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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Conservation laws and effective hadronization models

Hadronization models based on local string-breaking dynamics are typically Markovian by construction, yet the physical ensemble of final states is shaped by global constraints that couple the entire fragmentation trajectory. Recasting hadronization as a conditioned stochastic diffusion process provides a precise mathematical resolution to this tension. In particular, this language reveals explicitly that constraints stemming from conservation laws induce non-Markovian correlations between otherwise independent fragmentation steps, and that these correlations can be absorbed exactly into a renormalization of the local dynamics through a Doob $h$-transform. We develop this formalism for a $q\bar{q}$ string in the chiral limit, where the longitudinal-transverse factorization of the Lund kernel becomes exact, enabling systematic power counting and clean ultraviolet (UV)/infrared (IR) separation. The dynamics organize naturally into a tower of effective theories distinguished by the remaining string mass, spanning a UV fixed point with scale-invariant transport coefficients, an intermediate regime where transverse phase space induces controlled running, and an IR boundary layer where non-local effects enter at leading order. The tower exhibits genuine Wilsonian structure, including $β$-functions, anomalous dimensions, and systematic matching conditions. The resulting framework achieves a clean factorization of universal microscopic fragmentation dynamics from infrared constraint effects, and opens new directions for both the theoretical analysis and practical simulation of hadronization.

Menzo, Tony [Alabama U.; Fermilab] (ORCID:00000002↗
DOE OSTI2023

Population Subdivision in the Gopher Frog (Rana capito) across the Fragmented Longleaf Pine-Wiregrass Savanna of the Southeastern USA

Delineating genetically distinct population segments of threatened species and quantifying population connectivity are important steps in developing effective conservation and management strategies aimed at preventing extinction. The gopher frog (Rana capito) is a xeric-adapted, pond-breeding species endemic to the Gulf and Atlantic coastal plains of the southeastern United States. This species has experienced extensive habitat loss and fragmentation in the formerly widespread longleaf pine-wiregrass savanna where it lives, resulting in individual abundance declines and population extinctions throughout its range. We used individual-based clustering methods along with Bayesian inference of historical migration based on almost 1500 multilocus microsatellite genotypes to examine genetic structure in this taxon. Clustering analyses identified panhandle and peninsular populations in Florida as distinct genetic clusters separated by the Aucilla River, consistent with the division between the Coastal Plain and peninsular mitochondrial lineages, respectively. Analysis of historical migration indicated an east–west population divergence event followed by immigration to the east. Together, our results indicate that the genetically distinct Coastal Plain and peninsular Florida lineages should be considered separately for conservation and management purposes.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2004

Modeling Forest Understory Fires in an Eastern Amazonian Landscape

Forest understory fires are an increasingly important cause of forest impoverishment in Ammonia, but little is known of the landscape characteristics and climatic phenomena that determine their occurrence. We developed empirical functions relating the occurrence of understory fires to landscape features near Paragominas, a 35- yr-old ranching and logging center in eastern Ammonia. An historical sequence of maps of forest understory fire was created based on field interviews With local farmers and Landsat TM images. Several landscape features that might explain spatial variations in the occurrence of understory fires were also mapped and co-registered for each of the sample dates, including: forest fragment size and shape, forest impoverishment through logging and understory fires, source of ignition (settlements and charcoal pits), roads, forest edges, and others. The spatial relationship between forest understory fire and each landscape characteristic was tested by regression analyses. Fire probability models were then developed for various combinations of landscape characteristics. The analyses were conducted separately for years of the El Nino Southern Oscillation (ENSO), which are associated with severe drought in eastern Amazonia, and non-ENS0 years. Most (91 %) of the forest area that burned during the 10-yr sequence caught fire during ENSO years, when severe drought may have increased both forest flammability and the escape of agricultural management fires. Forest understory fires were associated with forest edges, as reported in previous studies from Ammonia. But the strongest predictor of forest fire was the percentage of the forest fragment that had been previously logged or burned. Forest fragment size, distance to charcoal pits, distance to agricultural settlement, proximity to forest edge, and distance to roads were also correlated with forest understory fire. Logistic regression models using information on fragment degradation and distance to ignition sources accurately predicted the location of lss than 80% of the forest fires observed during the ENSO event of 1997- 1998. In this Amazon landscape, forest understory fire is a complex function of several variables that influence both the flammability and ignition exposure of the forest.

