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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Measurement of substructure-dependent jet suppression in Pb + Pb collisions at 5.02 TeV with the ATLAS detector

The ATLAS detector at the Large Hadron Collider has been used to measure jet substructure modification and suppression in Pb + Pb collisions at a nucleon–nucleon center-of-mass energy $\sqrt{{^S}_{NN}}$ = 5.02 TeV in comparison with proton–proton (pp) collisions at $\sqrt{{^S}}$ = 5.02 TeV. The Pb + Pb data, collected in 2018, have an integrated luminosity of 1.72 nb -1 , while the pp data, collected in 2017, have an integrated luminosity of 260 pb -1 . Jets used in this analysis are clustered using the anti- k t algorithm with a radius parameter R = 0.4. The jet constituents, defined by both tracking and calorimeter information, are used to determine the angular scale r g of the first hard splitting inside the jet by reclustering them using the Cambridge–Aachen algorithm and employing the soft-drop grooming technique. The nuclear modification factor, R AA , used to characterize jet suppression in Pb + Pb collisions, is presented differentially in r g , jet transverse momentum, and in intervals of collision centrality. The R AA value is observed to depend significantly on jet r g . Jets produced with the largest measured r g are found to be twice as suppressed as those with the smallest r g in central Pb + Pb collisions. The R AA values do not exhibit a strong variation with jet p T in any of the r g intervals. The r g and p T dependence of jet R AA is qualitatively consistent with a picture of jet quenching arising from coherence and provides the most direct evidence in support of this approach.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Automated prediction of lattice parameters from X-ray powder diffraction patterns

A key step in the analysis of powder X-ray diffraction (PXRD) data is the accurate determination of unit-cell lattice parameters. This step often requires significant human intervention and is a bottleneck that hinders efforts towards automated analysis. This work develops a series of one-dimensional convolutional neural networks (1D-CNNs) trained to provide lattice parameter estimates for each crystal system. A mean absolute percentage error of approximately 10% is achieved for each crystal system, which corresponds to a 100- to 1000-fold reduction in lattice parameter search space volume. The models learn from nearly one million crystal structures contained within the Inorganic Crystal Structure Database and the Cambridge Structural Database and, due to the nature of these two complimentary databases, the models generalize well across chemistries. A key component of this work is a systematic analysis of the effect of different realistic experimental non-idealities on model performance. It is found that the addition of impurity phases, baseline noise and peak broadening present the greatest challenges to learning, while zero-offset error and random intensity modulations have little effect. However, appropriate data modification schemes can be used to bolster model performance and yield reasonable predictions, even for data which simulate realistic experimental non-idealities. In order to obtain accurate results, a new approach is introduced which uses the initial machine learning estimates with existing iterative whole-pattern refinement schemes to tackle automated unit-cell solution.

42 ENGINEERING↗
DOE OSTI2024

The seventh blind test of crystal structure prediction: structure generation methods

A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern. The use of CSP in the prediction of likely cocrystal stoichiometry was also explored, demonstrating multiple possible approaches. Crystallographic disorder emerged as an important theme throughout the test as both a challenge for analysis and a major achievement where two groups blindly predicted the existence of disorder for the first time. Additionally, large-scale comparisons of the sets of predicted crystal structures also showed that some methods yield sets that largely contain the same crystal structures.

Chemistry↗
DOE OSTI2024

The seventh blind test of crystal structure prediction: structure ranking methods

A seventh blind test of crystal structure prediction has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking crystal structures in order of stability. The exercise involved standardized sets of structures seeded from a range of structure generation methods. Participants from 22 groups applied several periodic DFT-D methods, machine learned potentials, force fields derived from empirical data or quantum chemical calculations, and various combinations of the above. In addition, one non-energy-based scoring function was used. Results showed that periodic DFT-D methods overall agreed with experimental data within expected error margins, while one machine learned model, applying system-specific AIMnet potentials, agreed with experiment in many cases demonstrating promise as an efficient alternative to DFT-based methods. For target XXXII, a consensus was reached across periodic DFT methods, with consistently high predicted energies of experimental forms relative to the global minimum (above 4 kJ mol −1 at both low and ambient temperatures) suggesting a more stable polymorph is likely not yet observed. The calculation of free energies at ambient temperatures offered improvement of predictions only in some cases (for targets XXVII and XXXI). Several avenues for future research have been suggested, highlighting the need for greater efficiency considering the vast amounts of resources utilized in many cases.

