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DOE OSTI2024

RokBase Core Facility Data Collection

The RokBase Core Facility Data Collection v1.0 is an aggregation of information on the locations and collections of geologic core facilities in the United States. It contains two spatial files, their corresponding attribute tables within a catalog, and an interactive web map and dashboard. It is intended to be used for research and comparison purposes, see full disclaimer and credits. Please contact NETL if revisions / corrections can be made to improve this dataset.

core facility location↗

DOE OSTI2020

Carbon Fiber and Syntactic Foam Hybrid Materials via Core–Shell Material Extrusion Additive Manufacturing

Abstract Biological materials often employ hybrid architectures, such as the core–shell (C–S) motif present in porcupine quills and plant stems, to achieve unique specific properties and performance. Drawing inspiration from these natural materials, a new method to fabricate lightweight and stiff C–S architected filaments is reported. Specifically, a C–S printhead conducive to printing highly loaded fiber‐filled inks, as well as a new low‐density syntactic foam ink, are utilized to 3D‐print C–S architectures consisting of a syntactic epoxy foam core surrounded by a stiff carbon fiber‐reinforced epoxy composite shell. Effective printing of test specimens and structures with controlled geometry, composition, and architecture is demonstrated. The new foam ink exhibits density as low as 0.68 g cm −3 and C–S structures exhibit up to 25% higher specific flexural stiffness ( E 1/3 /ρ) than either constituent alone. Finally, a new mechanical model is presented to predict this performance improvement while accounting for potential eccentricity of the core.

Pack, Robert C.↗

DOE OSTI2015

Oxide‐Supported IrNiO x Core–Shell Particles as Efficient, Cost‐Effective, and Stable Catalysts for Electrochemical Water Splitting

Abstract Active and highly stable oxide‐supported IrNiO x core–shell catalysts for electrochemical water splitting are presented. IrNi x @IrO x nanoparticles supported on high‐surface‐area mesoporous antimony‐doped tin oxide (IrNiO x /Meso‐ATO) were synthesized from bimetallic IrNi x precursor alloys (PA‐IrNi x /Meso‐ATO) using electrochemical Ni leaching and concomitant Ir oxidation. Special emphasis was placed on Ni/NiO surface segregation under thermal treatment of the PA‐IrNi x /Meso‐ATO as well as on the surface chemical state of the particle/oxide support interface. Combining a wide array of characterization methods, we uncovered the detrimental effect of segregated NiO phases on the water splitting activity of core–shell particles. The core–shell IrNiO x /Meso‐ATO catalyst displayed high water‐splitting activity and unprecedented stability in acidic electrolyte providing substantial progress in the development of PEM electrolyzer anode catalysts with drastically reduced Ir loading and significantly enhanced durability.

Nong, Hong Nhan↗

DOE OSTI2023

Appealing sheath‐core spun high‐performance composite carbon molecular sieve membranes

Abstract Carbon molecular sieve (CMS) membranes are attractive candidates to meet requirements for challenging gas separations. The added ability to maintain such intrinsic properties in an asymmetric morphology with a structure that we term a “Pseudo Wheel+Hub & Spoke” asymmetric form offers new opportunities. For CMS membrane, specifically, the structure provides both selective layer support and low flow resistance even for high feed pressures and fluxes in CO 2 removal from natural gas. This capability is unavailable to even rigid glassy polymers due to the much higher modulus of CMS materials. Combining precursor asymmetric hollow fiber formation and optimized pyrolysis creates a defect free CMS proof‐of‐concept membrane for this application. Facile formation of the sheath‐core spun precursor with a 6FDA‐DAM sheath and Matrimid® core also avoids the need to seal defects before or after the carbonization of the precursors. The composite CMS membrane shows CO 2 /CH 4 (50 : 50) mixed gas feed with an attractive CO 2 /CH 4 selectivity of 64.3 and CO 2 permeance of 232 GPU at 35 °C. A key additional benefit of the approach is reduction in use of the more costly high performance 6FDA‐DAM in a composite sheath‐core CMS membrane with the “Pseudo Wheel+Hub & Spoke” structure.