Alencar, A. A. C.↗
NASA NTRS1989

Lowest ionization potentials of Al2

Potential curves for the lowest two electronic states, X 2Sigma(+)g and A 2Pi(u), of Al2(+) were computed using complete active space SCF/multireference CI wave functions and large Gaussian basis sets. The lowest observable vertical ionization potential, to Al2(+) X 2Sigma(+)g, of the Al2 X 3 Pi(u) ground state is calculated to occur around 6.1 eV, in excellent agreement with the experimental range of 6.0 to 6.42 eV obtained in recent cluster ionization studies by Cox and co-workers. The second vertical ionization potential, to Al2(+) A 2Pi(u), occurs near 6.4 eV, also within the experimental range. The adiabatic IP of 5.90 eV is in good agreement with the value of 5.8 to 6.1 eV deduced by Hanley and co-workers from the difference in thresholds between collision induced dissociation processes of Al3(+). The computed IP values are somewhat larger than those deduced from branching ratios in cluster fragmentation experiments by Jarrold and co-workers. The observation of an ionization threshold below 6.42 eV is shown to be incompatible with an Al2 ground electronic state assignment of 3Sigma(-)g, but the separation between the two lowest states of Al2 is so small that it is likely that both are populated in the experiments, so that this does not provide unambiguous support for the recent theoretical assignment of the ground state as 3Pi(u).

Bauschlicher, Charles W., Jr.↗
NASA NTRS2011

The 100th Anniversary of the Fall of Nakhla: The Subdivision of BM1913,25

This year marks the 100th anniversary of the fall of Nakhla, a cumulate clinopyroxenite of martian origin that fell near Alexandria, Egypt in 1911. Multiple fragments of the meteorite were seen to fall over an area of 4.5 km in diameter. Approximately 40 stones were recovered with a combined weight of about 10 kg. Most of the larger specimens found their way to museums and meteorite collections in Cairo, Paris, Berlin, and the Smithsonian, to name a few. In 1998, the British Museum sent a 641g (BM1913,25), fully fusion crusted stone of Nakhla to the Johnson Space Center (JSC) for processing in the Antarctic Meteorite Lab in order to allocate samples to the scientific community. The stone was split in half in a dry nitrogen glove box. One half of the stone was sent back to the museum and the other half (346g) was used for sample allocations. From 1998-2001, 37 scientists requested 65 separate samples of Nakhla, including 2 thin sections This set of allocations was especially important in that all of the sample splits are from the same piece of Nakhla and it had a known history since it was acquired by the museum in 1913. With the multiple fragments of Nakhla, it is not known from what pieces the main bulk of research has been done, what variation may exist between all the pieces and to what contaminants the fragments may have been exposed, (i.e. water, solvents or cutting fluids, etc.). All of the allocations prepared at JSC were processed in a nitrogen cabinet using only stainless steel, aluminum, and Teflon tools and containers to reduce the chance of introducing any new contaminants. The focused effort to subdivide and distribute samples of Nakhla to the meteorite community resulted in enhanced under-standing of Nakhla and nakhlites in general: organic geochemistry, weathering, sulfur isotopes, radiometric age, and magmatic history. There are 13 Nakhlites that have been recovered to date: Nakhla, Layfayette, Governador Valdares, three from NW Africa, three from Yamato and four from Miller Range regions in Antarctica. The Yamato Nakhlites are paired as are the Miller Range samples.