Chemistry↗
DOE OSTI2026

Validated ligand geometries for macromolecular refinement restraints and molecular-mechanics force fields

In macromolecular structure refinement, the low observation-to-parameter ratio and the lack of high-resolution data are countered by using a priori information in the form of restraints. Having accurate geometries of the chemical entities in the sample is paramount for generating accurate chemical restraints and, therefore, accurate macromolecular structures. In particular, it is desirable to have accurate restraints for known and novel ligand entities. Quantum mechanics (QM) can minimize the energy of a ligand by adjusting its geometry, and these geometries can be used to generate restraints for macromolecular refinement. This article describes a library of approximately 37 000 small molecules extracted from the Chemical Component Dictionary in the Protein Data Bank and minimized by density-functional QM. The library includes restraint files for use in crystallography or cryo-EM refinement, along with files suitable for molecular-dynamics simulation. Because the geometries are validated using the Cambridge Structural Database, the restraints library provides users with both functional restraints and minimized geometries. This work also provides procedures for generating new and accurate restraints.

Amber↗
DOE OSTI2020

JaqalPaq v.1.1

Jaqal-pup (Jaqal Programming Utilities Project) is a high-level Python metaprogramming interface for Jaqal, a quantum programming language for near-term quantum hardware (see https://arxiv.org/abs/2003.09382 for a description of Jaqal). In addition to parsing and writing out Jaqal programs, it includes the ability to read in and write out quantum programs in other languages and frameworks, e.g. Qiskit (IBM), Quil (Rigetti), Cirq (Google), Q# (Microsoft), ProjectQ (ETH Zurich), and tket (Cambridge Quantum Computing). It implements a gate scheduler, an emulator of a small-scale quantum computer programmed using Jaqal, and tie-ins for other simulation back-ends. SAND2020-12710 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Russo, Antonio↗
DOE OSTI2026

2000 Delaware Valley Regional Planning Commission Household Travel Survey

This survey was conducted from March through December 2000 under the auspices of the Delaware Valley Regional Planning Commission and the Southern Jersey Transportation Planning Organization and funded through the Pennsylvania and New Jersey departments of transportation. Cambridge Systematics provided quality assurance under a subcontract to NuStats. The purpose of the survey was to obtain information about work and non-work trip generation, trip distribution, modal choice, and traffic assignment, as well as to obtain data on average vehicle occupancy. The dataset contains demographic and travel data on 5,677 households in the 14-county study area. Of those households, 4,217 were from the 10-county Delaware Valley region of Pennsylvania and New Jersey. The 4,217 Delaware Valley households, when weighted, represent 9,358 members and 6,069 vehicles, and reported a total of 31,631 trips.

1Hz data↗
DOE OSTI2022

Total metals, sulfur and organic carbon data; Slate River floodplain, Crested Butte, CO; March 2021-October 2021

