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Hybrid physics-based and machine learning tools for materials assessment

In this work, we develop novel physics-based and machine learning computational techniques to predict fundamental properties of metallic systems that affect radiation damage behavior in reactor structural materials. Oftentimes, atomistic predictions of engineering alloys simplify chemical compositions to a single element to reduce computational cost and complexity, introducing large sources of uncertainty and potentially missing important behavior. In addition, engineering alloys such as SS 316 are particularly challenging to simulate with first principles methods because of the additional degrees of freedom introduced by magnetic natures of the constituent elements, and very little data of this type exists within the literature. These novel methods aim to improve the qualitative prediction of radiation damage in engineering alloys by more accurately simulating their compositions, both by accelerating the computations and by developing novel analyses.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Inhomogeneous Enrichment of Radioactive Nuclei in the Galaxy: Deposition of Live 53 Mn, 60 Fe, 182 Hf, and 244 Pu into Deep-sea Archives. Surfing the Wave?

Abstract While modeling the galactic chemical evolution (GCE) of stable elements provides insights to the formation history of the Galaxy and the relative contributions of nucleosynthesis sites, modeling the evolution of short-lived radioisotopes (SLRs) can provide supplementary timing information on recent nucleosynthesis. To study the evolution of SLRs, we need to understand their spatial distribution. Using a three-dimensional GCE model, we investigated the evolution of four SLRs: 53 Mn, 60 Fe, 182 Hf, and 244 Pu with the aim of explaining detections of recent (within the last ≈1–20 Myr) deposition of live 53 Mn, 60 Fe, and 244 Pu of extrasolar origin into deep-sea reservoirs. We find that core-collapse supernovae are the dominant propagation mechanism of SLRs in the Galaxy. This results in the simultaneous arrival of these four SLRs on Earth, although they could have been produced in different astrophysical sites, which can explain why live extrasolar 53 Mn, 60 Fe, and 244 Pu are found within the same, or similar, layers of deep-sea sediments. We predict that 182 Hf should also be found in such sediments at similar depths.

79 ASTRONOMY AND ASTROPHYSICS↗

Extraterrestrial organic analysis.

Brief review of relevant information on the composition of stars, interstellar matter, and individual bodies of the solar system. An attempt is made to answer fundamental questions of organic cosmochemistry - namely, the nature of the organic and related molecules present in our Galaxy and solar system, the distribution of these molecules in different parts of the two systems, the mechanism of formation of these molecules, and the relation between these molecules and prebiological chemical evolution on the one hand, and terrestrial and, possibly, extraterrestrial biology, on the other. Detailed studies are made of the formation and chemical behavior of the organogenic elements in stars, interstellar matter, comets, meteorites, carbonaceous chondrites, and the terrestrial and Jovian planets.

Oro, J.↗

Modelling turbulent flame ignition and blowout

A statistical mixing model incorporating an overall rate equation to describe the fuel oxidation process was developed for studies of ignition and blowout in a combustor primary zone. This zone is treated as a partially stirred reactor whose composition is described by a statistical ensemble of equal mass fluid elements. This ensemble experiences mixing interactions, which represent the turbulent mixing process, at time intervals governed by an empirically determined mixing frequency. Each mixing interaction is computed by ramdomly selecting two different elements which are then allowed to mix completely so that they reach a mean composition depending on their thermodynamic states prior to mixing. The two elements then separate, and the chemical kinetics proceed depending on their new composition and temperature.

