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DOE OSTI2024

How Population III Supernovae Determined the Properties of the First Galaxies

Abstract Massive Population III stars can die as energetic supernovae that enrich the early Universe with metals and determine the properties of the first galaxies. With masses of about 10 9 M ⊙ atz≳ 10, these galaxies are believed to be the ancestors of the Milky Way. This paper investigates the impact of Population III supernova remnants (SNRs) from both Salpeter-like and top-heavy initial mass functions (IMFs) on the formation of first galaxies with high-resolution radiation-hydrodynamical simulations with theENZOcode. Our findings indicate that SNRs from a top-heavy Population III IMF produce more metals, leading to more efficient gas cooling and earlier Population II star formation in the first galaxies. From a few hundred to a few thousand Population II stars can form in the central regions of these galaxies. These stars have metallicities of 10 −3 –10 −2 ,Z ⊙ , greater than those of extremely metal-poor (EMP) stars. Their mass function follows a power-law distribution with dN ( M * ) / dM * ∝ M * α , whereM * is stellar mass, andα= 2.66–5.83 and is steeper for a top-heavy IMF. We thus find that EMP stars were not typical of most primitive galaxies.

Astronomy & Astrophysics↗
DOE OSTI2020

Materials Data on Ba(HO)2 by Materials Project

Ba(OH)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five H1+ and eight O2- atoms. There are a spread of Ba–H bond distances ranging from 2.86–3.03 Å. There are a spread of Ba–O bond distances ranging from 2.74–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.89–2.99 Å. There are a spread of Ba–O bond distances ranging from 2.64–2.95 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.88 Å) and one longer (2.98 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.69–2.85 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.80 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to two equivalent H1+ and nine O2- atoms. There are one shorter (2.84 Å) and one longer (2.86 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.65–3.26 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

3,3’-Diindolylmethane Exhibits Significant Metabolism After Oral Dosing in Humans

3,3’-Diindolylmethane (DIM), a major phytochemical derived from ingestion of cruciferous vegetables such as Brussels sprouts, is also a dietary supplement. In preclinical models, DIM is an effective cancer chemopreventive agent and has been studied in a number of clinical trials. Previous pharmacokinetic studies in preclinical and clinical models have not reported DIM metabolites in plasma or urine following oral dosing and the pharmacological actions of DIM on target tissues is assumed to be solely via the parent compound. Seven subjects (6 males and 1 female) ranging from 26-65 years of age, on a cruciferous vegetable-restricted diet prior to and during the study, took 2 BioResponse-DIM® 150 mg capsules (45.3 mg DIM/capsule) in the evening for one week with a final dose the morning of the first blood draw. A complete time course was performed with plasma and urine collected over 48 hours and analyzed by UPLC-MS/MS. In addition to parent DIM, two mono-hydroxylated (2-ox- and 3-methylenehydroxy-DIM) and 1 dihydroxylated (3-methylenehydroxy-2-ox-DIM) metabolites, along with their sulfate and glucuronide conjugates, were present in both plasma and urine. The results reported here are indicative of significant phase 1 and phase 2 metabolism and differ from previous pharmacokinetic studies in rodents and humans which reported only parent DIM present following oral administration.

Vermillion-Maier, Monica↗
DOE OSTI2025

Deciphering supramolecular and polymer-like behavior in metallogels: real-time insights into temperature-modulated gelation and rapid self-assembly dynamics

