed.

Carbonation↗
DOE OSTI2024

A reactive electrochemomechanical theory for growth and remodeling of polyelectrolyte hydrogels and application to dynamic polymerization of $\text{DNA}$ hydrogels

Here this study develops a framework for growth and remodeling of active polyelectrolyte hydrogels that accounts for effects of compositional changes on the mechanical response. By developing a reactive electrochemomechanical theory, thermodynamical constraints upon reactive and remodeling processes are elucidated within a general framework that allows any number of chemical reactions to evolve the response of the gel and transfer mass and charge between constituents. Fully coupled, nonlinear constitutive relations are adopted for molar fluxes, allowing exploration of effects including cross-diffusion, electrophoresis, and electro-osmosis. A robust finite element implementation is developed in the open source FEBio software (febio.org) by exploiting an equivalence between electrochemomechanics and mixture theory. The implementation is verified against analytical solutions for free swelling, and a proper reduction to a prior chemomechanical theory is demonstrated for neutral gels swollen only by a solvent with no solutes. The theory and implementation are then applied to model the tunable large swelling achieved through dynamic polymerization of DNA crosslinkers seen in our recently developed experimental hydrogel system (Cangialosi et al., 2017). A novel constitutive model for reaction-driven evolution of the locking stretch λ L in a non-Gaussian mechanical free energy was developed, where the increasing concentration of DNA crosslinkers makes further swelling energetically favorable. With a single free parameter, excellent agreement was found between measured and predicted equilibrium swelling ratios. This study demonstrated the ability to extend the electrochemomechanical framework to include chemical reactions and composition-aware constitutive models, and showed that development of reactive models allows simulation of complex dynamic polymerization phenomena not treated before. The theoretical frame here can be further expanded in scope to incorporate additional non-ideal and nonlinear phenomena.

42 ENGINEERING↗
DOE OSTI2024

Comparative Study on the Photoelectrochemical Hydrogen Production from the Layout Optimization in a Unit Cell

Solar-driven water splitting is achieved by connecting photovoltaics with electrolysis. Recently, integrated approaches of the two configurations for photoelectrochemical reactions have shown great potential in a combined unit, but strategies to address further material and cell development face significant scientific challenges. Here, in this work, we present an experimental demonstration of photoelectrochemical (PEC) unit-cells with efficient separate dual compartments for oxygen evolution and hydrogen evolution reactions. The design and fabrication of cell architectures with various degrees of integration are investigated efficient and sustainable PEC processes. The effect of the nanostructured silicon (Si) photoelectrodes, including the adoption of layer architectures, surface protection layer deposition, and membrane electrode assembly is further studied to optimize the design parameters of the PEC unit-cells. This developed PEC cell with the Si photocathode achieved a photocurrent density of -4.8 mA cm –2 at -2.0 V cell and -2.87 mA cm –2 at -1.6 V cell . It clearly provides a critical milestone for unbiased solar water splitting. Practical solar to hydrogen (STH) can be directly estimated in investigating PEC performance in this unit-cell as assembled with a solar cell. It is a significantly meaningful step forward in practical solar fuel production.

08 HYDROGEN↗
DOE OSTI2023

Observing the onset of pressure-driven K-shell delocalization

The gravitational pressure in many astrophysical objects exceeds one gigabar (one billion atmospheres), creating extreme conditions where the distance between nuclei approaches the size of the K shell. This close proximity modifies these tightly bound states and, above a certain pressure, drives them into a delocalized state. Both processes substantially affect the equation of state and radiation transport and, therefore, the structure and evolution of these objects. Still, our understanding of this transition is far from satisfactory and experimental data are sparse. Here, in this work, we report on experiments that create and diagnose matter at pressures exceeding three gigabars at the National Ignition Facility where 184 laser beams imploded a beryllium shell. Bright X-ray flashes enable precision radiography and X-ray Thomson scattering that reveal both the macroscopic conditions and the microscopic states. The data show clear signs of quantum-degenerate electrons in states reaching 30 times compression, and a temperature of around two million kelvins. At the most extreme conditions, we observe strongly reduced elastic scattering, which mainly originates from K-shell electrons. We attribute this reduction to the onset of delocalization of the remaining K-shell electron. With this interpretation, the ion charge inferred from the scattering data agrees well with ab initio simulations, but it is significantly higher than widely used analytical models predict.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Evaluation of the relative importance of preheat from hohlraum x rays and a radiative shock on a low-density foam

