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At least 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
NASA NTRS2019

Astrochemical Bistability: Autocatalysis in Oxygen Chemistry

The origin of bistable solutions in the kinetic equations describing the chemistry of dense interstellar clouds is explained as being due to the autocatalysis and feedback of oxygen nuclei from the oxygen dimer (O2). We identify four autocatalytic processes that can operate in dense molecular clouds, driven respectively by reactions of H+, He+, C+, and S+ with O2. We show that these processes can produce the bistable solutions found in previous studies, as well as the dependence on various model parameters such as the helium ionization rate, the sulfur depletion and the H+ electron recombination rate. We also show that ion–grain neutralizations are unlikely to affect the occurrence of bistability in dense clouds. It is pointed out that many chemical models of astronomical sources should have the potential to show bistable solutions.

Dufour, Gwenaelle C.↗
NASA NTRS2020

Validation of SAGE III/ISS Solar Ozone Data with Correlative Satellite and Ground Based Measurements

The Stratospheric Aerosol and Gas Experiment III on the International Space Station (SAGE III/ISS) was launched on February 19, 2017 and began routine operation in June 2017. The first two years of SAGE III/ISS (v5.1) solar ozone data were evaluated by using correlative satellite and ground-based measurements. Among the three (MES, AO3, and MLR) SAGE III/ISS solar ozone products, AO3 ozone shows the best accuracy and precision, with mean biases less than 5% for altitudes ~15–55 km in the mid-latitudes and ~20–55 km in the tropics. In the lower stratosphere and upper troposphere, AO3 ozone shows high biases that increase with decreasing altitudes and reach ~10% near the tropopause. Preliminary studies indicate that those high biases primarily result from the contributions of the oxygen dimer (O4) not being appropriately removed within the ozone channel. The precision of AO3 ozone is estimated to be ~3% for altitudes between 20 and 40 km. It degrades to ~10–15% in the lower mesosphere (~55 km), and ~20–30% near the tropopause. There could be an altitude registration error of ~100 meter in the SAGE III/ISS auxiliary temperature and pressure profiles. This, however, does not affect retrieved ozone profiles in native number density on geometric altitude coordinates. In the upper stratosphere and lower mesosphere (~40–55 km) the SAGE III/ISS (and SAGE II) sunset ozone values are systematically higher than sunrise data by ~5–8% which are almost twice larger than what observed by other satellites or model predictions. This feature needs further study.

H J Wang↗
NASA NTRS2019

Astrochemical Bistability: Autocatalysis in Oxygen Chemistry

The origin of bistable solutions in the kinetic equations describing the chemistry of dense interstellar clouds is explained as being due to the autocatalysis and feedback of oxygen nuclei from the oxygen dimer (O2).We identify four autocatalytic processes that can operate in dense molecular clouds, driven respectively by reactions of H+, He+, C+, and S+ with O2. We show that these processes can produce the bistable solutions found in previous studies, as well as the dependence on various model parameters such as the helium ionization rate, the sulfur depletion and the H+3 electron recombination rate. We also show that iongrain neutralizations are unlikely to affect the occurrence of bistability in dense clouds. It is pointed out that many chemical models of astronomical sources should have the potential to show bistable solutions. It is pointed out that many chemical models of astronomical sources should have the potential to show bistable solutions.

Gwenaelle Dufour↗
NASA NTRS2019

Astrochemical Bistability: Autocatalysis in Oxygen Chemistry

The origin of bistable solutions in the kinetic equations describing the chemistry of dense interstellar clouds is explained as being due to the autocatalysis and feedback of oxygen nuclei from the oxygen dimer (O2).We identify four autocatalytic processes that can operate in dense molecular clouds, driven respectively by reactions of H(+), He(+), C(+), and S(+) with O2. We show that these processes can produce the bistable solutions found in previous studies, as well as the dependence on various model parameters such as the helium ionization rate, the sulfur depletion and the H3(+) electron recombination rate. We also show that ion–grain neutralizations are unlikely to affect the occurrence of bistability in dense clouds. It is pointed out that many chemical models of astronomical sources should have the potential to show bistable solutions.

Gwénaëlle Dufour↗
NASA NTRS2019

Astrochemical Bistability: Autocatalysis in Oxygen Chemistry

The origin of bistable solutions in the kinetic equations describing the chemistry of dense interstellar clouds is explained as being due to the autocatalysis and feedback of oxygen nuclei from the oxygen dimer (O2). We identify four autocatalytic processes that can operate in dense molecular clouds, driven respectively by reactions of H+, He+, C+, and S+ with O2. We show that these processes can produce the bistable solutions found in previous studies, as well as the dependence on various model parameters such as the helium ionization rate, the sulfur depletion and the ${{\rm{H}}}_{3}^{+}$ electron recombination rate. We also show that ion–grain neutralizations are unlikely to affect the occurrence of bistability in dense clouds. It is pointed out that many chemical models of astronomical sources should have the potential to show bistable solutions.