This data package includes processed and undiluted measurements for metal, sulfur and organic carbon concentrations from pore water (groundwater) samples from the Slate River floodplain of Crested Butte, CO, a focus field site for the SLAC Floodplain Hydro-Biogeochemistry SFA. The data was generated as part of the work targeting the overarching research question for the SLAC SFA: How do ubiquitous subsurface interfaces mediate molecular-scale biogeochemical processes and groundwater quality in floodplains and watersheds? Samples were collected between March and October of 2021. These measurements were all recorded at the Environmental Measurements Facility (EM-1) at Stanford University in Stanford, CA. Groundwater samples were extracted from a network of installed rhizon (Rhizosphere Research Products, part no. 19.60.21F, 0.6 micrometer mesh size) and piezometer wells within the river floodplain. All water samples were shaded from sun exposure during extraction from the subsurface and preserved at 2C until measured at EM-1.Analysis by ICP-MS:Measurements for total metals were performed on an inductively coupled plasma optical emission spectrometer (ICP-OES; iCAP 6300, Thermo Scientific, Cambridge, U.K.). Calibration standards were prepared from the mulit element stock solution (Sigma-Aldrich Multielement standard for ICP, St. Louis, MO) using matrix matched to sample solutions (2% HNO3). Calibration curves included 5 points with correlation coefficients of >0.99. The QC protocol includes a continuing calibration blank and quality control samples that are analyzed just after calibration and again every 20 samples and at the completion of the run. Acceptable QC responses must be between 90-110% of the certified value. Analysis by Total Organic Carbon:Dissolved organic carbon concentrations were quantified on a total organic carbon (TOC) analyzer (TOC-L, Shimadzu, Kyoto, Japan) running the NPOC method. Standard curves were developed using an Organic Carbon Standard from RICCA Chemical Company (Arlington,TX). A series of 4 to 6 standards were automatically diluted by the instrument in a concentration range that spans that of the samples. A blank sample was run just after the calibration curve and at the end of the run. A QC sample was run every 25 samples. Acceptable QC responses must be between 90-110% of the certified value.All files are in csv format.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Cybersecurity for Distance Relay Protection

This project is a DOE follow-up effort on the CREDC workshop held on September 13, 2018 in Cambridge, MA to discuss cybersecurity of distance relays, which considered the benefits, vulnerabilities and risk mitigations for the use of communication systems in power system protection. The objectives of this project are to define the taxonomy of relay protection and associated communications; define use cases describing approaches to reduce the cyber-attack surface on those protective relays; and evaluate the loss of operational functional capability from changes to communication coverage. Mitigating controls will also be evaluated to understand if there are other approaches to reduce attack surfaces while maintaining communications or partial communications. Distance relays are used to protect transmission lines of approximately 10 to 300 miles in length, by detecting short circuits (i.e., faults) on the lines and then tripping circuit breakers in the substation. Such protection systems are a subset of the power system and they incorporate sensing, logic and communication functions. Protection system exposure to cyberattack could be drastically limited by disconnecting relays from all vulnerable communication systems, but this may adversely impact overall power system performance in the absence of cyberattack. This project began with a use case analysis of protection systems with communications, as summarized in this report. It continued with modeling, testing and evaluation in a miniature power system (MPS), located in the Western Area Power Administration (WAPA) Electric Power Training Center (EPTC). The project also incorporated feedback from two industry meetings held in February and September 2019. The suggested next steps account for and complement the work already underway with DOE/CESER funding: 1. Study the performance of LCD and PC vs. PUTT, which is less reliant on communication system performance and GPS timing references. The PUTT scheme could prove to be more resilient to cyberattack or communications-related disruption. It could also be more tolerant of message re-routing with SDN/SDR communication systems. On the other hand, it will be more vulnerable to false tripping during dynamic events or to loss of the voltage signal. The optimum choice of scheme may depend on the specific power system and risk assessment. This study could provide a new template for evaluation based on business functions. 2. Research and develop new methods to detect and monitor distributed physical attacks, possibly using drones, video sensors, thermal sensors, machine learning and other advanced techniques. This will help mitigate the impact of cyberattack on the protection system, and will also help mitigate the impact of wild fires. 3. Implement a scalable PKI for use in electric utility protection systems. This will encourage widespread adoption of secure authentication methods that are already available, but not widely used at present. This will help secure engineering access to the relays. 4. Investigate the use of SDN in combination with SDR to achieve better cybersecurity and electromagnetic security of the network, incorporating path variability. This would help secure both engineering access and peer-to-peer GOOSE messaging. 5. Perform additional testing, with operator evaluation of “red button” scenarios, PUTT vs. LCD, relay mis-operations, and other cyberattacks in the EPTC. This is an important advantage of testing in the EPTC rather than by computer simulation or even hardware-in-the-loop simulation; the EPTC is already dedicated to managing the situational awareness, operator response times and other human impacts. One of the project objectives was to settle on a common nomenclature for this problem space. We have concluded that the OSI layer model, supplemented by ANSI device numbers and other IEEE standards, is already well-accepted by the industry. The IEEE PSRC knowledge base provides a great deal of public information