Indirectly driven shock-tube experiments were performed on the Omega Laser Facility to evaluate the relative importance of hohlraum x ray and radiative shock preheat sources on a low-density foam. X rays emitted from the hohlraum and a subsequent shock wave are channeled into a low-density foam sample, which contains a plastic preheat-witness disk placed downstream of the foam. Simultaneous radiographic measurements of the shock speed in the foam and the expansion rate of the witness disk due to preheat allow for the observation of effects from the hohlraum's low-energy and high-energy x-ray spectrum. Here we showed, from simulations, that low-energy x rays from the hohlraum are preferentially absorbed near the ablator surface (where the hohlraum and the shock tube meet), while higher-energy x rays largely pass through the ablator and foam and are volumetrically absorbed by the witness disk. Reproducing the experimentally measured shock speed and expansion of the witness disk simultaneously, we extracted the temperature evolution of preheated foam from the simulation and evaluated the relative importance of preheat sources on a low-density foam from hohlraum x-ray radiation and radiative shock. We found that radiation from the shock front was more effective at preheating the low-density foam than the high-energy x rays from the hohlraum. This shock-tube preheat experiment is important for understanding the results of the MARBLE experiments at the National Ignition Facility because initial conditions of foam-filled MARBLE capsules are sensitive to preheat.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Successive neutron alignments in the yrast, negative-parity band of oblate-deformed Tl 199

The negative-parity band structure built on the proton h 9/2 state in 199 Tl has been established up to an excitation energy of 7 MeV and spin of (51/2) ℏ. The level scheme has been extended with the inclusion of fourteen new transitions de-exciting levels at high spin. The ΔI = 1 γ rays are found to be more prominently visible in the spectra when comparing to Δ I = 2 transitions. Rotation alignments are evident at frequencies of 0.22 and 0.30 MeV with both being attributed to the breaking of pairs of neutrons in the i 13/2 subshell. Since 199 Tl is expected to have weak oblate deformation, and lies in a transitional region where competing contributions to the spin are expected from collective rotation and the angular momentum of high-j nucleons, calculations using both the principal axis cranking (PAC) and tilted axis cranking (TAC) formalisms have been performed to understand its structure. Both the PAC and TAC calculations are found to provide a satisfactory description of the evolution of excitation energies with spin. The PAC calculations give a good account of the experimental crossing frequencies and associated spins. Furthermore, the structure of the yrast, negative-parity band in 199 Tl may be primarily understood in terms of the collective rotation of a moderately deformed oblate nucleus, along with contributions to the angular momentum from two pairs of rotation-aligned i 13/2 neutrons.

190 ≤ A ≤ 219↗
DOE OSTI2020

Combustion of Butyl acetate as an alternative additive to petroleum fuels

Blending petroleum fuels with oxygenates is a common approach to stem the depletion of crude oil while also mitigating the impact of their combustion on the environment. It has recently been considered that butyl acetate (BA, C6H12O2 , boiling point of 399K) could be a viable oxygenate additive to diesel fuel. The platform used to study combustion of commercial and synthesized BA was an isolated droplet burning with spherical symmetry. The experiments were carried out in a drop tower to minimize buoyant convection. Restricting motion by supporting droplets on 14 micrometer fibers eliminated forced convection. Precise control of the initial diameter was achieved by first deploying large droplets and letting them evaporate to the size of interest, here being between 0.3 mm to 0.8 mm. The experimental results show that commercial and the newly synthesized BA burned almost identically for the evolution of droplet and flame diameters. Droplets burned slower as the initial diameter was increased and soot formation was noted for the larger sizes studied due to a residence size effect. Burning in a buoyant convective field showed higher burn rates due to the convective effect and that the asymmetric flames became nearly spherical as diameter decreased. The study illustrates the significant value that the microgravity environment brings to evaluating performance of oxygenated fuels synthesized by new production methods.