Bis(pyridyl) urea-based gelators, namely L2 and its isomeric mixture ( L1 + L2 ), are known to self-assemble into 1D architectures capable of inducing supramolecular gelation. Coordination with metal ions such as Ag( I ), Cu( II ), and Fe( III ) introduces structural reinforcement, enabling the formation of distinct 3D networks governed by metal-specific coordination geometries. Here, we present a comprehensive investigation into the temperature-responsive behavior (20–60 °C) of L2 and L1 + L2 , both in the absence and presence of Ag( I ), Dy( III ), Fe( III ), Cu( II ), and Ho( III ), using real-time small-angle neutron scattering (SANS). To probe long-term structural evolution/kinetics of self-assembly, real-time small-angle X-ray scattering (SAXS) was employed on L2 + Ag gels, complemented by differential scanning calorimetry (DSC) to evaluate thermal transitions. Our results reveal strikingly divergent gelation behaviors: L2 forms a highly rigid, covalent polymer-like network, while L1 + L2 exhibits remarkable thermal adaptability. Upon metal coordination, the assemblies exhibit pronounced crystallinity and exceptional thermal stability, as evidenced by persistent Bragg reflections and invariant d-spacings. Intriguingly, L2 : Fe (2 : 1) and L1 : L2 : Fe (0.5 : 0.5 : 1) in acetonitrile-d 3 (ACN-d 3 ) deviate from this trend, forming thermally labile amorphous gels. These systems show a complete loss of crystalline order, reduced Porod exponents—indicative of collapsed or branched fiber morphologies—and prominent melting and glass transition events in DSC. Fitting SANS and SAXS data to the correlation length model unveiled insightful nanostructural features. While most systems displayed minimal temperature-induced variation in mesh size or surface morphology, L2 : Ag in dimethyl sulfoxide-d 6 (DMSO-d 6 )/D 2 O and L2 : Fe (1 : 1) in ACN-d 3 exhibited a rare combination of thermally stable correlation lengths and increasing high- q exponents—strongly suggesting progressive fiber densification or surface smoothing within a robust gel framework. These findings highlight the tunability and structural resilience of supramolecular gels through precise control of ligand architecture, metal coordination, and temperature, offering valuable design principles for functional soft materials.

Pajoubpong, Jinnipha [Univ. of Cincinnati, OH (Uni↗
DOE OSTI2021

Distinguishing interfacial double layer and oxide-based capacitance on gold and pre-oxidized Fe-Cr in 1-ethyl-3-methylimidazolium methanesulfonate room temperature ionic liquid aqueous mixture

The frequency-dependent impedance of a metal/oxide/room temperature ionic liquid (RTIL) interface was separated into oxide layer (C ox ) and double layer (C dl ) capacitances using electrochemical impedance spectroscopy (EIS). A pre-formed oxide of known initial thickness on Fe-20 at.% Cr was investigated in 1-ethyl-3-methylimidazolium methanesulfonate ([Emim][MeSO 3 ]) RTIL + aqueous mixtures. The oxide thickness was calculated from C ox using the complex capacitance representation and the power-law model. The result was additionally verified by cross-sectional analysis using transmission electron microscopy. The C dl calculated from the constant-phase element (CPE) was distinguishable from C ox for Fe-20Cr, which enables monitoring of the interfaces of structural metals with oxide layers in RTILs containing water.

Constant-phase element↗
DOE OSTI2021

Flexible and efficient perovskite quantum dot solar cells via hybrid interfacial architecture

All-inorganic CsPbI 3 perovskite quantum dots have received substantial research interest for photovoltaic applications because of higher efficiency compared to solar cells using other quantum dots materials and the various exciting properties that perovskites have to offer. These quantum dot devices also exhibit good mechanical stability amongst various thin-film photovoltaic technologies. We demonstrate higher mechanical endurance of quantum dot films compared to bulk thin film and highlight the importance of further research on high-performance and flexible optoelectronic devices using nanoscale grains as an advantage. Specifically, we develop a hybrid interfacial architecture consisting of CsPbI 3 quantum dot/PCBM heterojunction, enabling an energy cascade for efficient charge transfer and mechanical adhesion. The champion CsPbI3 quantum dot solar cell has an efficiency of 15.1% (stabilized power output of 14.61%), which is among the highest report to date. Building on this strategy, we further demonstrate a highest efficiency of 12.3% in flexible quantum dot photovoltaics.

14 SOLAR ENERGY↗
DOE OSTI2021

Strong Fermi-level pinning at metal contacts to halide perovskites

The performance of halide perovskite-based electronic and optoelectronic devices is often related to interfacial charge transport. To shed light on the underlying physical and chemical properties of CH 3 NH 3 PbI 3 (MAPbI 3 ) in direct contact with common electrodes Al, Ti, Cr, Ag, and Au, the evolution of interfacial properties and Fermi level pinning is systematically studied. Given a unique experimental facility, pristine interfaces without any exposure to ambient air were prepared. We observe aggregation of substantial amounts of metallic lead (Pb 0 ) at the metal/MAPbI 3 interface, resulting from the interfacial reaction between the deposited metal and iodine ions from MAPbI 3 . It is found that the Schottky barrier height at the metal/MAPbI 3 interface is independent of the metal work function due to strong Fermi level pinning, possibly due to the metallic Pb 0 aggregates, which act as interfacial trap sites. The charge neutrality level of MAPbI 3 is consistent with the energy level of Pb 0 -related defects, indicating that Pb 0 interfacial trap states can be nonradiative recombination sites. Here this work underlines that control of chemical bonding at interfaces is a key factor for designing future halide perovskite-based devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Si2O7 by Materials Project

