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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TeWS by Materials Project

WTe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one WS2 sheet oriented in the (0, 0, 1) direction and one WTe2 sheet oriented in the (0, 0, 1) direction. In the WS2 sheet, W4+ is bonded to six S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent W4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the WTe2 sheet, W4+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeWS by Materials Project

WTe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two WS2 sheets oriented in the (0, 0, 1) direction and two WTe2 sheets oriented in the (0, 0, 1) direction. In each WS2 sheet, W4+ is bonded to six S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent W4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In each WTe2 sheet, W4+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. There are three shorter (2.71 Å) and three longer (2.72 Å) W–Te bond lengths. Te2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. All Te–W bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeWS by Materials Project

WTe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two WS2 sheets oriented in the (0, 0, 1) direction and two WTe2 sheets oriented in the (0, 0, 1) direction. In each WS2 sheet, W4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.46 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In each WTe2 sheet, W4+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeWS by Materials Project

WTe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two WS2 sheets oriented in the (0, 0, 1) direction and two WTe2 sheets oriented in the (0, 0, 1) direction. In each WS2 sheet, W4+ is bonded to six S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent W4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In each WTe2 sheet, W4+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. There are three shorter (2.71 Å) and three longer (2.72 Å) W–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeWS by Materials Project

WTe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two WS2 sheets oriented in the (0, 0, 1) direction and two WTe2 sheets oriented in the (0, 0, 1) direction. In each WS2 sheet, W4+ is bonded to six S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent W4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In each WTe2 sheet, W4+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent W4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model

In this work, a parallel algorithm is described for the coupled-cluster singles and doubles method augmented with a perturbative correction for triple excitations [CCSD(T)] using the resolution-of-the-identity (RI) approximation for two-electron repulsion integrals (ERIs). The algorithm bypasses the storage of four-center ERIs by adopting an integral-direct strategy. The CCSD amplitude equations are given in a compact quasi-linear form by factorizing them in terms of amplitude-dressed three-center intermediates. A hybrid MPI/OpenMP parallelization scheme is employed, which uses the OpenMP-based shared memory model for intranode parallelization and the MPI-based distributed memory model for internode parallelization. Parallel efficiency has been optimized for all terms in the CCSD amplitude equations. Two different algorithms have been implemented for the rate-limiting terms in the CCSD amplitude equations that entail and -scaling computational costs, where N O and N V denote the number of correlated occupied and virtual orbitals, respectively. One of the algorithms assembles the four-center ERIs requiring N V 4 and N O 2 N V 2 -scaling memory costs in a distributed manner on a number of MPI ranks, while the other algorithm completely bypasses the assembling of quartic memory-scaling ERIs and thus largely reduces the memory demand. It is demonstrated that the former memory-expensive algorithm is faster on a few hundred cores, while the latter memory-economic algorithm shows a better strong scaling in the limit of a few thousand cores. The program is shown to exhibit a near-linear scaling, in particular for the compute-intensive triples correction step, on up to 8000 cores. The performance of the program is demonstrated via calculations involving molecules with 24–51 atoms and up to 1624 atomic basis functions. As the first application, the complete basis set (CBS) limit for the interaction energy of the π-stacked uracil dimer from the S66 data set has been investigated. This work reports the first calculation of the interaction energy at the CCSD(T)/aug-cc-pVQZ level without local orbital approximation. The CBS limit for the CCSD correlation contribution to the interaction energy was found to be -8.01 kcal/mol, which agrees very well with the value -7.99 kcal/mol reported by Schmitz, Hättig, and Tew [ Phys. Chem. Chem. Phys. 2014 , 16 , 22167-22178]. The CBS limit for the total interaction energy was estimated to be -9.64 kcal/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Buffering the impacts of extreme climate variability in the highly engineered Tigris Euphrates river system

