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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Stressful crystal histories recorded around melt inclusions in volcanic quartz

Abstract Magma ascent and eruption are driven by a set of internally and externally generated stresses that act upon the magma. We present microstructural maps around melt inclusions in quartz crystals from six large rhyolitic eruptions using synchrotron Laue X-ray microdiffraction to quantify elastic residual strain and stress. We measure plastic strain using average diffraction peak width and lattice misorientation, highlighting dislocations and subgrain boundaries. Quartz crystals across studied magma systems preserve similar and relatively small magnitudes of elastic residual stress (mean 53–135 MPa, median 46–116 MPa) in comparison to the strength of quartz (~ 10 GPa). However, the distribution of strain in the lattice around inclusions varies between samples. We hypothesize that dislocation and twin systems may be established during compaction of crystal-rich magma, which affects the magnitude and distribution of preserved elastic strains. Given the lack of stress-free haloes around faceted inclusions, we conclude that most residual strain and stress was imparted after inclusion faceting. Fragmentation may be one of the final strain events that superimposes stresses of ~ 100 MPa across all studied crystals. Overall, volcanic quartz crystals preserve complex, overprinted deformation textures indicating that quartz crystals have prolonged deformation histories throughout storage, fragmentation, and eruption.

58 GEOSCIENCES↗
DOE OSTI2020

Assessing the thermal maturity of black shales using vitrinite reflectance: Insights from Devonian black shales in the eastern United States

Thermal maturity of source rocks indicated by vitrinite reflectance (R o ) is an important and reliable parameter to determine the petroleum potential of sedimentary basins. Originally, R o was used to characterize the degree of coalification of coals and thus works well for coal seams, but it has limitations when used to determine the thermal maturity of black shale successions. A suite of six coal-shale pairs from the Upper Devonian black shale formations in the eastern United States (New Albany Shale, Ohio Shale, Dunkirk Shale, and Rhinestreet Shale) was selected to study the applicability of R o in assessing the thermal maturity of black shale successions. The results show that vitrinite in the studied coal samples is dominated by collotelinite, whereas vitrinite in black shales occurs as small dispersed particles (~5 μm) in the mineral matrix. When comparing the size and morphology of dispersed vitrinite particles in shales and collotelinite fragments in coals, vitrinite in shales and adjacent coals should have the same origin. The measured mean random R o of vitrinite in coals ranges from 0.51–0.68%, and is 0.04–0.11% (average 0.07%) lower than that of dispersed vitrinite particles in enclosing shales. This observation contrasts with previously reported R o suppression in liptinite-rich black shales. A high standard deviation of R o measurements indicates a highly heterogeneous nature of vitrinite in black shales. Three mechanisms can be envisioned to contribute to the higher R o of dispersed vitrinite particles in black shales relative to enclosed coals. First, small vitrinite particles may become more oxidized because small particles are more frequently suspended during transport to the site of deposition and reworking of bottom sediments after deposition than large pieces of driftwood that will turn into enclosed coal lenses during burial diagenesis. Second, misidentification of zooclast (e.g., chitinozoan) fragments as vitrinite due to loss of diagnostic morphology. Third, various macerals in the vitrinite group (e.g., corpogelinite and collotelinite) may have had different original reflectance values. Based on the petrographic characteristics of vitrinite and vitrinite-like particles, caution should be applied when using the R o values of dispersed vitrinite and vitrinite-like particles in black shales as indicators of thermal maturity.

58 GEOSCIENCES↗
DOE OSTI2022

Molecular simulation of lignin-related aromatic compound permeation through gram-negative bacterial outer membranes

Lignin, an abundant aromatic heteropolymer in secondary plant cell walls, is the single largest source of renewable aromatics in the biosphere. Leveraging this resource for renewable bioproducts through targeted microbial action depends on lignin fragment uptake by microbial hosts and subsequent enzymatic action to obtain the desired product. Recent computational work has emphasized that bacterial inner membranes are permeable to many aromatic compounds expected from lignin depolymerization processes. In this study, we expand on these findings through simulations for 42 lignin-related compounds across a gram-negative bacterial outer membrane model. Unbiased simulation trajectories indicate that spontaneous crossing for the full outer membrane is relatively rare at molecular simulation timescales, primarily due to preferential membrane partitioning and slow diffusion within the lipopolysaccharide layer within the outer membrane. Membrane partitioning and permeability coefficients were determined through replica exchange umbrella sampling simulations to overcome sampling limitations. We find that the glycosylated lipopolysaccharides found in the outer membrane increase the permeation barrier to many lignin-related compounds, particularly the most hydrophobic compounds. However, the effect is relatively modest; at industrially relevant concentrations, uncharged lignin-related compounds will readily diffuse across the outer membrane without the need for specific porins. Together, our results provide insight into the permeability of the bacterial outer membrane for assessing lignin fragment uptake and the future production of renewable bioproducts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Event-by-event neutron–photon multiplicity correlations in 252Cf(sf)