Wang, Yujie↗
DOE OSTI2025

Modular Processing of Flare Gas for Carbon Nanoproducts

This project demonstrated the technical viability and economic promise of a modular system for converting flared natural gas into valuable carbon nanoproducts (CNPs) through catalytic chemical vapor deposition (CVD). All major project milestones were successfully completed, including reactor design and commissioning, catalyst development, process optimization, technoeconomic analysis, and application testing in concrete systems. The overarching goal was to create a scalable, field-deployable process that valorizes stranded methane by producing high-value carbon materials for use in cementitious composites. At the lab scale, the team designed and built a fluidized bed reactor optimized for use with silica fume-supported nickel catalysts synthesized via atomic layer deposition (ALD). A statistically designed sintering study enabled precise tuning of nickel nanoparticle size, identifying the influence of oxygen partial pressure, time, and temperature on catalyst morphology and performance. These insights allowed the team to target catalyst conditions that maximize carbon nanofilament growth. Subsequent CVD experiments achieved up to 31.8 wt% carbon deposition under optimized conditions, with TEM confirming the presence of nanofilament structures and sustained hydrogen evolution during reaction. Reactor upgrades and empirical fluidization studies supported the development of reliable, repeatable experimental protocols. The modular pilot-scale skid reactor was fully constructed, instrumented, and commissioned. Capable of operating at 675–800°C and pressures up to 290 psig, the system was designed for continuous operation at a carbon production rate of 1 kg/hr. Initial demonstration runs confirmed solids handling, thermal control, and system leak-tightness, although a critical reactor component (the downfeed tube) was inadvertently omitted during final assembly. This omission limited gas–solid contact and prevented meaningful carbon deposition during pilot-scale CVD runs. Nonetheless, the system operated safely under design conditions, and the root cause of performance limitations was clearly identified. Complementary work on UHPC formulations demonstrated that small additions of carbon nanoproducts, including those derived from flare gas, can significantly enhance mechanical performance while preserving workability. A comprehensive study of CNF dispersion techniques and mix design optimization led to a clear protocol for integrating these nanomaterials into concrete. Incorporation of CNPs improved flexural toughness and reduced porosity, supporting their use in high-performance infrastructure applications. A technoeconomic analysis (TEA) confirmed that this process can produce CNP-loaded catalyst material at a levelized cost below $\$$7/kg across a range of catalyst loadings and reaction yields. With estimated market values for the carbon composite product ranging from $\$$14 to over $\$$60/kg, and the ability to blend CNPs into concrete at sub-percent levels with less than 10% added cost, the system presents a compelling economic case. While additional engineering work is needed to optimize fluidization and heat transfer at scale, this project establishes a strong foundation for commercial development. The process is not only technically sound but also economically promising, representing a viable pathway for flare gas mitigation through modular carbon nanomaterial production.

03 NATURAL GAS↗
NASA NTRS1977

Numerical simulation of transition to turbulence

The purpose of the present study is the numerical simulation of transition to turbulence in a boundary layer. Starting from a three-dimensional disturbance, the evolution of the Navier-Stokes solution until breakdown is followed. Qualitative comparison with available experimental observations is carried out.

Wray, A. A.↗
NASA NTRS1984

Temporal evolution of whistler growth in a cold plasma injection experiment

The evolution of whistler mode turbulence and particle participation in a cold plasma release are studied experimentally as part of the Active Magnetospheric Particle Tracers Explorer (AMPTE) program. The investigation used a simple time dependent cold plasma density model, and an atypical ambient radiation belt was assumed. It is shown that a cold lithium injection in the AMPTE parameter range can give rise to whistler mode turbulence with significant gain to the wave amplitude in a single pass through a flux tube. Whistler mode growth results in the pitch angle diffusion of energetic electrons, which are in turn precipitated. The rate of power input into the ionosphere from these precipitating electrons is roughly estimated at 2 ergs per sq cm/s. It is found that this value of the precipitated power is large enough to continue producing a visible aurora until the injected plasma in the flux tube is lost or destroyed by magnetospheric convection or other processes.

Ganguli, G.↗
NASA NTRS1988

Testing Parabolic-Dish Concentrators

Report describes test equipment and tests at Parabolic Dish Test Site at Edwards Air Force Base in California. Site established in 1978 for testing point-focusing solar concentrators operating at temperatures above 600 degree F. Used for six years to evaluate parabolic-dish concentrators, receivers, power-conversion units, and solar/fossil-fuel hybrid units. Report describes evolution of test program at site, lists experiments conducted there in chronological order, and summarizes experimental data.

Selcuk, M. Kudret↗
NASA NTRS1988

The delineation and interpretation of the earth's gravity field

A series of fluid dynamical experiments in variable viscosity fluid have been made and are in progress to study: (1) the onset of small scale convection relative to lithosphere growth rate; (2) the influence of paired fracture zones in modulating the horizontal scale of small scale convection; (3) the influence of the mantle vertical viscosity structure on determing the mode of small scale convection; and (4) the 3-D and temporal evolution of flows beneath a high viscosity lid. These experiments extend and amplify the present experimental work that has produced small scale convection beneath a downward-moving solidification front. Rapid growth of a high viscosity lid stifles the early onset of convection such that convection only begins once the lithosphere is older than a certain minimum age. The interplay of this convection with both the structure of the lithosphere and mantle provide a fertile field of investigation into the origin of geoid, gravity, and topographic anomalies in the central Pacific. These highly correlated fields of intermediate wavelength (approximately 200 to 2000 km), but not the larger wavelengths. It is the ultimate, dynamic origin of this class of anomalies that is sought in this investigation.