More extreme and prolonged floods and droughts, commonly attributed to global warming, are affecting the livelihood of major sectors of the world’s population in many basins worldwide. While these events could introduce devastating socioeconomic impacts, highly engineered systems are better prepared for modulating these extreme climatic variabilities. Herein, we provide methodologies to assess the effectiveness of reservoirs in managing extreme floods and droughts and modulating their impacts in data-scarce river basins. Our analysis of multiple satellite missions and global land surface models over the Tigris-Euphrates Watershed (TEW; 30 dams; storage capacity: 250 km 3 ), showed a prolonged (2007–2018) and intense drought (Average Annual Precipitation [AAP]: < 400 km 3 ) with no parallels in the past 100 years (AAP during 1920–2020: 538 km 3 ) followed by 1-in-100-year extensive precipitation event (726 km 3 ) and an impressive recovery (113 ± 11 km 3 ) in 2019 amounting to 50% of losses endured during drought years. Dam reservoirs captured water equivalent to 40% of those losses in that year. Additional studies are required to investigate whether similar highly engineered watersheds with multi-year, high storage capacity can potentially modulate the impact of projected global warming-related increases in the frequency and intensity of extreme rainfall and drought events in the twenty-first century.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Heterogeneous Fe‐N‐C Cocatalyst for Hydroquinone Oxidation Enables Aerobic Oxidation of Primary Alcohols to Aldehydes

Abstract Benzoquinone (BQ) is commonly used as a cocatalyst in multi‐component catalyst systems for aerobic oxidation of organic molecules. Such methods often proceed by a redox cascade in which a secondary catalyst supports aerobic oxidation of hydroquinone (HQ) to BQ. The present study shows that a commercially available non‐precious metal heterogeneous catalyst, PAJ‐Fe‐N‐C, is much more efficient than established homogeneous catalysts for aerobic oxidation of HQ to BQ, and this improved reactivity is crucial to support aerobic oxidation of primary alcohols to aldehydes with the homogeneous iridium catalyst, [Ir(trop 2 DAD]OTf (trop 2 DAD= N , N ‐bis(5‐ H ‐dibenzo[ a , d ]cycloheptene‐5‐yl)‐1,4‐diazabuta‐1,3‐diene). The combination of this heterogeneous/homogeneous catalyst system operates with Ir catalyst loadings as low as 0.05 mol % and turnover frequencies ≥350 h −1 .

Asmaul Hoque, Md [Department of Chemistry Universi↗
DOE OSTI2025

Heterogeneous Fe‐N‐C Cocatalyst for Hydroquinone Oxidation Enables Aerobic Oxidation of Primary Alcohols to Aldehydes

Abstract Benzoquinone (BQ) is commonly used as a cocatalyst in multi‐component catalyst systems for aerobic oxidation of organic molecules. Such methods often proceed by a redox cascade in which a secondary catalyst supports aerobic oxidation of hydroquinone (HQ) to BQ. The present study shows that a commercially available non‐precious metal heterogeneous catalyst, PAJ‐Fe‐N‐C, is much more efficient than established homogeneous catalysts for aerobic oxidation of HQ to BQ, and this improved reactivity is crucial to support aerobic oxidation of primary alcohols to aldehydes with the homogeneous iridium catalyst, [Ir(trop 2 DAD]OTf (trop 2 DAD= N , N ‐bis(5‐ H ‐dibenzo[ a , d ]cycloheptene‐5‐yl)‐1,4‐diazabuta‐1,3‐diene). The combination of this heterogeneous/homogeneous catalyst system operates with Ir catalyst loadings as low as 0.05 mol % and turnover frequencies ≥350 h −1 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

SNAPSHOT USA 2020: A second coordinated national camera trap survey of the United States during the COVID-19 pandemic

Managing wildlife populations in the face of global change requires regular data on the abundance and distribution of wild animals, but acquiring these over appropriate spatial scales in a sustainable way has proven challenging. Here, in this study, we present the data from Snapshot USA 2020, a second annual national mammal survey of the USA. This project involved 152 scientists setting camera traps in a standardized protocol at 1485 locations across 103 arrays in 43 states for a total of 52,710 trap-nights of survey effort. Most (58) of these arrays were also sampled during the same months (September and October) in 2019, providing a direct comparison of animal populations in 2 years that includes data from both during and before the COVID-19 pandemic. All data were managed by the eMammal system, with all species identifications checked by at least two reviewers. In total, we recorded 117,415 detections of 78 species of wild mammals, 9236 detections of at least 43 species of birds, 15,851 detections of six domestic animals and 23,825 detections of humans or their vehicles. Spatial differences across arrays explained more variation in the relative abundance than temporal variation across years for all 38 species modeled, although there are examples of significant site-level differences among years for many species. Temporal results show how species allocate their time and can be used to study species interactions, including between humans and wildlife. These data provide a snapshot of the mammal community of the USA for 2020 and will be useful for exploring the drivers of spatial and temporal changes in relative abundance and distribution, and the impacts of species interactions on daily activity patterns. There are no copyright restrictions, and please cite this paper when using these data, or a subset of these data, for publication.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Chiral Effective Field Theory’s Impact on Advancing Quantum Monte Carlo Methods