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Machine Learning for Prediction of Thermodynamic Descriptors

Our objective is to apply machine learning (ML) algorithms for the prediction of molecular catalysis descriptors from geometric properties derived from experimental crystallographic databases. Catalysis is often considered a “low-data” discipline that is poorly suited for ML methods. An exception is the extensive structural information that is available for molecular catalysts through the Cambridge Structural Database (CSD), which contains atomically precise molecular structures from X-ray diffraction analysis for >600K metal complexes. As a proof-of-principle, we targeted the prediction of hydricity, a thermodynamic property that provides understanding and control of catalytic hydride transfer. We built a training set composed of ~100 molecular complexes with a known hydricity and structural information from the CSD. This data set was converted into a machine-readable format using the smooth overlap of atomic positions (SOAP) representation and further labeled with simple electronic descriptors for the metal centers. Multiple different neural networks were trained on this data set, and the accuracy of the hydricity predictions ranged from < 2 kcal/mol to 20 kcal/mol. The accuracy of each model was highly sensitive to which compounds were in the train versus test set, underscoring the challenges associated with small and chemically diverse data sets. Finally, to further augment the data set, we attempted to experimentally measure several new hydricity values, however these experiments were unsuccessful due to undesired chemical reactivity of the selected complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Introduction to Special Issue on the Early History of Nuclear Fusion

This introductory paper to the special issue of Fusion Science and Technology commemorates early research on fusion conducted at Los Alamos (the singular entity denoted Los Alamos Laboratory/Los Alamos Scientific Laboratory/Los Alamos National Laboratory at different times is designated “Los Alamos” in this paper) in support of the eventual H-bomb program. We survey the historical origins of the thermonuclear program, what was known of fusion reactions at the outbreak of the war, and the remarkable breakthroughs involving particularly the prospect of deuterium-tritium (DT) reactions conducted during the war, and we summarize the papers in this volume. Much of the nuclear fusion technical history presented herein has not been previously reported. Papers describe aspects of fusion science during these days, on shock hydrodynamics and on electron-radiation coupling, and on nuclear physics including the discoveries of resonances in both the DT cross section and in the lithium tritium-breeding cross section. Three papers follow our colleague Mark Paris’s finding Arthur Ruhlig’s 1938 paper on the first observation of DT fusion: one on how it influenced subsequent Manhattan Project research, another on a modern calculation of that historic experiment, and a third that has repeated the experiment using modern experimental capabilities. Other papers discuss how the first H-bomb test, Ivy Mike, led to the discovery of the new elements einsteinium and fermium and how the DT fusion processes played a key role in our universe’s development after the Big Bang. We also present a paper that analyzes the pioneering Cambridge University 1934 experiment by Marcus Oliphant, Paul Harteck, and Ernest Rutherford where deuterium-deuterium fusion was first observed and that describes how Ernest Lawrence missed identifying fusion in 1933. Finally, we present a summary of early concepts for controlled fusion energy that grew out of wartime discussions at Los Alamos. The papers show how J. Robert Oppenheimer played a leading technical role in the early developments of the H-bomb, before his later opposition—our first paper in this issue addresses the U.S. Department of Energy’s 2022 vacation of the earlier 1954 decision to revoke his security clearance.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2024

Solid State Quantum Refrigeration Superconducting, Absorption and Measurement Based (Final Technical Report)