Excited nuclear fragments are emitted during nuclear fission. The de-excitation of these fission fragments takes place as sequential emission of neutrons followed by photons. A correlation between neutron and photon multiplicities accompanying fission is thus expected. Fission event generators based on established statistical nuclear physics models predict a negative event-by-event correlation in neutron-photon multiplicity. A survey of published experimental results of an event-by-event covariance between the neutron - photon multiplicities emitted following the spontaneous fission of 252 Cf is presented. Analytic unfolding expressions are developed in this work to determine the bias introduced by background sources, particle misclassification, pulse pileup, and inelastic photon production. The published experimental data are re-analyzed using these unfolding techniques and are found to be in qualitative agreement with the predictions of model-based calculations. Finally, in particular, we have concluded that there exists a significant event-by-event neutron-photon emission competition following the spontaneous fission of 252 Cf.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

ECCE unpolarized TMD measurements

For this work, we performed feasibility studies for various measurements that are related to unpolarized TMD distribution and fragmentation functions for the ECCE detector proposal. The processes studied include semi-inclusive Deep inelastic scattering (SIDIS) where single hadrons (pions and kaons) were detected in addition to the scattered DIS lepton. The single hadron cross sections and multiplicities were extracted as a function of the DIS variables x and Q 2 , as well as the semi-inclusive variables z, which corresponds to the momentum fraction the detected hadron carries relative to the struck parton and P T , which corresponds to the transverse momentum of the detected hadron relative to the virtual photon. The expected statistical precision of such measurements is extrapolated to accumulated luminosities of 10 fb –1 and potential systematic uncertainties are approximated given the deviations between true and reconstructed yields. The expected uncertainties are then used to obtain the expected impact on the related TMD distribution and fragmentation functions. We find that the ECCE detector proposal fulfills the physics requirements on these channels as detailed in the EIC Yellow Report.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Simulation studies for beam commissioning at FRIB Advanced Rare Isotope Separator

The Facility for Rare Isotope Beams (FRIB) includes a powerful superconducting driver accelerator and an Advanced Rare Isotope Separator (ARIS). The ARIS collects and purifies the rare isotope fragments of interest for experiments in nuclear physics, nuclear astrophysics, fundamental symmetries, etc. ARIS consists of a vertical pre-separator and downstream horizontal separator section (C-Bend). Each section can provide a high-resolution separation alternatively. The resolution reduction due to the emittance induced by momentum compression can be avoided by isotope separation in different dispersive planes. Beam commissioning of ARIS for the first experiments was completed and demonstrated particle identification of fragments. The beam tuning in ARIS largely relies on numerical simulations since the limited space for diagnostics. Here, we report the result of the beam trajectory correction, transverse matching, and beam-based misalignment studies at ARIS.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Computational model development and validation of fuel dispersal phenomena

As the US nuclear industry is renewing efforts to extend the rod average burnup limits in existing pressurized water reactors, it becomes imperative to investigate the safety implications associated with high burnup fuel fragmentation and the potential dispersal of fragmented fuel into the reactor coolant system. Additionally, as there is a growing interest in transitioning to new nuclear fuel designs to accommodate higher fuel burnup levels, it becomes essential to conduct studies on fuel behavior during design basis accident scenarios, particularly during a postulated loss-of-coolant accident, in order to ensure the safe operation of light-water reactors. The present study develops a computational model to simulate the complex three-phase flow of the fuel dispersal phenomena that occur following a breach in the cladding, when the stream of solid fuel particles and carrier fission gas stream may interact with the surrounding liquid medium. Furthermore, the proposed framework considers the solid phase as discrete Lagrangian particles while the interpenetrating gas–liquid continuum is modeled using a Eulerian framework. The developed simulation framework is validated with experimental results performed in a separate-effect test facility by comparing predicted particle settlement locations with the experimental observations reported in the literature. Key highlights of this study include the interpretation of the high-pressure boundary conditions and the three-phase flow coupling strategy. Also discussed are the gas–liquid hydrodynamics and the behavior of particles as they are transported through the gas and liquid phases.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Theory of nuclear fission