Cao, Yuhe↗

DOE OSTI2015

Oxide‐Supported IrNiO x Core–Shell Particles as Efficient, Cost‐Effective, and Stable Catalysts for Electrochemical Water Splitting

Nong, Hong Nhan↗

DOE OSTI2023

Appealing sheath-core spun high-performance composite carbon molecular sieve membranes

Carbon molecular sieve (CMS) membranes are attractive candidates to meet requirements for challenging gas separations. The added ability to maintain such intrinsic properties in an asymmetric morphology with a structure that we term a “Pseudo Wheel+Hub & Spoke” asymmetric form offers new opportunities. For CMS membrane, specifically, the structure provides both selective layer support and low flow resistance even for high feed pressures and fluxes in CO 2 removal from natural gas. Further, this capability is unavailable to even rigid glassy polymers due to the much higher modulus of CMS materials. Combining precursor asymmetric hollow fiber formation and optimized pyrolysis creates a defect free CMS proof-of-concept membrane for this application. Facile formation of the sheath-core spun precursor with a 6FDA-DAM sheath and Matrimid® core also avoids the need to seal defects before or after the carbonization of the precursors. The composite CMS membrane shows CO 2 /CH 4 (50 : 50) mixed gas feed with an attractive CO 2 /CH 4 selectivity of 64.3 and CO 2 permeance of 232 GPU at 35 °C. A key additional benefit of the approach is reduction in use of the more costly high performance 6FDA-DAM in a composite sheath-core CMS membrane with the “Pseudo Wheel+Hub & Spoke” structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Challenges and Opportunities of Fe-based Core-Shell Catalysts for Fischer-Tropsch Synthesis

Here, Fe-based catalysts are an active, selective, and low-cost option for tuning Fischer-Tropsch synthesis (FTS) selectivity toward desirable light olefins. By encapsulating Fe within ZSM-5, the resultant core-shell catalysts have the potential to control the product distribution via secondary reactions that occur over the acid sites of the zeolite shell. In this paper, Fe is encapsulated within ZSM-5 via the seed-directed growth technique and characterized with a suite of analytical techniques including Mössbauer spectroscopy and X-ray absorption fine structure (XAFS). Characterization of the core-shell catalysts indicates that some of the Fe-based active phase is destabilized during seed-directed growth, demonstrating the challenges associated with encapsulating an Fe-based active phase within zeolites. However, comparing FTS performance of the core-shell catalyst with the Fe-based control synthesized via incipient wetness impregnation demonstrates improved selectivity toward the desired C 2 -C 4 olefins and C 5+ hydrocarbons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Performance analysis of distributed symmetric sparse matrix vector multiplication algorithm for multi-core architectures

In this article, sparse matrix vector multiply (SpMVM) is an important kernel that frequently arises in high performance computing applications. Due to its low arithmetic intensity, several approaches have been proposed in literature to improve its scalability and efficiency in large scale computations. In this paper, our target systems are high end multi-core architectures and we use messaging passing interface + open multiprocessing hybrid programming model for parallelism. We analyze the performance of recently proposed implementation of the distributed symmetric SpMVM, originally developed for large sparse symmetric matrices arising in ab initio nuclear structure calculations. We also study important features of this implementation and compare with previously reported implementations that do not exploit underlying symmetry. Our SpMVM implementations leverage the hybrid paradigm to efficiently overlap expensive communications with computations. Our main comparison criterion is the "CPU core hours" metric, which is the main measure of resource usage on supercomputers. We analyze the effects of topology-aware mapping heuristic using simplified network load model. Furthermore, we have tested the different SpMVM implementations on two large clusters with 3D Torus and Dragonfly topology. Our results show that the distributed SpMVM implementation that exploits matrix symmetry and hides communication yields the best value for the "CPU core hours" metric and significantly reduces data movement overheads.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Epitaxial Growth of 2D Core‐Crown SnS 2 /SnSe 2 Heterostructure Through Interfacial Modification with Polyvinylpyrrolidone