During this DOE grant, DE-SC0017890, in place for the past six years, all proposed research was carried out and published in peer-reviewed papers, as well as other projects that emerged during the research. In that effort the research team accomplished all proposed research, as well as many closely related research projects discovered and conceived of during the grant. These works included “Efficient Quantum Measurement Engines”, a work published in Physical Review Letters, giving a theory of quantum measurement-based engines, which uses quantum measurement as a resource. These engines are designed to efficiently convert energy from the stochastic quantum measurement process into useful work. Further publications include “Experimental Realization of a Quantum Dot Energy Harvester”, a joint theory and experimental work in collaboration with the group of Charles Smith in Cambridge, UK, as well as long time theoretical collaborators, Rafael Sánchez and Björn Sothmann. This work, featured as an Editor’s Suggestion in Physical Review Letters, realized an earlier theoretical proposal of ours, whereby two resonant tunneling quantum dots are connected to a central electronic cavity that is heated by a hot energy source. We also published “Superconducting Quantum Refrigerator: Breaking and Rejoining Cooper Pairs with Magnetic Field Cycles” a work done in collaboration with experimentalist Francesco Giazotto from ENS Pisa, Italy, which also resulted in a patent. This paper, published in Phys. Rev. Applied, advanced the concept of a cyclic fridge based on the normal/superconducting phase transition together with layered materials separated by tunnel junctions. We also completed the proposed research on a heat transistor, publishing “Thermal transistor and thermometer based on Coulomb-coupled conductors”, carried out as a collaboration between my group and theorists Splettstoesser (Lund U., Sweden), Sothmann (U. Duisburg-Essen, Germany), and Sánchez (U. Autónoma de Madrid, Spain). We carried out an analysis of a quantum coupled to a quantum point contact as a sensitive thermometer and heat transistor. We found the optimal statistical estimator for the temperature and compared it with experiments on the same type of devices. We also investigated autonomous quantum absorption refrigerators using quantum dots to cool by using a very hot thermal reservoir to drive heat between two other reservoirs. In the article “Quantifying the quantum heat contribution from a driven superconducting circuit”, we demonstrated that for a driven superconducting circuit, we showed heat flow provided by a hot source to the qubit can be switched on and off by varying external parameters, the frequency and the intensity of the driving. In the work “Stochastic thermodynamic cycles of a mesoscopic thermoelectric engine”, we reconsidered the autonomous thermoelectric heat engine in terms of underlying cycles. Rather than periodic behavior, the cycles were stochastic in nature. Nevertheless, by undertaking a graph theoretical analysis of the elementary transport processed, great quantitative and qualitative insight could be found. We also considered the quantum measurement process and showed that a quantum version of Maxwell’s demon could be related to the work extraction of a quantum system, closely related to arrow-of-time measures for quantum measurement, as described in our article “Thermodynamics of quantum measurement and Maxwell's demon's arrow of time”. This work was selected in Phys. Rev. A as an Editor’s Suggestion. A recent preprint titled “Cyclic Superconducting Quantum Refrigerators Using Guided Fluxon Propagation” accomplished an important piece of this grant: to propose a new kind of quantum refrigerator using the dynamics of fluxons in a type II superconductor. This invention envisioned a race-track type geometry where fluxons are confined. By applying a gradient of magnetic field together with electric current in a Corbino geometry, the circulating fluxons can actively cool a cold reservoir, realizing a new type of cyclic superconducting refrigerator. We also investigated the possibility of thermal control from different points of view. The application of quantum measurement to the system gives a new kind of control on the system of interest – we have pioneered this approach and shown that measurement can boost the thermal power of quantum engines as described in “Continuous measurement boosted adiabatic quantum thermal machines”. The ability to have heat flows on demand is an outstanding challenge, and we have provided new solutions to this problem in Thermal control across a chain of electronic nanocavities” for a chain of electron cavities using gating voltage control. The control methods using qubit/qubit coupling to create absorption fridges at their most fundamental level have also been developed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Adaptive lighting for streets and residential areas

