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LY-CoV555, a SARS-CoV-2 spike protein–specific antibody, neutralizes SARS-CoV-2 and protects the airways of nonhuman primates against infection.
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The unanticipated discovery of recent ultra-high-resolution ion mobility spectrometry (IMS) measurements revealing that isotopomers-compounds that differ only in the isotopic substitution sites-can be separated has raised questions as to the physical basis for their separation. A study comparing IMS separations for two isotopomer sets in conjunction with theory and simulations accounting for ion rotational effects provides the first-ever prediction of rotation-mediated shifts. The simulations produce observable mobility shifts due to differences in gas–ion collision frequency and translational-to-rotational energy transfer. These differences can be attributed to distinct changes in the moment of inertia and center of mass between isotopomers. The simulations are in broad agreement with the observed experiments and consistent with relative mobility differences between isotopomers. These results provide a basis for refining IMS theory and a new foundation to obtain additional structural insights through IMS.
Accurate and comprehensive identification of residual glycerides in biodiesel is an important part of the fuel characterization, due to the impact of glycerides on the fuel physicochemical properties. However, analysis of bound glycerol in biodiesel samples faces challenges due to lack of readily available standards of structurally complex glyceride species in non-traditional biodiesel feedstocks, and a risk of misannotation in the presence of impurities in gas chromatographic separations. Here we evaluate methane and isobutane chemical ionization – single quadrupole mass spectrometry combined with high temperature gas chromatography separations for mapping monoacylglycerols, diacylglycerols and triacylglycerols in biodiesel. Unlike the electron impact ionization which produces mostly in-source fragments, isobutane chemical ionization spectra of tetramethylsilyl (TMS) derivatized monoacylglycerols and diacylglycerols are dominated by molecular ions and M-SiO(CH3)3+ ions, which provide important diagnostic information. We demonstrate the utility of isobutane chemical ionization in identifying structurally complex glycerolipid standards as well as species in biodiesel samples from different plant and animal feedstocks.
Abstract Understanding how tropical systems have responded to large-scale climate change, such as glacial-interglacial oscillations, and how human impacts have altered those responses is key to current and future ecology. A sedimentary record recovered from Lake Junín, in the Peruvian Andes (4085 m elevation) spans the last 670,000 years and represents the longest continuous and empirically-dated record of tropical vegetation change to date. Spanning seven glacial-interglacial oscillations, fossil pollen and charcoal recovered from the core showed the general dominance of grasslands, although during the warmest times some Andean forest trees grew above their modern limits near the lake. Fire was very rare until the last 12,000 years, when humans were in the landscape. Here we show that, due to human activity, our present interglacial, the Holocene, has a distinctive vegetation composition and ecological trajectory compared with six previous interglacials. Our data reinforce the view that modern vegetation assemblages of high Andean grasslands and the presence of a defined tree line are aspects of a human-modified landscape.
Our understanding of the climatic teleconnections that drove ice-age cycles has been limited by a paucity of well-dated tropical records of glaciation that span several glacial–interglacial intervals. Glacial deposits offer discrete snapshots of glacier extent but cannot provide the continuous records required for detailed interhemispheric comparisons. By contrast, lakes located within glaciated catchments can provide continuous archives of upstream glacial activity, but few such records extend beyond the last glacial cycle. Here a piston core from Lake Junín in the uppermost Amazon basin provides the first, to our knowledge, continuous, independently dated archive of tropical glaciation spanning 700,000 years. We find that tropical glaciers tracked changes in global ice volume and followed a clear approximately 100,000-year periodicity. An enhancement in the extent of tropical Andean glaciers relative to global ice volume occurred between 200,000 and 400,000 years ago, during sustained intervals of regionally elevated hydrologic balance that modified the regular approximately 23,000-year pacing of monsoon-driven precipitation. Millennial-scale variations in the extent of tropical Andean glaciers during the last glacial cycle were driven by variations in regional monsoon strength that were linked to temperature perturbations in Greenland ice cores; these interhemispheric connections may have existed during previous glacial cycles.
Specialized computational chemistry packages have permanently reshaped the landscape of chemical sciences by providing tools to support and guide the experimental effort and for prediction of chemical and materials properties. In this regard, a special role has been played by electronic structure packages where complex chemical and materials processes can be modeled using first-principle-driven methodologies. Over the last few decades, the rapid development of computing technologies and a tremendous increase in computational power has offered a unique chance to study complex chemical transformations using sophisticated and predictive many-body techniques to describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, a critical role has been played by novel parallel algorithms capable of taking advantage of computational resources to address polynomial scaling of electronic structure methods. NWChem was among the first electronic structure codes that focused on delivering scalable performance for electronic structure simulations. Herein, we briefly review the NWChem suite of computational codes including its history, design principles, parallel tools, current capabilities, outreach and outlook.