Abstract Developing generalized strategies for controlled synthesis of 2D heterostructures remains a significant challenge because the existing approaches often suffer from poor reproducibility and scalability. In this study, a solution synthesis approach for epitaxial core‐crown heterostructures with controlled band alignment, that overcomes these challenges is reported. Polyvinylpyrrolidone (PVP) is used as a structure‐directing agent to reduce lattice mismatch between SnS 2 and SnSe 2 (10‐10) surfaces and direct epitaxial growth of SnSe 2 crown on SnS 2 seed. Additionally, PVP adsorption to the basal plane prevents van der Waals stacking and stabilizes 2D heterostructures during synthesis. Driven by interfacial thermodynamics, the formation of the core‐crown heterostructure is highly reproducible and the size of the 2D heterostructure and relative areas of the core and the crown can be precisely controlled in a two‐step process by varying synthesis times for the seed and the crown. The identified growth pathway for 2D heterostructures can be generalized to other combinations of van der Waals materials to provide a platform for synthesizing micron‐size epitaxial heterostructures with a desired electronic structure for catalysis and microelectronics.

Liu, Lili [Physical and Computational Sciences Dir↗

DOE OSTI2021

Late-time dark matter oscillations and the core-cusp problem

The core-cusp problem persists as an unresolved tension between the pre- dictions of ΛCDM cosmology and observations of dark matter (DM) profiles in dwarf spheroidal and other galaxies. We present a novel scenario for converting cusps into cores through reactivation of DM annihilation in galaxies at late times. This can happen in asymmetric DM models when there is a very small DM-number violating mass term that causes oscillations between DM and its antiparticle. Using analytic methods as well as gravitational N-body simulations, we show that this mechanism can robustly eliminate cusps from galactic DM profiles for light fermionic DM of mass $m_χ$ ~ (0.1 – 1) GeV and a lighter mediator into which the DM can annihilate. We identify regions of parameter space where annihilation of DM particles is more efficient than elastic scattering at reducing the inner density of the DM profile. Dark matter annihilation is therefore a qualitatively distinct alternative to the mechanism of elastic self-interacting dark matter for addressing the cusp-core problem.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

Historical Pollution and Source Contributions of PAHs in Sediment Cores from the Middle Reach of Huai River, China

To investigate the spatial and historical distributions, and source contributions of polycyclic aromatic hydrocarbon (PAHs) from the middle reach of Huai River, 15 surface sediments and two sediment cores were analyzed. The Σ{sub 16} PAHs levels in surface sediments varied from 533.15 to 1422.83 ng/g dw, and from 413.27 to 43951.56 ng/g dw in individual sediment layer of sediment cores. The temporal trends of PAHs in sediment cores are the good indicators of the anthropogenic emissions over the last 60 years. The stable carbon isotope ratios of PAHs indicate the primary PAHs sources were the combustion of wood and coal during 1950s–1970s, and automobile exhausts and the coal combustion emissions in recent decades.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

Accessible or Inaccessible? Diagnostic Efficacy of CT-Guided Core Biopsies of Head and Neck Masses

PurposeTissue sampling of lesions in the head and neck is challenging due to complex regional anatomy and sometimes necessitates open surgical biopsy. However, many patients are poor surgical candidates due to comorbidity. Thus, we evaluated the use of CT guidance for establishing histopathological diagnosis of head and neck masses.MethodsAll consecutive patients (n = 22) who underwent CT-guided core biopsy of head or neck masses between April 2009 and August 2012 were retrospectively reviewed using the departmental CT interventional procedures database. The indication for each biopsy performed was to establish or exclude a diagnosis of neoplasia in patients with suspicious head or neck lesions found on clinical examination or imaging studies. Patients received conscious sedation and 18 G, semiautomated core needle biopsies were performed by experienced neuroradiologists using 16-slice multidetector row CT imaging guidance (Somatom Definition Siemens Medical Solutions, Germany). Histopathology results of each biopsy were analysed.ResultsSixteen of 22 biopsies that were performed (73 %) yielded a pathological diagnosis. Anatomic locations biopsied included: masticator (n = 7), parapharyngeal (n = 3), parotid (n = 3), carotid (n = 3), perivertebral (n = 3), pharyngeal (n = 2), and retropharyngeal (n = 1) spaces. Six biopsies (27 %) were nondiagnostic due to inadequate tissue sampling, particularly small biopsy sample size and failure to biopsy the true sampling site due to extensive necrosis. No major complications were encountered.ConclusionsThe use of CT guidance to perform core biopsies of head and neck masses is an effective means of establishing histopathological diagnosis and reduces the need for diagnostic open surgical biopsy and general anaesthesia.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2021