Adaptive lighting is an approach to lighting application in which the lighting levels are controlled based on the needs of the users of the lighted environment. Such systems are enabled by the instant-on and dimming capabilities of solid-state lighting and have been shown to have the potential to reduce energy consumption by over 50%, both through the use of maintained lighting levels without over-lighting and dimming. This investigation considered the impact of adaptive lighting within Cambridge NA. The impact of adaptive lighting on crashes and crime was considered using both the timing of the installation of the LED system in a before-and-after comparison, as well as a comparison to a neighboring non-dimming city. Industry practitioners and the public were also surveyed. As a follow-on to the first analysis, a human factors experiment was performed to investigate if the lighting levels could be further refined to improve energy performance. Overall, the energy savings from the dimming system range from 55% initially to 36% at the end of the life of the luminaire system

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Aerosol Can Fireball Tests: Commodity Hazards in the Transportation Environment Phase 1 Report

This report describes a series of tests performed at Sandia’s burn site to better understand the behavior of aerosol commodities and their hazards in the transportation environment. This comes on the tail of a prior study on the use cases and historical hazards associated with aerosol commodities in the shipping environment (Cambridge Systematics Incorporated, CSI, 2020). It is also mindful of the National Fire Protection Agency NFPA30B standard for safe warehousing of aerosol commodities. Warehousing is different from transit because warehousing typically involves active suppression and mitigation measures not practical or relevant to the shipping environment. Transit also typically involves tighter packing and smaller enclosure spaces. The transportation hazard space has not been heavily studied in prior testing specifically aimed towards the ground, rail, and nautical shipping environments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Manhattan Project 1940s research on the prompt fission neutron spectrum

We describe how the prompt fission neutron spectrum (PFNS) was determined for the Manhattan Project at Los Alamos. Early work before World War II at American and British universities is described, together with theoretical work by Feather at Cambridge and Bethe at Los Alamos. As the Manhattan Project was being planned in 1942, two experiments on natural uranium were commissioned that proved to be influential: 1) An integral experiment at Chicago by Christy and Manley that accurately determined the average PFNS spectrum energy, 2.2 ± 0.2 MeV; 2) Bloch and Staub’s Stanford cyclotron measurement of the PFNS spectrum, which obtained an average energy of 1.70 ± 0.34 MeV. These two papers, previously unavailable outside of Los Alamos, are reproduced in the Supplementary Appendix. From these data, at the beginning of the project in 1943 Serber estimated an average 235 U PFNS energy of 2 MeV, and indeed this agrees with today’s best estimate. The challenges facing the scientists involved both the availability of only very small samples of enriched uranium and plutonium targets, and fast neutron detection technologies. During the project, 235 U and 239 Pu PFNS were measured by Nicodemus and Staub. These also proved to be quite accurate and gave an average spectrum energy of 2 MeV for 235 U. [This is not reproduced in the Appendix because it was published after the war in Physical Review 89, 1288 (1953)]. New methods were developed to enable more accurate measurements, and this paper describes how the PFNS was determined surprisingly well by 1945. We end by describing the post-war measurements in the 50s, including the PFNS data used by Ford and Wheeler in their simulations in 1951, the Bonner 1952 data, the seminal 1952 Watt paper with a new empirical parametrization of the PFNS, and the accurate PFNS measurement undertaken at Los Alamos by Cranberg et al. in 1956. We compare the measurements with our best understanding today as embodied in the Evaluated Nuclear Data File ENDF/B-VIII.0. Some images from historical documents in our Los Alamos National Security Research Center (NSRC) archives are shown.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2025

Analysis of Bis(trifluoromethylsulfonyl)imide Interactions with Metal Cations Through a Chemical Informatics Approach