Thirty years ago, Steven Weinberg published his seminal paper on “Nuclear Forces from chiral Lagrangians” which has revolutionized the field of theoretical nuclear physics. Nowadays, interactions derived from chiral effective field theory are routinely used to describe nuclear systems ranging from atomic nuclei to the dense matter explored in the core of neutron stars with theoretical uncertainty estimates. Here, in our contribution to the special issue “Celebrating 30 years of Steven Weinberg’s paper Nuclear Forces from Chiral Lagrangians”, we focus on the impact that chiral effective field theory interactions have played in advancing microscopic studies of atomic nuclei and the nuclear-matter equation of state using quantum Monte Carlo methods.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Nuclear Forces for Precision Nuclear Physics: A Collection of Perspectives

This is a collection of perspective pieces contributed by the participants of the Institute for Nuclear Theory’s Program on Nuclear Physics for Precision Nuclear Physics which was held virtually from April 19 to May 7, 2021. The collection represents the reflections of a vibrant and engaged community of researchers on the status of theoretical research in low-energy nuclear physics, the challenges ahead, and new ideas and strategies to make progress in nuclear structure and reaction physics, effective field theory, lattice QCD, quantum information, and quantum computing. Please note the contributed pieces solely reflect the perspectives of the respective authors and do not represent the viewpoints of the Institute for Nuclear theory or the organizers of the program.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Nitrogen-doped char as a catalyst for wet oxidation of phenol-contaminated water

Catalytic wet oxidation (CWO) of aqueous effluents rich in organic compounds is a very promising technology for the treatment of liquid wastes from biomass conversion processes. CWO reactions occur through the formation of free radical species, produced in the presence of an oxidant, which act on organic contaminates in the effluent. Although the reaction is well known, there exists a lack of affordable catalysts to conduct this process at the lower temperatures and pressures in novel bioenergy processes. Here, this study assessed the catalytic effect of nitrogen-doped chars as such an option. Phenol in aqueous solution was used as a model waste effluent. Treatment was conducted at moderate temperatures (190 to 260 °C), oxygen partial pressure of 1 MPa, and reaction times of 15, 30, and 45 min in stainless steel and glass-lined tube reactors. High pressure liquid chromatography (HPLC) analyses of the products quantified phenol and by-product concentrations used in the calculation of reaction activation energy. The char catalyst was studied by X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), and scanning electron microscopy (SEM) in order to gain insight into its structure and surface composition. The results indicate that nitrogen-doped char catalysts accelerate the oxidation of phenol by decreasing its reaction activation energy from 82.2 kJ/mol (non-catalyzed) to 40.4 kJ/mol (catalyzed). An analysis from first principles using density functional theory (DFT) was conducted to ascertain which N functional group has the most significant impact on free radical formation in the presence of oxygen. Among all the N functional groups studied, the dipyridinic functional groups showed the most promising characteristics to facilitate the formation of hydroxyl free radicals.

Advanced Oxidation Processes for Organic Pollutant↗
DOE OSTI2022

U-splines: Splines over unstructured meshes

U-splines are a novel approach to the construction of a spline basis for representing smooth objects in Computer-Aided Design (CAD) and Computer-Aided Engineering (CAE). A spline is a piecewise-defined function that satisfies continuity constraints between adjacent cells in a mesh. U-splines differ from existing spline constructions, such as Non-Uniform Rational B-splines (NURBS), subdivision surfaces, T-splines, and hierarchical B-splines, in that they can accommodate local variation in cell size, polynomial degree, and smoothness simultaneously over more varied mesh configurations. Mixed cell types (e.g., triangle and quadrilateral cells in the same mesh) and T-junctions are also supported, although the continuity of interfaces with triangle and tetrahedral cells is limited in the present work. The U-spline algorithm introduces a new technique for using local null space solutions to construct basis functions for the global spline null space problem. The U-spline construction is presented for curves, surfaces, and volumes with higher dimensional generalizations possible. Lastly, a set of requirements are given to ensure that the U-spline basis is positive, forms a partition of unity, is complete, and is locally linearly independent.