Radhakrishnan, K.↗

The Apollo 14 regolith - Chemistry of cores 14210/14211 and 14220 and soils 14141, 14148, and 14149

Neutron activation analysis was performed on bulk and size fractions from drive tube specimens from 39 cm and 16.5 cm depths, and soil samples taken at the Apollo 14 landing site. Chemical data were obtained for 31 major, minor, and trace elements in the KREEPy soils. The cores were homogeneous in chemical composition, containing 20% LKFM, 15% mare basalt, 6% ANT, and 59% high-K KREEP, according to the classifications of Laul and Papike (1980). The meteoritic fraction was 3-7% for both cores, while the chemical compositions of both cores and soils were similar. Differences were detected in the fractions finer than 10 microns, which were more feldspathic than the coarser samples. The similarities between the grains 1000-90 micron in diam and less than 10 micron in diam, in terms of chemical contents, indicates that the observed agglutinates were derived from fusion of the finest grained fraction. The dominant soil-forming processes were comminution and vertical mixing of the regolith.

Laul, J. C.↗

Tests of the lunar hypothesis

The concept that the Moon was fissioned from the Earth after core separation is the most readily testable hypothesis of lunar origin, since direct comparisons of lunar and terrestrial compositions can be made. Differences found in such comparisons introduce so many ad hoc adjustments to the fission hypothesis that it becomes untestable. Further constraints may be obtained from attempting to date the volatile-refractory element fractionation. The combination of chemical and isotopic problems suggests that the fission hypothesis is no longer viable, and separate terrestrial and lunar accretion from a population of fractionated precursor planetesimals provides a more reasonable explanation.

Taylor, S. R.↗

Noble gases in the Bells (C2) and Sharps (H3) chondrites

The Bells and Sharps chondrites are of uncertain classification in virtue of their mineralogical and chemical peculiarities, prompting the present elemental and isotopic measurements of the noble gases in them, together with such quantities derivable from them as cosmogenic exposure and gas retention ages, as well as primordial gas contents. The radiogenic and, above all, the cosmogenic gases link Bells to the C2 group, while Sharps is found to lie in the second largest peak of the H-chondrite distribution.

Zadnik, M. G.↗

Chronology and isotopic geochemistry of apollo 14 basalts and Skaergard Gabbro, Eastern Greenland

Work completed on Apollo 14 basalts has been published. The two dates obtained from these rocks comprised the oldest and two of the three oldest ages (4.1 and 4.3 billion years) known for lunar maria basalts; thus their ages are important in understanding the moon's earliest history. Owing to the antiquity of these rocks, two more fragments have been dated as part of a second ASEE/NASA SFF program. The new ages are 3.95 and 4.12 billion years, thus further establishing and amplifying the earlier results. This work, although perhaps more interesting for its chronologic information, was begun as a test of chemical and petrographic models. Fragments of Apollo basalt were placed into five categories, based on petrologic and chemical, especially rare-earth element, composition. Isotopic studies were begun in an attempt to determine if the five groups of basalts were related by age or initial isotopic composition (isotopic composition of lava at time of extrusion). Although a few of the representatives of the five groups have the same age and/or initial strontium-isotopic composition, within the analtytical uncertainties, most apparently are unrelated. Petrologic implications of these data will be published in an appropriate journal.

Dasch, E. J.↗

The production rate of cosmogenic 21-Ne in chondrites deduced from 81-Kr measurements

Cosmogenic Ne-21 is used widely to calculate exposure ages of stone meteorites. In order to do so, the production rate P(21) must be known. This rate, however, is dependent on the chemical composition of the meteorite as well as the mass of, and position within, the meteoroid during its exposure to the cosmic radiation. Even for a mean shielding the production rates determined from measurments of different radionuclides vary by a factor of two. A method that can be used to determine exposure ages of meteorites that avoids shielding and chemical composition corrections is the -81-Kr-Kr-method. However, for chondrites, in many cases, the direct determination of production rates for the Kr isotopes is prevented by the trapped gases and the neutron effects on bromine. Therefore, this method was applied to four eucrite falls and then their 81-Kr-83-Kr-ages were compared to their cosmogenic Ne-21 and Ar-38 concentrations. The eucrites Bouvante-le-Haut, Juvinas, Sioux County, and Stannern were chosen for these measurements because of their similar chemical composition regarding the major elements.