Ho2Si2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.29–2.69 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with seven SiO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.20–2.40 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.90 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.25–2.39 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent HoO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one HoO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.62–1.75 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one HoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ho3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ho3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ho3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaHoFe4O7 by Materials Project

BaHoFe4O7 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.37 Å. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with twelve FeO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.23–2.35 Å. There are four inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent HoO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Fe–O bond distances ranging from 1.92–1.94 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent HoO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent HoO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Fe–O bond distances ranging from 1.98–2.08 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent HoO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Ho3+, and two Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Ho3+, and two Fe+2.25+ atoms. In the third O2- site, O2- is bonded to one Ba2+, one Ho3+, and two Fe+2.25+ atoms to form distorted corner-sharing OBaHoFe2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ho3+, and two Fe+2.25+ atoms. In the fifth O2- site, O2- is bonded to one Ba2+, one Ho3+, and two Fe+2.25+ atoms to form distorted corner-sharing OBaHoFe2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ho3+, and two Fe+2.25+ atoms. In the seventh O2- site, O2- is bonded to four Fe+2.25+ atoms to form corner-sharing OFe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Complete definition of 𝑁 →Δ transition generalized parton distributions

We revisit the definition of the leading-twist chiral-even generalized parton distributions (GPDs) for 𝑁 →Δ baryon transitions. We identify and address deficiencies in previous definitions of the transition GPDs inspired by the transition form factors of the vector and axial vector currents. Through systematic analysis of all possible covariant structures, respecting discrete symmetries and the baryon spinor equations of motion, we derive complete sets of independent structures for the transition matrix elements of the vector and axial vector partonic operators. They contain additional structures proportional to the light-cone vector, corresponding to transition GPDs of vanishing first moment, which were not included in previous parametrizations. Their presence is confirmed independently by the light-front multipole expansion and the cross-channel SO(3) partial-wave analysis of the transition matrix elements. Our analysis provides a complete definition of the 𝑁 →Δ transition GPDs for use in theoretical and phenomenological studies.

baryons↗
DOE OSTI2023

HamLib: A Library of Hamiltonians for Benchmarking Quantum Algorithms and Hardware

For a considerable time, large datasets containing problem instances have proven valuable for analyzing computer hardware, software, and algorithms. One notable example of the value of large datasets is ImageNet [1], a vast repository of images that has been instrumental in testing numerous deep learning packages. Similarly, in the domain of computational chemistry and materials science, the availability of extensive datasets such as the Protein Data Bank [2], the Materials Project [3], and QM9 [4] has greatly facilitated the evaluation of new algorithms and software approaches, while also promoting standardization within the field. These well-defined datasets and problem instances, in turn, serve as the foundation for creating benchmarking suites like MLPerf [5] and LINPACK [6], [7]. These suites enable fair and rigorous comparisons of different methodologies and solutions, fostering continuous advancements in various areas of computer science and beyond.

Sawaya, Nicolas PD↗
DOE OSTI2024

Investigation of Ethane Dehydrogenation and Hydrogenolysis on Pt(111), Pt(211), and Pt(100): Bayesian Quantification and Correction of DFT-Based Enthalpic and Entropic Uncertainties