Atomic nuclei are quantum many-body systems of protons and neutrons held together by strong nuclear forces. Under the proper conditions, nuclei can break into two (sometimes three) fragments which will subsequently decay by emitting particles. This phenomenon is called nuclear fission. Since different fission events may produce different fragmentations, the end-products of all fissions that occurred in a small chemical sample of matter comprise hundreds of different isotopes, including α particles, together with a large number of emitted neutrons, photons, electrons and antineutrinos. The extraordinary complexity of this process, which happens at length scales of the order of a femtometer, mostly takes less than a femtosecond but is not entirely over until all the lingering β decays have completed – which can take years – is a fascinating window into the physics of atomic nuclei. While fission may be more naturally known in the context of its technological applications, it also plays a crucial role in the synthesis of heavy elements in astrophysical environments. In both cases, simulations are needed for the many systems or energies inaccessible to experiments in the laboratory. In this context, the level of accuracy and precision required poses formidable challenges to nuclear theory. Overall, the goal of this article is to provide a comprehensive overview of the theoretical methods employed in the description of nuclear fission.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Novel Strategy To Analyze Fourier Transform Ion Cyclotron Resonance Mass Spectrometry Data of Biomass Pyrolysis Oil for Oligomeric Structure Assignment

Among the most prominent challenges for the analysis of biomass pyrolysis products is the characterization of the abundant oligomer fraction of bio-oil. This fraction is principally made up of pyrolytic lignins and dehydrated, highly modified sugar oligomers, called humins, in liquid phase. An emerging technique for analysis of this oligomer fraction is high-resolution Fourier transform-ion cyclotron resonance mass spectrometry (FT-ICR MS), which allows for accurate determination of C x H y O z formulae for detected oligomers. Additionally, using simple dehydration and fragmentation reaction schemes, similar formulae can be developed from cellulose-, hemicellulose- and lignin-derived oligomers, which are primary depolymerization products. In this paper, FT-ICR MS analysis is coupled with combinatoric dehydration and fragmentation modeling in order to match experimentally detected bio-oil oligomers with hypothetical pathways for their formation during pyrolysis. In this way, we present a novel strategy by which oligomeric structures can be proposed for bio-oils. Using this approach, it becomes possible to advance the understanding of both the molecular structures comprising the bio-oil oligomer fraction and the pathways by which these structures form during biomass pyrolysis reactions.

09 BIOMASS FUELS↗
DOE OSTI2026

Hierarchical Truncations for Many-Body Expansion Potentials

In this work, a new strategy to truncate high-order terms in the many-body expansion (MBE) is proposed. This new approach, which we call a hierarchical many-body expansion (HMBE), is based on a hierarchical partition of the system into multitier fragments and can in principle be applied to any large molecular system. Numerical tests on a series of (H 2 O) 64 structures are presented, demonstrating satisfactory relative energies between the clusters and binding energies of individual clusters compared with full-cluster calculations, with significantly fewer high-order terms computed than conventional MBE. The hierarchical truncation can be augmented by certain many-body terms for fragments at the interface between the partitions (called “Schengen terms”) to further improve accuracy. This work establishes the HMBE scheme as a promising framework to model very large systems (e.g., proteins), which are naturally built on a hierarchical structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

CpFe(CO) 2 Radical Generated from Dinuclear [CpFe(CO) 2 ] 2 and Mononuclear (Cp)(CO) 2 Fe(H): Density Functional Theory Is Accurate for One, But Not Both

Density functional theory (DFT) methods remain the most practical approach to calculating properties and reaction mechanisms of transition metal complexes. While the accuracy of DFT methods has been evaluated for some properties of mononuclear organometallic complexes there has been a general lack of evaluation for dinuclear organometallic complexes, in particular bonding changes related to reaction mechanisms. Here, this work evaluated DFT and coupled cluster methods for the accuracy of calculating the CpFe(CO) 2 radical (Fp•) generated from dinuclear [CpFe(CO) 2 ] 2 (Fp 2 ) and mononuclear [(Cp)(CO) 2 Fe(H)] (Fp-H). This transition metal radical fragment was evaluated because dinuclear complexes built with it have recently shown a variety of unique reactions but has proven challenging to accurately calculate with DFT methods. Here we show that DFT methods provide a surprising wide range of fragmentation energies for Fp 2 and lower and mid rung DFT methods as well as DLPNO–CCSD(T) perform well for this dissociation energy. The highest rung double-hybrid methods have a large range in the Fp 2 dissociation energy, and the energy greatly depends on the amount of MP2 correlation energy included. For generating Fp• from Fp-H the lower and mid rung methods that worked well for Fp 2 showed significant error. Double-hybrid methods unfortunately are only accurate for the Fe–H bond if they are very inaccurate for the Fp 2 dissociation energy. While DLPNO–CCSD(T) is not perfect, and not close to chemically accurate for the Fe–H bond, it does provide reasonable accuracy for both Fp 2 and Fp-H dissociation energies.