McBridge, Kathleen M.↗
DOE OSTI2023

Elucidating Biomass-Derived Pyrolytic Lignin Structures from Demethylation Reactions through Density Functional Theory Calculations

Pyrolytic lignin is a fraction of pyrolysis oil that contains a wide range of phenolic compounds that can be used as intermediates to produce fuels and chemicals. However, the characteristics of the raw lignin structure make it difficult to establish a pyrolysis mechanism and determine pyrolytic lignin structures. Herein this study proposes dimer, trimer, and tetramer structures based on their relative thermodynamic stability for a hardwood lignin model in pyrolysis. Different configurations of oligomers were evaluated by varying the positions of the guaiacyl (G) and syringyl (S) units and the bonds βO4 and β5 in the hardwood model lignin through electronic structure calculations. The homolytic cleavage of βO4 bonds is assumed to occur and generate two free radical fragments. These can stabilize by taking hydrogen radicals that may be in solution during the intermediate liquid (pathway 1) formation before the thermal ejection. An alternative pathway (pathway 2) could occur when the radicals use intramolecular hydrogen, turning themselves into stable products. Subsequently, a demethylation reaction can take place, thus generating a methane molecule and new oligomeric lignin-derived molecules. The most probable resulting structures were studied. We used FTIR and NMR spectra of selected model compounds to evaluate our calculation approach. Thermophysical properties were calculated using group contribution methods. The results give insights into the lignin oligomer structures and how these molecules are formed. They also provide helpful information for the design of pyrolysis oil separation and upgrading equipment.

09 BIOMASS FUELS↗
NASA NTRS1972

Cosmogenic nuclides in football-sized rocks.

The activity of long- and short-lived isotopes in a series of samples from a vertical column through the center of rock 14321 was measured. Rock 14321 is a 9 kg fragmental rock whose orientation was photographically documented on the lunar surface. Also investigated was a sample from the lower portion of rock 14310, where, in order to study target effects, two different density fractions (mineral separates) were analyzed. A few nuclides in a sample from the comprehensive fines 14259 were measured. This material has been collected largely from the top centimeter of the lunar soil. The study of the deep samples of 14321 and 14310 provided values for the activity of isotopes at points where only effects produced by galactic cosmic rays are significant.

Wahlen, M.↗
NASA NTRS1977

Compositional variation in late-stage differentiates in mare lavas, as indicated by silicate melt inclusions

Questions regarding an interpretation of data from silicate melt inclusions are considered, taking into account the fragmental nature of the record, the possible effects of cooling rate on late-stage melt composition, and the crystallization of the trapped melt. New data related to 484 new analyses are provided in a separate table. Textural and mineralogical features and bulk chemical composition for an overall characterization of late-stage differentiates are discussed. A description is presented of a grouping and recognition of rock types on the basis of late-stage inclusion analyses. Attention is given to the bimodality of potassium values and the delineation of differentiation trends. It is found that many of the problems in interpretation and much of the scatter found in the composition of silicate melt inclusions in lunar samples can be attributed to the incomplete nature of the record and to crystallization after trapping.

Roedder, E.↗
NASA NTRS1988

The lowest ionization potentials of Al2

Potential curves for the lowest two electronic states (X 2 sigma g + and A 2 pi u) of Al2(+) were computed using complete active space SCF/multireference CI wave functions and large Gaussian basis sets. The lowest observable vertical ionization potential (to Al2(+) X 2 sigma g +) of the Al2 X 3 pi u ground state is calculated to occur around 6.1 eV, in excellent agreement with the experimental range of 6.0 to 6.42 eV obtained in recent cluster ionization studies by Cox and co-workers. The second vertical ionization potential (to Al2(+) A 2 pi u) occurs near 6.4 eV, also within the experimental range. The adiabatic IP of 5.90 eV is in good agreement with the value of 5.8 to 6.1 eV deduced by Hanley and co-workers from the difference in thresholds between collision induced dissociation processes of Al3(+). The computed IP values are somewhat larger than those deduced from branching ratios in cluster fragmentation experiments by Jarrold and co-workers. The observation of an ionization threshold below 6.42 eV is shown to be incompatible with an Al2 ground electronic state assignment of 3 sigma g -, but the separation between the two lowest states of Al2 is so small that it is likely that both are populated in the experiments, so that this does not provide unambiguous support for the recent theoretical assignment of the ground state as 3 pi u.