astrochemistry – ISM: abundances – ISM: molecules ↗
NASA NTRSDate not supplied

Mixed-Domain Charge Transport in S-Se Alloys as a Li-S Battery Cathode Material

Lithium-sulfur batteries are emerging candidate systems for the next-generation long-range electric aircraft application owing to their potential to deliver high energy density per weight. Their cathodes are to be made primarily with sulfur, but sulfur by itself has much too low electron conductivity to serve as a useful cathode. An idea that has been suggested to overcome this bottleneck is to alloy sulfur with selenium in the hope that electron mobility, which is thought to improve charge transport at some expense of increased weight and reduced energy density. However, understanding of these alloy structures and their transport mechanism is insufficient, and electron mobility at varying degrees of selenium content is not well charted, which are critical for determining the optimum selenium content and testing whether this strategy is generally feasible. The difficulty of computationally characterizing these alloy systems is rooted in the structure. The structures of both sulfur and selenium exhibit eight-atom rings that pack together in various orientations to form their respective crystals. For one, because these crystals (and presumably their alloys as well) feature multiple polymorphs such that their structural coherence is rather unclear. Secondly, these are also relatively large systems (32 atoms per cell) with low-symmetry, which complicate computation both in terms of accuracy and efficiency. Thirdly, such semi-molecular, semi-crystalline structures lead to a combination of band-transport characteristics and hopping-transport characteristics, each of which is a domain with its own physics and set of computational, theoretical challenges. In addition, there is a general dearth of experimental transport data for sulfur-selenium alloys. In this study, we make a comprehensive attempt to tackle this problem using a wide array of first-principles methods. We generate special quasirandom structures to simulate alloy structures, and compute their first-principles Raman spectra for comparison with experimental data to ensure their structural soundness. We then proceed to use recently developed, state-of-the-art tool (AMSET) in order to efficiently compute electronic mobilities under band transport of pure sulfur, pure selenium, as well as their alloys of various compositions at a reasonable accuracy. We then sample numerous dimer configurations of nearest-neighbor eight-atom-ring-pairs and compute electronic hopping rates between them, which yields hopping mobility. A combination of these efforts lead to a general mapping of electron transport behaviors throughout the alloy range. Preliminary results show that introduction of selenium into sulfur initially damages electron mobility due to disorder but eventually improves it beyond that of pure sulfur with additional selenium content, ultimately peaking at the pure-selenium limit. Band transport dominates for holes in sulfur and electrons in selenium, but in all other cases, hopping transport is dominant. Ongoing efforts include determination of charge concentration and conductivity, as well as performing multiphysics modeling to determine the optimum selenium content for best tradeoff between conductivity and energy density for aircraft range.

Junsoo Park↗
NASA NTRS2022

Overcoming Universal Restrictions on Metal Selectivity by Protein Design

Selective metal coordination is central to the functions of metalloproteins:1,2 each metalloprotein must pair with its cognate metallocofactor to fulfl its biological role3 . However, achieving metal selectivity solely through a three-dimensional protein structure is a great challenge, because there is a limited set of metal-coordinating amino acid functionalities and proteins are inherently fexible, which impedes steric selection of metals3,4 . Metal-binding afnities of natural proteins are primarily dictated by the electronic properties of metal ions and follow the Irving–Williams series5 (Mn2+ < Fe2+ < Co2+ < Ni2+ Zn2+) with few exceptions6,7 . Accordingly, metalloproteins overwhelmingly bind Cu2+ and Zn2+ in isolation, regardless of the nature of their active sites and their cognate metal ions1,3,8 . This led organisms to evolve complex homeostatic machinery and non-equilibrium strategies to achieve correct metal speciation1,3,8–10. Here we report an artifcial dimeric protein, (AB)2, that thermodynamically overcomes the Irving–Williams restrictions in vitro and in cells, favouring the binding of lower-Irving–Williams transition metals over Cu2+, the most dominant ion in the Irving–Williams series. Counter to the convention in molecular design of achieving specifcity through structural preorganization, (AB)2 was deliberately designed to be fexible. This fexibility enabled (AB)2 to adopt mutually exclusive, metal-dependent conformational states, which led to the discovery of structurally coupled coordination sites that disfavour Cu2+ ions by enforcing an unfavourable coordination geometry. Aside from highlighting fexibility as a valuable element in protein design, our results illustrate design principles for constructing selective metal sequestration agents.