Nominally weakly coordinating anions are useful for modulating the solubility and chemical properties of metal complexes, but identification and analysis of the systematics of the interactions of anions with cationic metal complexes has not received the attention it deserves. Here, a chemical informatics approach is demonstrated for identifying and quantitatively analyzing the ways that the bis(trifluoromethylsulfonyl)imide anion (TFSI) can interact with metal-containing species. An open access computer program (PyCIFTer) was developed to facilitate large-scale structural analysis of TFSI-containing species by utilization of experimental atomic coordinate data from single-crystal X-ray diffraction (XRD) studies obtained from the Cambridge Structural Database (CSD). PyCIFTer establishes a three-dimensional vector space from the raw atomic coordinates, generating acyclic, undirected graphs that are used to rapidly analyze the structural properties (bond lengths and angles) of TFSI in individual structures in sequential/batch fashion. The structures are sorted by PyCIFTer into groups based on pre-set and chemically sensible criteria, affording a comprehensive and systematic view of TFSI structural chemistry. This approach avoids tedious one-at-a-time interrogation of structures, a prospect unreasonable in this case, and many others of contemporary chemical relevance; there were over 1500 structures in the CSD containing TFSI as of November 2024. The results demonstrate that TFSI only rarely binds to cations in the solid state, favoring the formation of species in which TFSI is found in cations’ outer coordination spheres. The prospect of applying PyCIFTer to other moieties is also discussed. PyCIFTer is also schematically compared to the commercial CSD Python application programming interface (API). Taken together, this work demonstrates the usefulness of modular workflows for sequential/batch analysis of structural data from XRD, an approach that appears poised to accelerate the translation of legacy structural results into new chemical insights and hypotheses.

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

Hot Degenerates in the MCT Survey. III. A Sample of White Dwarf Stars in the Southern Hemisphere

Here, we present optical spectra of 144 white dwarfs detected in the Montreal–Cambridge–Tololo colorimetric survey, including 120 DA, 12 DB, 4 DO, 1 DQ, and 7 DC stars. We also perform a model atmosphere analysis of all objects in our sample using the so-called spectroscopic technique, or the photometric technique in the case of DC white dwarfs. The main objective of this paper is to contribute to the ongoing effort of confirming spectroscopically all white dwarf candidates in the Gaia survey, in particular in the southern hemisphere. All our spectra are made available in the Montreal White Dwarf Database.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

The Energetics of the Central Engine in the Powerful Quasar 3C 298

The compact steep-spectrum radio source 3C 298 (redshift of 1.44) has the largest 178 MHz luminosity in the Third Cambridge Revised Catalogue (3CR); its radio lobes are among the most luminous in the universe. The plasma state of the radio lobes is modeled with the aid of interferometric radio observations (in particular, the new Low Frequency Array observation and archival MERLIN data) and archival single-station data. It is estimated that the long-term time-averaged jet power required to fill these lobes with leptonic plasma is $\overline{Q}\,\approx 1.28\pm 0.51\times {10}^{47}\,\mathrm{erg}\,{{\rm{s}}}^{-1}$, rivaling the largest time-averaged jet powers from any quasar. Supporting this notion of extraordinary jet power is a 0.5–10 keV luminosity of ≈ 5.2 × 10 46 erg s –1 , comparable to luminous blazars, yet there is no other indication of strong relativistic beaming. We combine two new high signal-to-noise ratio optical spectroscopic observations from the Hobby-Eberly Telescope with archival Hubble Space Telescope, Two Micron All Sky Survey, and Galaxy Evolutionary Explorer data to compute a bolometric luminosity from the accretion flow of L bol ≈ 1.55 ± 0.15 × 10 47 erg s –1 . The ratio, $\overline{Q}/{L}_{\mathrm{bol}}\approx 1$, is the approximate upper limit for quasars. Characteristic of a large $\overline{Q}/{L}_{\mathrm{bol}}$, we find an extreme-ultraviolet (EUV) spectrum that is very steep (the "EUV deficit" of powerful radio quasars relative to radio-quiet quasars), and this weak ionizing continuum is likely a contributing factor to the relatively small equivalent widths of the broad emission lines in this quasar.

79 ASTRONOMY AND ASTROPHYSICS↗