The Deep Underground Neutrino Experiment (DUNE) is an international flagship venture to unlock the mysteries of neutrinos. Hosted at the Sanford Underground Research Facility (SURF) and supported by the Long-Baseline Neutrino Facility (LBNF), DUNE relies on nearly 75,000 tonnes of ultrapure liquid argon (LAr) housed in state-of-the-art cryostats. Transporting such vast quantities of LAr to its destination a mile underground in Lead, SD, is a logistical and engineering challenge. The process begins with securing large quantities of liquid argon from suppliers located far from the site, with major sources situated near Houston, TX and Chicago, IL. The receiving facility, located atop a mountain with steep, often snow-covered access roads, provides limited maneuverability for trucks and can only handle two deliveries simultaneously. The facility serves as an entry point for argon to the greater LBNF cryogenic system. It is furnished with truck unloading stations, limited buffer storage of some 280 tonnes capacity, and vaporizers. The last are crucial for converting liquid argon into gas for transfer down the Ross Shaft, eliminating the need for cryogens in the vertical pipeline. These constraints, along with other operational factors, cap the delivery rate at 70 tonnes per day. Once underground, the argon is purified and recondensed before filling the cryostats. This roadmap outlines the integrated supply chain and cryogenic systems that enable the delivery of LAr to support DUNE’s groundbreaking physics research.
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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.
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.
Results and lessons from three years of commissioning and operations of the cryogenic and purificationsystems of the ICARUS neutrino detector installed at the Fermilab are described. The detector uses liquid argon stored in two separate containers of about 275 m 3 each. The liquid argon must be kept in very stable thermal conditions, and the contamination of electronegative impurities must be consistently kept at small fractions of parts per billion. Since its fill in early 2020, the detector has been commissioned and then operated in neutrino beams at Fermilab for the search of sterile neutrinos and measurements of neutrino-argon cross sections. The results of operating the cryogenic and purification systems and lessons learned, including challenges in reaching the design electron lifetime in argon bath, operating and servicing liquid nitrogen and argon circulation pumps, argon condensers and purifiers, are described. Plans for future operations and list of recommendations are presented.
Results from commissioning and first year of operations of the cryogenic system of the Short-Baseline Neutrino Detector (SBND) and its membrane cryostat installed at the Fermi National Accelerator Laboratory are described. The SBND detector is installed in a 200 m$^3$ membrane cryostat filled with liquid argon, which serves both as target and as active media. For the correct operation of the detector, the liquid argon must be kept in very stable thermal conditions while the contamination of electronegative impurities must be consistently kept at the level of small fractions of parts per billion. The detector is operated in Booster Neutrino Beams (BNB) at Fermilab for the search of sterile neutrinos and measurements of neutrino-argon cross sections. The cryostat and the cryogenic systems also serve as prototypes for the much larger equipment to be used for the LBNF/DUNE experiment. Since its installation in 2018-2023 and cooldown in spring of 2024, the cryostat and the cryogenic system have been commissioned to support the detector operations. The lessons learned through installation, testing, commissioning, cooldown, and initial operations are described.
Detailed experimental studies of oxygen capture in the argon purification process using activated-copper on alumina and layered double hydroxide (LDH) were carried out, and the results were compared to the BASF commercial copper material Cu-0226 S performance. Here, we report the following main findings: i) the desired crystal structures for the studied materials were obtained after the synthesis process, ii) the use of the LDH structure promoted greater dispersion of the CuO phase when compared to BASF commercial catalyst, iii) alumina impregnated with copper demonstrated a similar result as the BASF sample for O 2 capture, and iv) among the three samples evaluated, the LHD sample demonstrated the best results regarding oxygen capturing performance becoming a promising structure for further studies.
DUNE is an international experiment dedicated to addressing some of the questions at the forefront of particle physics and astrophysics, including the mystifying preponderance of matter over antimatter in the early universe. The dual-site experiment will employ an intense neutrino beam focused on both a near detector and a cryogenic far detector. The DUNE far detector implements liquid argon time-projection chamber (LArTPC) technology, and combines many tens-of-kilotons of fiducial mass with sub-centimeter spatial resolution to collect neutrino events and image them with high precision. Given its size, this detector will be implemented as a set of up to four modules, each of which will require its own cryostat that will contain approximately 17.5 metric kilotons of ultra-pure liquid argon (LAr). The cryogenics infrastructure to support the detector modules includes systems to receive, transfer, store, purify, and maintain the LAr. This design report describes the cryostats and the cryogenics infrastructure required for the first two detector modules; this infrastructure is designed to support expansion to up to four far detector modules.