Bauschlicher, Charles W., Jr.↗
DOE OSTI2021

Advancements in modeling fuel pulverization and cladding behavior during a LOCA

During a loss of coolant accident (LOCA), there is the possibility of nuclear fuel rods to undergo a three step process known as fuel fragmentation, relocation, and dispersal (FFRD). The chance of FFRD occurring increases as the fuel burnup increases. To support the nuclear industry's desire to increase the discharge burnup of nuclear fuels in light water reactors (LWRs) it is imperative to understand the mechanisms driving the evolution of FFRD. In this work, a multiscale modeling modeling approach is used to garner insight into underlying mechanisms leading to the ne fragmentation (also known as pulverization) of nuclear fuel during a LOCA. This report includes a summary of the atomistic and phase-field studies to develop a new pulverization criterion for use in the engineering scale Bison fuel performance code. Details are also provided on cladding modeling improvements related to hydrogen/hydride embrittlement and damage, and anisotropic thermal creep. The new models are used on the existing integral and separate effects LOCA validation cases available in Bison.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Comparison of Gas Phase Fragmentation Behaviors of Nuclear Fuel Cycle Ligands in Lanthanide and Americium Metal Ligand Nitrate Clusters

Introduction (120 words): Transport of metal ions across the aqueous-organic phase boundary is an essential step in a hydrometallurgical nuclear fuel reprocessing strategy. The study of transport agents for nuclear fuel elements is imperative to guide the design of ligands that boost the separation efficiency of the recovery process from fission products. However, limited studies have been made on the chemistry of these transport agents when complexing with transuranic elements in gas-phase where all surrounding factors are essentially excluded. This work investigates the reagent ligand complexations to transuranic and other metals and their dissociations in the gas phase. Comparisons are made between 4f and 5f elements and between ligands. Methods (120 words): (N,N-diisobutylcarbamoylmethyl)phenyloctylphosphine oxide (CMPO) and N,N,N',N'-tetraoctyldiglycolamide (TODGA) have been selected to complex with metal nitrates. The actinide americium and lanthanides neodymium, samarium, and europium were investigated as part of this work. The lanthanides were selected to act as size and electron configuration analogues of the minor actinides. Metal complexes with two ligands and two nitrates ([M(NO3)2(CMPO)2]+, for example) are studied in Bruker micrOTOF-Q II mass spectrometer equipped with collision-induced dissociation capability. The comparisons of the mass spectra are made in groups of homogenous ligands and mixed TODGA-CMPO ligands clusters. Comparisons are also made based on the complexed metals (Am and lanthanides). Preliminary data (300 words): Collision-induced dissociation mass spectrometry data are collected on two ligands complexed with metal nitrates where the two ligands are homogenous, with (CMPO)2 or (TODGA)2, or heterogeneous, with (TODGA)(CMPO). Several fragmentation patterns are observed among complexes with the CMPO ligand whereas the TODGA ligand commonly dissociates intact from the complex. Most of the metal complexes exhibit similar fragmentation patterns, but there are a few notable deviations in fragmentation patterns between the Am and Ln-bearing complexes. For the [M(CMPO)2(NO3)2]+ complexes, the initial loss of nitrate in the form of nitric acid is observed in all four complexes. However, [Am(CMPO)2(NO3)2]+ exhibits an additional fragmentation not found in the lanthanide complexes. Also, a significantly different ratio of the second nitric acid loss is found in the Am complex. These deviations may indicate the different interaction behaviors between actinides and lanthanides. The [M(TODGA)2(NO3)2]+ complexes exhibit the fragmentation as the loss of one TODGA ligand as an intact form and the loss of nitrate as nitric acid. The Am complex exhibits an additional fragmentation after losing the TOGDA ligand, which is not observed among the Ln complexes. The heterogeneous [M(TODGA)(CMPO)(NO3)2]+ complexes exhibit both similarities and differences between the Am and Ln complexes. For example, the heterogenous Am complex does not exhibit the loss of an intact TODGA ligand while all three Ln complexes do. This indicates that TODGA may bind more strongly to Am than Ln. Additionally, the intensity of the loss of CMPO ligand (as partially or whole) is found to be significantly larger than that of the loss of TODGA (as partially of whole) indicating that TODGA is bound to the metal significantly stronger than CMPO. Planned computational analysis will help understand the deviation in fragmentation behaviors between americium and lanthanide metal centers, or between TODGA and CMPO ligands. Novel aspect (20 words): Gas-phase actinide and lanthanide complex formation and fragmentation provide insight into the coordination environment differences of f-element metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Understanding the Origin of Structural Diversity of DNA Double Helix