Marsh, Bruce D.↗
NASA NTRS1992

Analysis of the effect of initial conditions on the initial development of a turbulent jet

The effect of the initial condition at the jet exit on the downstream evolution, particularly within the potential core length, were numerically investigated as well as with available experimental data. In order to select the most dependable computational model for the present numerical experiment, a comparative study has been performed with different turbulence models at k-epsilon level, and it was found that the k-epsilon-gammma model yields superior prediction accuracy over other conventional models. The calculated results show that the potential core length and the spreading rate the initial mixing layer are dependent on the initial length scale as well as the turbulent kinetic energy at the jet exit. Such effect of the initial length scale increases with higher initial turbulence level. An empirical parameter has been devised to collapse the calculated data of the potential core length and the spreading rate with various initial conditions onto a single curve.

Kim, Soong KI↗
NASA NTRS2001

Behavior of Three Metallic Alloys Under Combined Axial-Shear Stress at 650 C

Three materials, Inconel 718, Haynes 188, and 316 stainless steel, were tested under an axial-torsional stress state at 650 C. The objective of this study was to quantify the evolution of the material while in the viscoplastic domain. Initial and subsequent yield surfaces were experimentally determined to quantify hardening. Subsequent yield surfaces (yield surfaces taken after a preload) had a well-defined front side, in the prestrain direction, but a poorly defined back side, opposite the prestrain direction. Subsequent yield surfaces exhibited isotropic hardening by expansion of the yield surface, kinematic hardening by translation of the yield surface, and distortional hardening by flattening of the yield surface in the direction opposite to the last prestrain. An existing yield function capable of representing isotropic, kinematic, and distortional hardening was used to fit each yield surface. Four variables are used to describe each surface. These variables evolve as the material state changes and have been regressed to the yield surface data.

Colaiuta, Jason F.↗
NASA NTRS2003

Task I: A Computational Model for Short Wavelength Stall Inception and Development In Multi-Stage Compressors

A computational model is presented for simulating axial compressor stall inception and development via disturbances with length scales on the order of several (typically about three) blade pitches. The model was designed for multi-stage compressors in which stall is initiated by these short wavelength disturbances, also referred to as spikes. The inception process described is fundamentally nonlinear, in contrast to the essentially linear behavior seen in so-called modal stall inception . The model was able to capture the following experimentally observed phenomena: (1) development of rotating stall via short wavelength disturbances, (2) formation and evolution of localized short wavelength stall cells in the first stage of a mismatched compressor, (3) the switch from long to short wavelength stall inception resulting from the re-staggering of the inlet guide vane, (4) the occurrence of rotating stall inception on the negatively sloped portion of the compressor characteristic. Parametric investigations indicated that (1) short wavelength disturbances were supported by the rotor blade row, (2) the disturbance strength was attenuated within the stators, and (3) the reduction of inter-blade row gaps can suppress the growth of short wavelength disturbances. It is argued that each local component group (rotor plus neighboring stators) has its own instability point (i.e. conditions at which disturbances are sustained) for short wavelength disturbances, with the instability point for the compressor set by the most unstable component group.

Suder, Kenneth↗
NASA NTRS2024

Understanding Mercury’s Magmatic History: Geochemical Affinity, Compatibility, & Volatility Changes Due to Reduction

Mercury’s depletion in O and abundance of S substituting in as S2- has fundamental effects on the physicochemical properties of minerals and melts because O2- is the dominant rock-forming anion. These changes exert a first order effect on planetary body evolution, including the initial distribution of elements, crystallization paths, stability of phases, and mineral chemistry. Experimental and empirical data have revealed that most nominally lithophile elements become more chalcophile and/or siderophile at reducing conditions, which can be visualized through a re-interpreted Goldschmidt classification table prepared for McCubbin & Anzures’s Treatises of Geochemistry 3rd edition chapter under review. Additionally, the S bonding environment influences Mercurian phase equilibria by decreasing the stability of forsterite and anorthite while increasing the stability of enstatite, silica, and albite through re-projection of silicate ternaries.

Brendan Anthony Anzures↗