density functional theory↗
DOE OSTI2022

Proton Conducting Sulfonated Poly(Ionic Liquid) Block Copolymers

Herein, we report the synthesis of proton-conducting sulfonated poly(ionic liquid) block copolymers (S-PILBCPs) containing one block with sulfonic acid (sulfonated styrene, SS) and the other with an IL moiety (vinylbenzylmethylimidazolium bis(trifluoromethylsulfonyl)imide, VBMIm-TFSI) using reversible addition–fragmentation chain-transfer (RAFT) polymerization and post-polymerization modifications (i.e., functionalization, anion exchange reactions, and sulfonation). The S-PILBCPs uniquely conjoin the SS block with mobile protons (H + ) and the PIL block with mobile anions (TFSI – ), where multiple highly desired properties, including high proton conductivity (from the SS block), and high IL-philicity and oxygen solubility (from the PIL block) can exist compartmentally within a microphase separated morphology (evidenced by differential scanning calorimetry (DSC) and small-angle X-ray scattering (SAXS)). High ion conductivity of 79.7 mS/cm at a PIL block composition of 21.6 mol % was observed at 80 °C and 90% relative humidity (RH) (comparable to the benchmark Nafion ionomer). This work successfully demonstrates the design of S-PILBCPs as a new material platform and showcases its promise as an ionomer for proton exchange membrane fuel cells (PEMFCs) as they simultaneously and compartmentally combine proton conductivity and oxygen solubility. Furthermore, these benefits have recently been leveraged to achieve substantial improvement in oxygen reduction reaction (ORR) activity and subsequently fuel cell performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Chemical Imaging of Fine Mode Atmospheric Particles Collected from a Research Aircraft over Agricultural Fields

Vegetation and crops in agricultural areas are a significant source of both biogenic secondary organic aerosols and of directly emitted primary biological atmospheric particles (PBAPs) composed of plant fragments/debris, fungal spores, pollen, and bacteria among others. Seasonal crop harvesting significantly intensifies regional PBAP emissions and aerosolizes soil organic matter and dust particulates. In this paper, the atmospheric contributions and impact of PBAPs have been insufficiently investigated due to limited real-time observations and ambiguity in their detection by existing measurement techniques. We collected ambient particles on-board an instrumented Beechcraft BE76 Duchess research aircraft flying above actively harvested agriculture fields of corn and soybean crops. In this work, particle samples were analyzed using complementary chemical imaging techniques, including computer-controlled scanning electron microscopy coupled with elemental microanalysis to describe particle-type population and scanning transmission X-ray microscopy to provide quantitative metrics on particle internal heterogeneity. We show the particle-class contribution is consistent between corn and soybean harvesting across altitudes of 100–300 m AGL. The contribution of PBAPs in the size range of 0.15–1.25 μm is estimated to be 10–12% of ~39,000 analyzed particles. Determining viscosity with X-ray microanalysis has shown that the fine-mode organic particles collected are viscous/semisolid (10 2 –10 12 Pa s) while the majority of PBAP fragments are solid (>10 12 Pa s). The observation of submicrometer, solid carbonaceous fragments of biogenic origin has implications for the regional cloud condensation nuclei and ice nuclei budget. Therefore, seasonal harvesting of crops may play an important, yet unrecognized, role in regional cloud formation and climate.

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

Microscopic calculation of fission product yields with particle-number projection

Fission fragments' charge and mass distribution is an important input to applications ranging from basic science to energy production or nuclear nonproliferation. In simulations of nucleosynthesis or calculations of superheavy elements, these quantities must be computed from models, as they are needed in nuclei where no experimental information is available. Until now, standard techniques to estimate these distributions were not capable of accounting for fine-structure effects, such as the odd-even staggering of the charge distributions. In this work, we combine a fully microscopic collective model of fission dynamics with a recent extension of the particle number projection formalism to provide the highest-fidelity prediction of the primary fission fragment distributions for the neutron-induced fission of 235 U and 239 Pu. Here, we show that particle-number projection is an essential ingredient to reproduce odd-even staggering in the charge yields and benchmark the performance of various empirical probability laws that could simulate its effect. This new approach also enables for the first time the realistic determination of two-dimensional isotopic yields within nuclear density functional theory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Longitudinal and transverse spin transfer to $Λ$ and $\overline{Λ}$ hyperons in polarized $p$ + $p$ collisions at √s = 200 GeV