Deciphering the contribution of DNA subunits to the variability of its 3D structure represents an important step toward the elucidation of DNA functions at the atomic level. In the pursuit of that goal, our previous studies revealed that the essential conformational characteristics of the most populated “canonic” BI and AI conformational families of Watson–Crick duplexes, including the sequence dependence of their 3D structure, preexist in the local energy minima of the elemental single-chain fragments, deoxydinucleoside monophosphates (dDMPs). Those computations have uncovered important sequence-dependent regularity in the superposition of neighbor bases. The present work expands our studies to new minimal fragments of DNA with Watson–Crick nucleoside pairs that differ from canonic families in the torsion angles of the sugar-phosphate backbone (SPB). To address this objective, computations have been performed on dDMPs, cdDMPs (complementary dDMPs), and minimal fragments of SPBs of respective systems by using methods of molecular and quantum mechanics. These computations reveal that the conformations of dDMPs and cdDMPs having torsion angles of SPB corresponding to the local energy minima of separate minimal units of SPB exhibit sequence-dependent characteristics representative of canonic families. In contrast, conformations of dDMP and cdDMP with SPB torsions being far from the local minima of separate SPB units exhibit more complex sequence dependence.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Towards the development of resonantly enhanced laser-based diagnostics for molten salt reactor safeguards

The adoption of Generation IV molten salt reactors (MSRs) depends on the ability to implement compatible monitoring instrumentation to ensure adherence to nuclear safeguards. This task is nontrivial due to the high temperature, reactive, and chemically complex fuel and coolant components contained within these systems. Optical spectroscopy techniques such as laser-induced fluorescence (LIF) and laser-induced breakdown spectroscopy (LIBS) are candidates for monitoring instrumentation. They offer many advantages for continuous monitoring, including the ability to operate at a standoff and compatibility with liquid-phase analytes. We discuss the use of LIF for the detection of Nd, a common fission fragment, within a liquid matrix. Results show that for NdCl3 dissolved in water, the Nd I 492.45 nm resonant transition is detectable without the need to induce a plasma and that the fluorescence emission can be separated in the time domain from the laser scatter signal. Additionally, we present a setup and preliminary results for measurements of solid Nd and U using resonant LIBS. The results demonstrate element-selective measurement capabilities and provide the foundational data necessary to continue the development of laser-based MSR diagnostics. This work also helps address gaps in the literature regarding energy level assignments of Nd.

98 - NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL↗
DOE OSTI2021

Advancements in modeling fuel pulverization and cladding behavior during a LOCA

During a loss-of-coolant accident (LOCA), it is possible for nuclear fuel rods to undergo a three-step process known as fuel fragmentation, relocation, and dispersal (FFRD). The chance of FFRD occurring increases as the fuel burnup increases. To support the nuclear industry's desire to increase the discharge burnup of nuclear fuels in light-water reactors (LWRs), it is imperative to understand the mechanisms driving the evolution of FFRD. In this work, a multiscale modeling approach is used to garner insight into underlying mechanisms leading to the fine fragmentation (also known as pulverization) of nuclear fuel during a LOCA. This report includes a summary of the atomistic and phase-field studies to develop a new pulverization criterion for use in the engineering-scale Bison fuel performance code. Details are also provided on cladding model improvements related to hydrogen/hydride embrittlement and damage and anisotropic thermal creep. The new models are used on the existing integral and separate effects LOCA validation cases available in Bison.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1993

Fragments of ancient lunar crust: Ferroan noritic anorthosites from the descartes region of the Moon