Projected future daily characteristics of African precipitation based on global (CMIP5, CMIP6) and regional (CORDEX, CORDEX-CORE) climate models

In this work, we provide an assessment of future daily characteristics of African precipitation by explicitly comparing the results of large ensembles of global (CMIP5, CMIP6) and regional (CORDEX, CORE) climate models, specifically highlighting the similarities and inconsistencies between them. Results for seasonal mean precipitation are not always consistent amongst ensembles: in particular, global models tend to project a wetter future compared to regional models, especially over the Eastern Sahel, Central and East Africa. However, results for other precipitation characteristics are more consistent. In general, all ensembles project an increase in maximum precipitation intensity during the wet season over all regions and emission scenarios (except the West Sahel for CORE) and a decrease in precipitation frequency (under the Representative Concentration Pathways RCP8.5) especially over the West Sahel, the Atlas region, southern central Africa, East Africa and southern Africa. Depending on the season, the length of dry spells is projected to increase consistently by all ensembles and for most (if not all) models over southern Africa, the Ethiopian highlands and the Atlas region. Discrepancies exist between global and regional models on the projected change in precipitation characteristics over specific regions and seasons. For instance, over the Eastern Sahel in July–August most global models show an increase in precipitation frequency but regional models project a robust decrease. Global and regional models also project an opposite sign in the change of the length of dry spells. CORE results show a marked drying over the regions affected by the West Africa monsoon throughout the year, accompanied by a decrease in mean precipitation intensity between May and July that is not present in the other ensembles. This enhanced drying may be related to specific physical mechanisms that are better resolved by the higher resolution models and highlights the importance of a process-based evaluation of the mechanisms controlling precipitation over the region.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Multidrug Core–Shell Bead: A System for Bacterial Infection Treatment in Fish

This study was developed to improve the durability and bioavailability of polymer matrix containing the antibacterial agent’s bacitracin (BAC), berberine (BER) and sodium nitroprusside (SNP), an ionotropic gelation method was successfully applied to prepare alginate/chitosan core–shell beads. The structure and properties of different core–shell beads were characterized by scanning electron microscopy (SEM), zeta potential, Fourier transform infrared spectroscopy (FTIR), thermal analysis (DSC), swelling tests, bioadhesive assay, release kinetic profile and antibacterial/antibacteriostatic activity in bacterial model. The morphology of beads was investigated by SEM, display relatively spherical shape and revealed rough surface was also observed the appearance of cracks probably caused by partial collapsing of the polymer network during drying. The diameter means particle size observed was around 1.04 ± 0.13 mm, the particles showed a neutral value, around + 0.305 mV. Using UV–Vis technique was observed a high entrapment efficiency of compounds BAC, BER and SNP (> 95%) in the alginate/chitosan core–shell beads. As demonstrated, there is increase in the swelling degree in pH 6.2. The drug release profile showed a pH-dependent release kinetics. At pH 5.0 the most suitable kinetic model is Higuchi, at pH 6.2 a zero-order model is observed, while at pH 7.4 the Korsmeyer–Peppas model present a good fit. The presence of compounds on beads was confirmed using FTIR analyses, and the results indicated that there is no interaction between drugs and vehicle used in the formulation. We can consider after DSC analysis that beads containing BAC, BER and SNP are thermally more stable than separate formulations having the characteristics required for application at room temperature. The release system produced has physical characteristics that allow the storage of the drugs for long periods of time maintaining their chemical and pharmacological properties unchanged. The percentage of adhesion displayed value of 66%, that indicates the improvement in adherence time on the absorbing surfaces to improves drug bioavailability and effectiveness of compounds. In this study is displayed the additive effect between BAC, BER and SNP shown the potential application of compound combinations as an efficient, novel therapeutic tool for antibiotic-resistant bacterial infections. These results indicate that the proposed strategy improves drug bioavailability and effectiveness of compounds in the treatment of fish.