The longitudinal and transverse spin transfers to Λ ($\overline{Λ}$) hyperons in polarized proton-proton collisions are expected to be sensitive to the helicity and transversity distributions, respectively, of (anti)strange quarks in the proton, and to the corresponding polarized fragmentation functions. We report improved measurements of the longitudinal spin transfer coefficient, D LL , and the transverse spin transfer coefficient, D TT , to Λ and $\overline{Λ}$ in polarized proton-proton collisions at √s = 200 GeV by the STAR experiment at RHIC. The dataset includes longitudinally polarized proton-proton collisions with an integrated luminosity of 52 pb –1 , and transversely polarized proton-proton collisions with a similar integrated luminosity. Both datasets have about twice the statistics of previous results and cover a kinematic range of |η Λ ($\overline{Λ}$) | < 1.2 and transverse momentum p T , Λ($\overline{Λ}$) up to 8GeV/c. We also report the first measurements of the hyperon spin transfer coefficients D LL and D TT as a function of the fractional jet momentum z carried by the hyperon, which can provide more direct constraints on the polarized fragmentation functions

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Quasifragmentation functions in the massive Schwinger model

We introduce the concept of the quark quasifragmentation function (qFF) using an equal-time and spatially boosted form of the Collins-Soper fragmentation function where the out-meson fragment is replaced by the current asymptotic condition. We derive the qFF for a fermion in two-dimensional quantum electrodynamics (QED2) using the Kogut-Susskind Hamiltonian after a mapping onto spin qubits in a spatial lattice with open boundary conditions. This form is suitable for quantum computations. We compute the qFF by exact diagonalization of the spin Hamiltonian. The results are compared to the qFF following from the Drell-Levy-Yan result for QED2, both at strong and weak coupling, and to two-dimensional quantum chromodynamics in the lowest Fock approximation.

Fragmentation functions↗
DOE OSTI2025

Production cross sections of light and charmed mesons in 𝑒 + ⁢𝑒 − annihilation near 10.58 GeV

We report measurements of production cross sections for 𝜌 + , 𝜌 0 , 𝜔, 𝐾* + , 𝐾* 0 , 𝜙, 𝜂, 𝐾$^0_𝑆$, 𝑓 0 ⁡(980), 𝐷 + , 𝐷 0 , 𝐷$^+_𝑠$, 𝐷* + , 𝐷* 0 , and 𝐷*$^+_𝑠$ in 𝑒 + ⁢𝑒 − collisions at a center-of-mass energy near 10.58 GeV. The data were recorded by the Belle experiment, consisting of 571 fb −1 at 10.58 GeV and 74 fb −1 at 10.52 GeV. Production cross sections are extracted as a function of the fractional hadron momentum 𝑥 𝑝 . The measurements are compared to pythia Monte Carlo generator predictions with various fragmentation settings, including those that have increased fragmentation into vector mesons over pseudoscalar mesons. The cross sections measured for light hadrons are consistent with no additional increase of vector over pseudoscalar mesons. The charmed-meson cross sections are compared to earlier measurements—when available—including older Belle results, which they supersede. They are in agreement before application of an improved initial-state radiation correction procedure that causes slight changes in their 𝑥 𝑝 shapes.

fragmentation functions↗
DOE OSTI2022

Landscape connectivity for the invisibles

Because of land use changes, a worldwide decrease in biodiversity is underway, mostly driven by habitat degradation and fragmentation. Increasing landscape connectivity (i.e. the degree to which the landscape facilitates movement between habitat patches) has been proposed as a key landscape-level strategy to counterbalance the negative effects of habitat fragmentation. A robust theoretical and methodological framework has been developed for the concept of connectivity, and an increasing body of empirical evidence supports the relevance of connectivity for biodiversity. However, the framework was built ignoring species that represent the dominant proportion of biodiversity on earth: microorganisms. The extent to which the existing conceptual and methodological frameworks on connectivity can be applied to microorganisms remain unknown. We reviewed existing evidence and analyzed methods to test the influence of connectivity on microorganisms. We included all types of microorganisms, from symbiotic to pathogenic and free-living microorganisms, across all ecosystems. We describe the effect of connectivity on microorganism populations and communities, and identify the limitations and large gaps in current knowledge. Microorganisms can differ from macroorganisms in their response to connectivity due to short (distance less than a meter) dispersal distance of some groups, longer time lag of microorganisms response (possibly accompanied by evolutionary processes) and host association. The latter relies on tight interactions and feedback effects that drive microbial-landscape relationships and lead to possible coadaptation processes. Incorporating the connectivity concept in microbial community assembly rules to preserve the diversity of microbial communities and the ecosystem services they provide could be a crucial step forward in the face of pressing global changes.

60 APPLIED LIFE SCIENCES↗