Schultz, L.↗

Tropospheric chemistry

The chemistry of the background troposphere, the source region, and the transition regions are discussed. The troposphere is governed by heterogeneous chemistry far more so than the stratosphere. Heterogeneous processes of interest involve scavenging of trace gases by aerosols, cloud and precipitation elements leading to aqueous phase chemical reactions and to temporary and permanent removal of material from the gas phase. Dry deposition is a major removal process for ozone, as well as for other gases of importance in tropospheric photochemistry. These processes are also discussed.

Mohnen, V. A.↗

Advanced expander test bed engine

The Advanced Expander Test Bed (AETB) is a key element in NASA's Space Chemical Engine Technology Program for development and demonstration of expander cycle oxygen/hydrogen engine and advanced component technologies applicable to space engines as well as launch vehicle upper stage engines. The AETB will be used to validate the high pressure expander cycle concept, study system interactions, and conduct studies of advanced mission focused components and new health monitoring techniques in an engine system environment. The split expander cycle AETB will operate at combustion chamber pressures up to 1200 psia with propellant flow rates equivalent to 20,000 lbf vacuum thrust.

Mitchell, J. P.↗

SIMS chemical analysis of extended impacts on the leading and trailing edges of LDEF experiment AO187-2

The Long Duration Exposure Facility (LDEF) Experiment AO187-2 consisted of 237 capture cells, 120 on the leading edge and 117 on the trailing edge. Each cell was made of polished Ge plates covered with 2.5 micron thick mylar foil at 200 microns from the Ge. Although all leading edge cells and 105 trailing edge cells had lost their plastic covers during flight, optical and electron microscope examination revealed extended impacts in bare cells from either edge that apparently were produced by high velocity projectiles while the plastic foils were still in place. Detailed optical scanning yielded 53 extended impacts on 100 bare cells from the trailing edge that were selected for SIMS chemical analysis. Lateral multi-element ion probe profiles were obtained on 40 of these impacts. Material that can be attributed to the incoming projectiles was found in all analyzed extended compact features and most seem to be associated with cosmic dust particles. However, LDEF deposits are systematically enriched in the refractory elements Al, Ca, and Ti relative to Mg and Fe when compared to IDP's collected in the stratosphere and to chondritic compositions. These differences are most likely due to elemental fractionation effects during the high velocity impact but real differences between interplanetary particles captured on LDEF and stratospheric IDP's cannot be excluded. Recently we extended our studies to cells from the leading edge and the covered cells from the trailing edge. The 12 covered cells contain 20 extended impact candidates. Ion probe analysis of 3 yielded results similar to those obtained for impacts on the bare cells from the trailing edge. Optical scanning of the bare leading edge cell also reveals many extended impacts (42 on 22 cells scanned to date), demonstrating that the cover foils remained intact at least for some time. However, SIMS analysis showed elements that can reasonably be attributed to micrometeoroids in only 2 out of 11 impacts. Eight impacts have residues dominated by Al and one dominated by Ti, indicating a preponderance of orbital debris in leading edge impacts.

Amari, S.↗

Advanced expander test bed program

The Advanced Expander Test Bed (AETB) is a key element in NASA's Space Chemical Engine Technology Program for development and demonstration of expander cycle oxygen/hydrogen engine and advanced component technologies applicable to space engines as well as launch vehicle upper stage engines. The AETB will be used to validate the high-pressure expander cycle concept, investigate system interactions, and conduct investigations of advanced mission focused components and new health monitoring techniques in an engine system environment. The split expander cycle AETB will operate at combustion chamber pressures up to 1200 psia with propellant flow rates equivalent to 20,000 lbf vacuum thrust. Contract work began 27 Apr. 1990. During 1992, a major milestone was achieved with the review of the final design of the oxidizer turbopump in Sep. 1992.