36 MATERIALS SCIENCE↗

DOE OSTI2018

On Maximal Hard-Core Thinnings of Stationary Particle Processes

The present paper studies existence and distributional uniqueness of subclasses of stationary hard-core particle systems arising as thinnings of stationary particle processes. These subclasses are defined by natural maximality criteria. We investigate two specific criteria, one related to the intensity of the hard-core particle process, the other one being a local optimality criterion on the level of realizations. In fact, the criteria are equivalent under suitable moment conditions. We show that stationary hard-core thinnings satisfying such criteria exist and are frequently distributionally unique. More precisely, distributional uniqueness holds in subcritical and barely supercritical regimes of continuum percolation. Additionally, based on the analysis of a specific example, we argue that fluctuations in grain sizes can play an important role for establishing distributional uniqueness at high intensities. Finally, we provide a family of algorithmically constructible approximations whose volume fractions are arbitrarily close to the maximum.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Numerical simulation and analysis of femtosecond pulse evolution in liquid-core photonic crystal fiber based on adaptive step-size methods

The adaptive step-size methods including conservation quantity error method (CQEM) and local error method (LEM) are described and used to investigate the femtosecond pulse evolution in liquid-core photonic crystal fibers. The efficiency and accuracy of the numerical results obtained from CQEM and LEM in frequency domain (FD) and time domain (TD) are compared and discussed under the fixed numerical parameters respectively. The numerical results represent that LEM has the higher accuracy due to the integration of nonlinear operator that is more efficient than CQEM. The femtosecond pulse evolution in liquid-core photonic crystal fiber is described and analyzed using LEM. Moreover, the influences of the peak power of pulse and length of liquid-core photonic crystal fibers on the supercontinuum generation are also obtained based on LEM-FD. This study is helpful optimizing the numerical process in ultra-short pulse evolution based on adaptive step-size methods.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Polymer large core optical splitter 1 × 2 Y for high-temperature operation

The design, fabrication and measurement of the properties of the large core 1 × 2 Y optical planar splitters for high-temperature operation are demonstrated. The splitters were designed by the beam propagation method optimized for operation wavelengths 650 nm and for assembling with optical fibre having core diameter 600 µm and cladding 630 µm. The splitters consisted of optical glue core and cladding layers made of Cyclo Olefin Polymer. The applied materials allowed for higher operating temperatures (up to 120 °C) than standard splitters made of acrylate plastic (up to 80 °C). The splitters show optical losses lower than 4.0 dB at 532 nm/650 nm, 2.6 dB at 850 nm, 3.4 dB at 1300 nm and 5.1 dB at 1550 nm at room temperature. The optical losses measured in the thermal shock test chamber at temperatures up to 120 °C showed that the best sample had losses lower than 4.2 dB at 850/1300 nm, 4.6 dB at 532 nm and 7.6 dB at 650 nm. Such splitters would be very useful in places with elevated temperatures, for instance in engine parts where the expected temperature can reach as high as 120 °C.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

A comparative look at structural variation among RC–LH1 ‘Core’ complexes present in anoxygenic phototrophic bacteria

All purple photosynthetic bacteria contain RC–LH1 ‘Core’ complexes. The structure of this complex from Rhodobacter sphaeroides, Rhodopseudomonas palustris and Thermochromatium tepidum has been solved using X-ray crystallography. Recently, the application of single particle cryo-EM has revolutionised structural biology and the structure of the RC–LH1 ‘Core’ complex from Blastochloris viridis has been solved using this technique, as well as the complex from the non-purple Chloroflexi species, Roseiflexus castenholzii. It is apparent that these structures are variations on a theme, although with a greater degree of structural diversity within them than previously thought. Furthermore, it has recently been discovered that the only phototrophic representative from the phylum Gemmatimonadetes, Gemmatimonas phototrophica, also contains a RC–LH1 ‘Core’ complex. At present only a low-resolution EM-projection map exists but this shows that the Gemmatimonas phototrophica complex contains a double LH1 ring. This short review compares these different structures and looks at the functional significance of these variations from two main standpoints: energy transfer and quinone exchange.

59 BASIC BIOLOGICAL SCIENCES↗