42 ENGINEERING↗
DOE OSTI2026

Evaluation of coal-associated sediments, wastes, and AMD sludge in the Southern Appalachian Basin as feedstock materials for REE and Li recovery

Critical minerals (CM) such as rare earth elements (REE+) and Lithium (Li) are essential to technological innovation, energy transitions, global economic and defense security, necessitating the search for unconventional resources and efficient recovery methods to avert supply chain disruptions. Here, this study evaluates coal-associated sediments (underclay and roof rock) and wastes from the Pennsylvanian Pottsville Formation of the Southern Appalachian Basin (SAB) as potential feedstocks for CM recovery. A total of 34 samples (15 underclays, 12 roof rocks, 5 Acid Mine Drainage (AMD) sludges, and 2 coal mining wastes) were characterized using XRD, XRF, ICP-MS, and μ-XRF analytical methods. The REE+ and Li concentrations of these materials ranged from 46.8 to 334.4 ppm and from 11.1 to 519 ppm, respectively, with one underclay sample (Hendrix 3456) yielding the highest values for both. Bulk mineralogy for all samples was dominated by aluminosilicate clay phases, particularly illite and kaolinite. All samples exhibited REY def, rel% values >26% and C outl indices that ranged from 0.69 to 0.94, classifying their REE ore potential as Category II (Promising) as defined by Seredin and Dai (2012). Extractability tests (EPA method 3051 A) yielded low REE+ and Li recoveries, with maximum values of 3.3% and 3.6%, respectively, suggesting associations with resistant minerals like clay and phosphates. Elemental mapping indicates that REE+ is associated with phosphate, whereas statistical analysis suggests that REE+ are associated with aluminosilicates, suggesting heterogeneous associations or minimal phosphate contribution. Li also correlated positively with Al 2 O 3 , indicating an aluminosilicate host. This study highlights the potential of coal-associated sediments in the SAB.

Clay minerals↗
DOE OSTI2026

Constraining Hamiltonians from chiral effective field theory with neutron-star data

Multi-messenger observations of neutron stars (NSs) and their mergers have placed strong constraints on the dense-matter equation of state (EOS). The EOS, in turn, depends on microscopic nuclear interactions that are described by nuclear Hamiltonians. These Hamiltonians are commonly derived within chiral effective field theory (EFT). Ideally, multi-messenger observations of NSs could be used to directly inform our understanding of EFT interactions, but such a direct inference necessitates millions of model evaluations. This is computationally prohibitive because each evaluation requires us to calculate the EOS from a Hamiltonian by solving the quantum many-body problem with methods such as auxiliary-field diffusion Monte Carlo (AFDMC), which provides very accurate and precise solutions but at a significant computational cost. Additionally, we need to solve the stellar structure equations for each EOS which further slows down each model evaluation by a few seconds. In this work, we combine emulators for AFDMC calculations of neutron matter, built using parametric matrix models, and for the stellar structure equations, built using multilayer perceptron neural networks, with the PyCBC data-analysis framework to enable a direct inference of coupling constants in an EFT Hamiltonian using multi-messenger observations of NSs. We find that astrophysical data can provide informative constraints on two-nucleon couplings despite the high densities probed in NS interiors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Dense nuclear matter equation of state from heavy-ion collisions

The nuclear equation of state (EOS) is at the center of numerous theoretical and experimental efforts in nuclear physics. With advances in microscopic theories for nuclear interactions, the availability of experiments probing nuclear matter under conditions not reached before, endeavors to develop sophisticated and reliable transport simulations to interpret these experiments, and the advent of multi-messenger astronomy, the next decade will bring new opportunities for determining the nuclear matter EOS, elucidating its dependence on density, temperature, and isospin asymmetry. Among controlled terrestrial experiments, collisions of heavy nuclei at intermediate beam energies (from a few tens of MeV/nucleon to about 25 GeV/nucleon in the fixed-target frame) probe the widest ranges of baryon density and temperature, enabling studies of nuclear matter from a few tenths to about 5 times the nuclear saturation density and for temperatures from a few to well above a hundred MeV, respectively. Collisions of neutron-rich isotopes further bring the opportunity to probe effects due to the isospin asymmetry. However, capitalizing on the enormous scientific effort aimed at uncovering the dense nuclear matter EOS, both at RHIC and at FRIB as well as at other international facilities, depends on the continued development of state-of-the-art hadronic transport simulations. Furthermore, this white paper highlights the essential role that heavy-ion collision experiments and hadronic transport simulations play in understanding strong interactions in dense nuclear matter, with an emphasis on how these efforts can be used together with microscopic approaches and neutron star studies to uncover the nuclear EOS.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