Riccardi, D. P.↗

Silicon in Mars' Core: A Prediction Based on Mars Model Using Nitrogen and Oxygen Isotopes in SNC Meteorites

Chemical and (oxygen) isotopic compositions of SNC meteorites have been used by a number of workers to infer the nature of precursor materials for the accretion of Mars. The idea that chondritic materials played a key role in the formation of Mars has been the central assumption in these works. Wanke and Dreibus have proposed a mixture of two types of chondritic materials, differing in oxygen fugacity but having CI type bulk chemical composition for the nonvolatile elements, for Mars' precursor. But a number of studies based on high pressure and temperature melting experiments do not favor a CI type bulk planet composition for Mars, as it predicts a bulk planet Fe/Si ratio much higher than that reported from the recent Pathfinder data. Oxygen forms the bulk of Mars (approximately 40% by wt.) and might provide clues to the type of materials that formed Mars. But models based on the oxygen isotopic compositions of SNC meteorites predict three different mixtures of precursor materials for Mars: 90% H + 10% CM, 85% H + 11% CV + 4% CI and 45% EH + 55% H. As each of these models has been shown to be consistent with the bulk geophysical properties (such as mean density, and moment of inertia factor) of Mars, the nature of the material that accreted to form Mars remains ambiguous.

Mohapatra, R. K.↗

Implementation of Radiation, Ablation, and Free Energy Minimization Modules for Coupled Simulations of Hypersonic Flow

A description of models and boundary conditions required for coupling radiation and ablation physics to a hypersonic flow simulation is provided. Chemical equilibrium routines for varying elemental mass fraction are required in the flow solver to integrate with the equilibrium chemistry assumption employed in the ablation models. The capability also enables an equilibrium catalytic wall boundary condition in the non-ablating case. The paper focuses on numerical implementation issues using FIRE II, Mars return, and Apollo 4 applications to provide context for discussion. Variable relaxation factors applied to the Jacobian elements of partial equilibrium relations required for convergence are defined. Challenges of strong radiation coupling in a shock capturing algorithm are addressed. Results are presented to show how the current suite of models responds to a wide variety of conditions involving coupled radiation and ablation.

Gnoffo, Peter A.↗

Climate Reanalysis: Progress and Future Prospects

Reanalysis is the process whereby an unchanging data assimilation system is used to provide a consistent reprocessing of observations, typically spanning an extended segment of the historical data record. The process relies on an underlying model to combine often-disparate observations in a physically consistent manner, enabling production of gridded data sets for a broad range of applications including the study of historical weather events, preparation of climatologies, business sector development and, more recently, climate monitoring. Over the last few decades, several generations of reanalyses of the global atmosphere have been produced by various operational and research centers, focusing more or less on the period of regular conventional and satellite observations beginning in the mid to late twentieth century. There have also been successful efforts to extend atmospheric reanalyses back to the late nineteenth and early twentieth centuries, using mostly surface observations. Much progress has resulted from (and contributed to) advancements in numerical weather prediction, especially improved models and data assimilation techniques, increased computing capacity, the availability of new observation types and efforts to recover and improve the quality of historical ones. The recent extension of forecast systems that allow integrated modeling of meteorological, oceanic, land surface, and chemical variables provide the basic elements for coupled data assimilation. This has opened the door to the development of a new generation of coupled reanalyses of the Earth system, or integrated Earth system analyses (IESA). Evidence so far suggests that this approach can improve the analysis of currently uncoupled components of the Earth system, especially at their interface, and lead to increased predictability. However, extensive analysis coupling as envisioned for IESA, while progressing, still presents significant challenges. These include model biases that can be exacerbated when coupled, component systems with different physical characteristics and different spatial and temporal scales, and component observations in different media with different spatial and temporal frequencies and different latencies. Quantification of uncertainty in reanalyses is also a critical challenge and is important for expanding their utility as a tool for climate change assessment. This talk provides a brief overview of the progress of reanalysis development during recent decades, and describes remaining challenges in the progression toward coupled Earth system reanalyses.

IES↗