Computational investigations of heterogeneously catalyzed reactions using density functional theory (DFT) are often inaccurate, largely due to uncertainties in the choice of DFT functional (enthalpic uncertainty) and approximations for modeling adsorbate movement along the catalyst surface (entropic uncertainty). This work illustrates that both uncertainties are significant in the investigation of ethane dehydrogenation (EDH) and hydrogenolysis on Pt catalysts by considering the complete deconstruction of ethane on Pt(111), Pt(211), and Pt(100) using microkinetic modeling (MKM). Hence, this work uses both noncalibrated and Bayesian-calibrated MKMs to quantify and correct inaccuracies in macroscopic properties due to both uncertainties. A Bayesian approach to the correction of entropic errors was introduced using a “Modified Fermi Function (MFF)” to calibrate between the two bounds of entropy represented by the harmonic oscillator (HO) and free translator (FT) approximations. Regardless of enthalpic and entropic uncertainties, all three surfaces are capable of ethane activation; however, Pt(211) was found to be the most active and is largely responsible for methane production. Next, Pt(111) is largely responsible for acetylene production, and Pt(100) has the highest ethylene selectivity but is most susceptible to coking. By comparison of different calibrated models, the FT entropy approximation was found to better describe EDH under typical experimental conditions. Statistical evidence was found to support Pt(111) as the active site for EDH, assuming that one single site is responsible for the chemistry. On the three surfaces, competing second dehydrogenations to CH 2 CH 2 and CH 3 CH were observed as well as isomerization of CH 3 CH back to CH 2 CH 2 and deeper dehydrogenation of CH 3 CH. In conclusion, C–C cleavage was found to largely proceed via the CH 3 C intermediate on Pt(100) and Pt(111), while on Pt(211), it was via both CHC and CH 3 C.

Bayesian model selection↗
DOE OSTI2023

Prediction of superconductivity in metallic boron–carbon compounds from 0 to 100 GPa by high-throughput screening

Boron–carbon compounds have been shown to have feasible superconductivity. In our earlier paper [Zheng et al., Phys. Rev. B, 2023, 107, 014508], we identified a new conventional superconductor of LiB 3 C at 100 GPa. Here, we aim to extend the investigation of possible superconductivity in this structural framework by replacing Li atoms with 27 different cations from periods 3, 4, and 5 under pressures ranging from 0 to 100 GPa. Using the high-throughput screening method of zone-center electron–phonon interaction, we found that ternary compounds like CaB 3 C, SrB 3 C, TiB 3 C, and VB 3 C are promising candidates for superconductivity. The consecutive calculations using the full Brillouin zone confirm that they have a T c of <31 K at moderate pressures. In conclusion, our study demonstrates that fast screening of superconductivity by calculating zone-center electron–phonon coupling strength is an effective strategy for high-throughput identification of new superconductors.

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

FaceBase 3: analytical tools and FAIR resources for craniofacial and dental research

ABSTRACT The FaceBase Consortium was established by the National Institute of Dental and Craniofacial Research in 2009 as a ‘big data’ resource for the craniofacial research community. Over the past decade, researchers have deposited hundreds of annotated and curated datasets on both normal and disordered craniofacial development in FaceBase, all freely available to the research community on the FaceBase Hub website. The Hub has developed numerous visualization and analysis tools designed to promote integration of multidisciplinary data while remaining dedicated to the FAIR principles of data management (findability, accessibility, interoperability and reusability) and providing a faceted search infrastructure for locating desired data efficiently. Summaries of the datasets generated by the FaceBase projects from 2014 to 2019 are provided here. FaceBase 3 now welcomes contributions of data on craniofacial and dental development in humans, model organisms and cell lines. Collectively, the FaceBase Consortium, along with other NIH-supported data resources, provide a continuously growing, dynamic and current resource for the scientific community while improving data reproducibility and fulfilling data sharing requirements.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Novel Transformational Membranes and Process for CO 2 Capture from Flue Gas (FE0031731)

The objectives of this project are to develop a cost-effective design and fabrication process for a novel transformational membrane and its membrane modules that capture CO 2 from flue gas. Optimization of the novel transformational membrane, scale-up of the membrane to a prototype size of about 20" wide in continuous roll-to-roll fabrication, and construction and testing of a skid for the integrated membrane process will be performed. For the design of this membrane, we use a cost-effective polymer support and coat a thin top layer of the membrane. The simplicity of this membrane design offers a low cost for the membrane element in commercial spiral-wound (SW) configuration (<$2.00/ft 2 or $21.5/m 2 ). The prototype membrane will be used to fabricate 6 pilot-size membrane modules (each about 20" length, 3 modules each at the commercial-size diameter of 8 inches with 35 m 2 membrane area for Stage 1 and 3 modules each at 5-inch diameter with 12 m 2 membrane area for Stage 2) for testing with simulated flue gas at OSU and with actual flue gas at the National Carbon Capture Center, Wilsonville, AL using the skid to capture the CO 2 (at 60 – 90%) with at least 95% CO 2 purity. The prototype membrane modules will be in commercial SW configuration with a minimal pressure drop (<0.103 bar/meter (1.5 psi/meter)). These objectives have been achieved successfully.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2024