Noritic anorthosite clasts from breccia 67016 have bulk compositions similar to that of the upper crust of the Moon and petrogenetic affinities with pristine ferroan anorthosites. Rb-Sr and Sm-Nd isotopic compositions of mineral separates from one of these clasts suggest very old (greater than or = 4.4 Ga) ages, but interpretation of these data is complicated by the multi-stage history of the clasts which involved magmatic crystallization, brecciation, subsolidus recrystallization, and sulfide metasomatism. These clasts record some of the earliest events on the Moon, including early crust formation, accretionary bombardment, and degassing of the lunar interior. Modal analyses of these clasts show they are now composed of about 70 percent plagioclase, 28 percent pyroxene, 2 percent troilite, and minor amounts of ilmenite and chromite. No metallic iron, phosphates, or other trace phases were observed. Olivine is very rare, occurring only as relicts within secondary troilite+pyroxene intergrowths which may reflect reaction of olivine with sulfurous vapors. PIXE proton microprobe analyses of the sulfides show that the metasomatism was accompanied by enrichments of Cu, Zn, Ni, Se, and Sb. The clasts have been only mildly shocked since the observed texture was established. Major and minor element mineral compositions are very homogeneous and strikingly similar to those of pristine ferroan anorthosites. Pyroxene compositions indicate equilibration temperatures of 850-900 C. Except for the sulfide and chalcophile element metasomatism, these clasts appear to be essentially monomict and probably represent a noritic member of the ferroan anorthosite suite. Their low Ni contents and Ni/Co ratios are consistent with the interpretation of these clasts as igneous rocks which have escaped mixing with meteoritic material.

Norman, M. D.↗
DOE OSTI2023

A database of ultrastable MOFs reassembled from stable fragments with machine learning models

High-throughput screening of hypothetical metal-organic framework (MOF) databases can uncover new materials, but their stability in real-world applications is often unknown. We leverage community knowledge and machine learning (ML) models to identify MOFs that are thermally stable and stable upon activation. We separate these MOFs into their building blocks and recombine them to make a new hypothetical MOF database of over 50,000 structures with orders of magnitude more (1) connectivity nets and (2) inorganic building blocks than were present in prior databases. Further, this database shows a 10-fold enrichment of ultrastable MOF structures that are stable upon activation and more than 1 standard deviation more thermally stable than the average experimentally characterized MOF. For nearly 10,000 ultrastable MOFs, we compute elastic moduli to confirm that these materials have good mechanical stability, and we report methane deliverable capacities. We identify privileged metal nodes in ultrastable MOFs that optimize gas storage and mechanical stability simultaneously.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Fragmentation cross sections of 28Si at 14.5 GeV/nucleon

We used CR39 plastic nuclear track detectors (C12H18O7) in combination with automatic track measurement techniques to determine total charge changing and partial cross sections for the production of fragments of charge ZF = 6 to ZF = 13 in collisions of 28Si beam nuclei at 14.5 GeV/nucleon in targets H, C, CR39, (C18H38O), Al, Cu, Ag, and Pb. By application of factorization rules, measured partial cross sections are separated into pure nuclear and electromagnetic components. The cross sections for electromagnetic dissociation agree with theoretical models. The results are consistent with a Z2 dependence of virtual photon spectra.

NASA Discipline Number 04-10↗
NASA NTRS2006

Investigation of Post-Flight Solid Rocket Booster Thermal Protection System

After every Shuttle mission, the Solid Rocket Boosters (SRBs) are recovered and observed for missing material. Most of the SRB is covered with a cork-based thermal protection material (MCC-l). After the most recent shuttle mission, STS-114, the forward section of the booster appeared to have been impacted during flight. The darkened fracture surfaces indicated that this might have occurred early in flight. The scope of the analysis included microscopic observations to assess the degree of heat effects and locate evidence of the impact source as well as chemical analysis of the fracture surfaces and recovered foreign material using Fourier Transform Infrared Spectroscopy and Scanning Electron Microscopy/Energy Dispersive Spectroscopy. The amount of heat effects and presence of soot products on the fracture surface indicated that the material was impacted prior to SRB re-entry into the atmosphere. Fragments of graphite fibers found on these fracture surfaces were traced to slag inside the Solid Rocket Motor (SRM) that forms during flight as the propellant is spent and is ejected throughout the descent of the SRB after separation. The direction of the impact mark matches with the likely trajectory of SRBs tumbling prior to re-entry.

Nelson, Linda A.↗