The Long-Baseline Neutrino Facility (LBNF) situated at the Sanford Underground Research Facility (SURF) in Lead, South Dakota, serves as the host for the Deep Underground Neutrino Experiment (DUNE), employing cryostats with nearly 70,000 metric tons of high purity liquid argon (LAr). The integrity of LAr quality is pivotal in determining the electron lifetime within DUNE, directly impacting its signal-to-noise ratio. Specifically, Far Detector 1 (FD-1) in cryostat 1 requires an electron lifetime over 3 ms within its 3.5 m drift, corresponding to less than 100 parts-per-trillion (ppt) Oxygen equivalent contamination. Far Detector 2 (FD-2) in cryostat 2 demands over 6 ms electron lifetime within its 6.0 m drift, corresponding to less than 50 ppt Oxygen equivalent contamination. Nitrogen (N2) absorption of LAr scintillation light, known as quenching, necessitates N2 contamination in LAr to remain below 1 ppm to minimize photon loss and enhance energy reconstruction. Studies indicate that at 1 ppm N2, approximately 20% of scintillation light is lost, highlighting the importance of minimizing N2 contamination. Brazil State University of Campinas's (UNICAMP) contribution to LBNF focuses on developing argon purification and regeneration for DUNE FD-1 and FD-2. To that effect, they constructed a test facility to perform studies on LAr purification at a smaller scale, the Purification Liquid Argon Cryostat (PuLArC) with approximately 90 liters of LAr. One of the filtration materials was considered and tested Li-FAU molecular sieve. Value engineering on argon purification media was conducted, leading to the identification of Li-FAU zeolite's ability to effectively capture N2 impurities during LAr circulation. Testing at UNICAMP's PuLArC facility demonstrated that 1 kg of Li-FAU is capable of reducing N2 contamination from 20-50 ppm to 0.1-1.0 ppm within 1-2 hours of circulation. In October 2023, testing at the Iceberg cryostat in Fermilab's Noble Liquid Test Facility (NLTF), with approximately 2,625 liters of LAr, confirmed the efficacy of 3 kg of Li-FAU in reducing N2 contamination from ~ 5 ppm of injected N2 down to less than 1 ppm over 96-hour cycles, showcasing its potential for larger-scale LAr cryostats. Further tests are planned to validate Li-FAU's use as a possible alternative to Molecular Sieve 4A in LBNF-DUNE and related liquid argon experiments. This contribution will describe how the research was performed and present the test setups and results in detail. This advancement not only has the potential to enhance DUNE's precision but also to elevate liquid argon experiments globally, showcasing the power of international scientific collaboration.
Ensuring High-Purity Liquid Argon for the LBNF FDC: Collaborative Cryogenics Research Between UNICAMP and Fermilab R. Doubnik1, M. Adamowski1, F. de M. Blaszczyk1, A. Hahn1, D. Montanari1, R. Mrowca1, Z. West1, C. Adriano2, T. P.M. Alegre2, D. Correia2, A. A. B. Machado2, E. Segreto2, R. G. Gonçalves3, E. M. Assaf6, J. M. Assaf3, D. Cardoso3, M. B. Fontes4, H. Da Motta4, D. Noriler5, P. J. G. Pagliuso2. 1 Fermi National Accelerator Laboratory, PO Box 500, Batavia IL 60510, United States. 2 “Gleb Wataghin” Institute of Physics, UNICAMP, Campinas-SP, 13083-859, Brazil. 3 CPqMAE - Research Center on Advanced Materials and Energy, Federal University of São Carlos (UFSCar), São Carlos, 13565-905, Brazil. 4 The Brazilian Center for Research in Physics (CBPF), Rio de Janeiro-RJ, 22290-180, Brazil. 5 School of Chemical Engineering, UNICAMP, Campinas-SP, 13083-859, Brazil. 6 São Carlos Institute of Chemistry, University of São Paulo, São Carlos-SP, 13566-590, Brazil. Email: rdoubnik@fnal.gov Abstract. The Long-Baseline Neutrino Facility (LBNF) located at the Sanford Underground Research Facility (SURF) in Lead, South Dakota, hosts the Deep Underground Neutrino Experiment (DUNE). This experiment employs cryostats containing nearly 70,000 metric tons of high-purity liquid argon (LAr). Ensuring LAr purity is critical for achieving the required electron lifetime, which directly impacts the experiment’s signal-to-noise ratio. The Horizontal Drift (HD) detector demands an electron lifetime exceeding 3 ms within its 3.5 m drift, equivalent to less than 100 parts-per-trillion (ppt) Oxygen contamination, while the Vertical Drift (VD) detector requires over 6 ms electron lifetime within its 6.0 m drift, corresponding to less than 50 ppt Oxygen contamination. To mitigate Nitrogen (N2) quenching of scintillation light, N2 contamination must remain below 1 ppm, as higher levels can result in up to a 20 % loss of light. The Brazil State University of Campinas (UNICAMP) significantly contributes to LBNF FDC through the development of argon purification and regeneration systems for HD and VD cryostats. UNICAMP designed and constructed the Purification Liquid Argon Cryostat (PuLArC), a small-scale test facility holding approximately 90 liters of LAr. Tests using PuLArC demonstrated that 1.2 kg of Li-FAU zeolite could reduce N₂ contamination from 20-50 ppm to 0.1-1.0 ppm within 1-2 hours. Tests at Fermilab’s Iceberg cryostat (2,596 liters) confirmed scalability, with 3 kg of Li-FAU reducing N₂ contamination from ~5 ppm to <1 ppm over 96 hours cycles without active circulation. This presentation will detail the research methods, test setups, and results, showcasing the potential of Li-FAU as an alternative to Molecular Sieve 4A for large-scale LAr systems. This advancement enhances DUNE's precision and demonstrates the impact of international collaboration on cryogenic research.
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