Ethyl Formate Fumigation against Pineapple Mealybug, Dysmicoccus brevipes , a Quarantine Insect Pest of Pineapples

Pineapple mealybug, Dysmicoccus brevipes (Hemiptera: Pseudococcidae), is a significant pest in pineapple production and a key trade barrier. We explored the potential use of ethyl formate (EF) as a methyl bromide alternative for the postharvest fumigation of D. brevipes in imported pineapples. When treated at 8 °C for 4 h, EF fumigation was effective against D. brevipes with LCt 99 , the lethal concentration × time product of EF necessary to achieve 99% mortality of D. brevipes nymphs and adults at 64.2 and 134.8 g h/m 3 , respectively. Sorption trials conducted with 70 g/m 3 EF for 4 h at 8 °C using 7.5, 15 and 30% pineapple loading ratios ( w/v ) indicated that loading ratio lower than 30% is necessary to achieve the LCt 99 values required to control D. brevipes . In a scaled up trial using 1 m 3 chamber, EF fumigation with 70 g/m 3 for 4 h at 8 °C with 20% pineapple loading ratio ( w/v ) resulted in a complete control of D. brevipes treated. There were no significant differences in hue values, sugar contents, firmness, and weight loss between EF-treated and untreated pineapples. Our results suggest that EF is a promising alternative to methyl bromide fumigation for the postharvest phytosanitary disinfection of D. brevipes in pineapples.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Analysis of degradation products in thermally treated TATB

Delineating the chemical composition of TATB (1,3,5-triamino-2,4,6-trinitrobenzene) residues produced from the exposure to abnormal thermal environments should lead to a better understanding of the decomposition paths. Identifying and quantifying each compound in thermally produced residues, monitors which compounds are degrading or forming along the decomposition route, as well as providing input for the kinetic models of those pathways. Here, in this paper, we report the methodology of isolating, identifying, and where possible, quantifying soluble compounds present in solid residues of thermally treated TATB (330 °C for tens of minutes). Samples were extracted with DMSO, separated using chromatography, and quantified using their absorption at 354 nm. Identification of unknown compounds was accomplished using high resolution mass spectrometry. TATB, F1 (diamino-dinitro-benzofurazan), HO-TATB (2,4,6-triamino-1-hydroxyl-3,5-dinitrobenzene), and T4A (1-chloro-3,5-dinitro-2,4,6-triaminobenzene) were trace compounds detected in the unreacted TATB. Ten more compounds that formed in the residues were structurally identified including F2 (amino-nitro-difurazan). Several more compounds were observed but not completely identified. We propose possible structures for the unknowns. Of the compounds formed, F1 was the most abundant compound reaching 4.5 % by weight of the degraded solid sample. Other degradation compounds were estimated to sum to trace levels, well below 1 %. Most compounds were new, having not been detected and identified in previous studies of production grade and thermally aged TATB. Many compounds only reached detectable concentrations after several min of thermal exposure.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Experimental validation of shock propagation through a foam with engineered macro-pores

The engineered macro-pore foam provides a new way to study thermonuclear burn physics by utilizing capsules containing deuterated (D) foam and filling tritium (T) gas in the engineered macro-pores. The implosion of a thermonuclear capsule filled with an engineered macro-pore foam will be complex due to the interaction of a shock wave with the engineered macro-pores. It is our goal to quantify how substantially complex foam structures affect the shape of shock and bulk shock speed. A cylinder-shape shock tube experiment has been designed and performed at the Omega Laser Facility. In order to examine how a foam structure will affect shock propagation, we performed several tests varying (1) engineered macro-pore size, (2) average foam density, and (3) with/without neopentane (C 5 H 12 ) gas. X-ray radiographic data indicate that shock speed through engineered macro-pore foams depends strongly on average foam density and less on pore size. In this work, experimental shock propagation data helped guide two numerical simulation approaches: (1) a 2D simulation with homogenizing foams rather than explicitly simulating engineered macro-pores and (2) a 2D toroidal-pore approximation adopting a toroidal-tube geometry to model engineered macro-pores.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