Tae Su Choi↗
NASA NTRS2024

Launch Complex 39A, SWMU 008 2023 Long-Term Monitoring Report Kennedy Space Center, Florida

The 2023 Long-Term Monitoring (LTM) Report (LTMR) presents the annual and semi-annual groundwater monitoring results for Launch Complex 39A (LC39A), Solid Waste Management Unit (SWMU) 008, at Kennedy Space Center (KSC), Florida. The reporting period covered under this LTMR is from January to December 2023, and represents the first year of site-wide monitoring following Air Sparge (AS) system shutdown at the end of 2022. AS system operation at LC39A began operation in 2015. The AS system consisted of a total of 173 AS wells ranging in depth from 11 to 37 feet below land surface. The overall remedial objective for the AS Interim Measure was to actively decrease concentrations of COCs to less than their respective Florida Department of Environmental Protection Natural Attenuation Default Concentrations, so that LC39A can transition into an LTM program. This objective was achieved in 2022, with 2023 marking Year 1 of the LTM program to monitor the residual groundwater plume. VOC results indicate that COC concentrations have continued to decrease or stabilize, with no rebound observed since AS system shutdown. Vinyl chloride was the only COC detected above its GCTL, with the highest concentration detected at 8.0 μg/L. PFAS results detected 15 different PFAS compounds (out of 32 analyzed) between the six monitoring wells sampled. Two PFAS compounds, perfluorooctanesulfonic acid (PFOS) and perfluorooctanoic acid (PFOA), currently have FDEP Provisional GCTLs of 70 nanograms per liter (ng/L). PFOS was detected in one of the six samples above the FDEP Provisional GCTL at a concentration of 200 ng/L. PFOA was not detected above the FDEP Provisional GCTL in any of the six samples. PFOS and PFOA also currently have United States Environmental Protection Agency (USEPA) Maximum Contaminant Levels (MCLs) of 4 ng/L. PFOS was detected in all six samples above the USEPA MCL. PFOA was detected in three of the six samples above the USEPA MCL. Three other PFAS compounds, perfluorohexanesulfonic acid (PFHxS), perfluoro-n-nonanoic acid (PFNA), and hexafluoropropylene oxide dimer acid (GenX), currently have USEPA MCLs of 10 ng/L. PFHxS, PFNA, and GenX were not detected at concentrations greater than their respective USEPA MCLs in any of the six wells. Additional PFAS sampling will occur as part of a PFAS Site Assessment to be conducted in the future. Based on Year 1 LC39A LTM results, recommendations for 2024 are to continue with the second year of LTM in 2024 with the same monitoring well network as Year 1 (18 wells). The three wells that were on a semi-annual schedule will transition to an annual schedule to align with the remaining wells. The next annual event is scheduled for May 2024. The three wells that were found to be inadvertently destroyed will be properly abandoned and a replacement well in the vicinity of former monitoring well 21ST-MW0030I will be installed. This new well will be added to the LTM sampling plan upon installation.

Deborah M. Wilson↗
NASA NTRS2024

Launch Complex 39B, SWMU 009, 2023 Performance Monitoring and Air Sparge Expansion Construction Completion Report, Kennedy Space Center, Florida

The 2023 Performance Monitoring and Construction Completion Report (PM-CCR) presents the findings, observations, and results for Air Sparging (AS) operations and expansion activities, as well as sitewide groundwater monitoring for Launch Complex 39B (LC39B), Solid Waste Management Unit (SWMU) 009, at Kennedy Space Center (KSC), Florida. The reporting period for activities covered under this PM-CCR is from January 1, 2023, to December 31, 2023. At LC39B, AS operations began in 2017 in the area west of the launch pad, in the liquid oxygen (LOX) tank area located northwest of the launch pad, and in an area outside of the perimeter fence to protect nearby Outstanding Florida Waters (OFW). The LC39B AS system was installed with 279 AS wells to depths ranging from 23 to 60 feet below land surface (bls), including the sump, correlating to top of screen depths ranging from 20 to 57 feet bls. In December 2022, a total of 22 AS wells were abandoned to support launch pad crane operations, and in November 2023, the system was expanded with five additional AS wells installed to 13 or 17 feet bls near the LOX tank. The remedial objective of the LC39B AS Interim Measure (IM) is to actively decrease concentrations of contaminants of concern (COCs) in groundwater, specifically trichloroethene (TCE), cis-1,2-Dichloroethene (cDCE), and vinyl chloride (VC), to less than their respective Natural Attenuation Default Concentrations (NADCs), so LC39B can transition into a Long-Term Monitoring (LTM) program. This PM-CCR presents the following information for LC39B: • AS system operations and maintenance (O&M) (Year 7 of operation) from January 2023 to December 2023, to include AS trailer relocation in March 2023 and subsequent replacement and re-start in June 2023. • Construction completion details for AS system expansion, which included installation of five new AS wells and one new monitoring well in November 2023. As part of expansion activities, soil samples were also collected for petroleum analysis; no exceedances were identified, and no further investigation for petroleum is warranted. • Performance monitoring results for groundwater sampling events conducted in May/June 2023 (30 wells) and November 2023 (31 wells) in the AS IM area and in the Low Concentration Plume (LCP) areas located north and east of the launch pad for volatile organic compound (VOC) analysis. • Sampling results for one monitoring well, LOX-IW0012S, which is sampled for aluminum on an annual basis (May/June 2023). This well was resampled in November 2023 for both total and dissolved aluminum. Due to a communication error with the laboratory, the May/June 2023 sample was analyzed for total aluminum only. • Groundwater sampling results for per- and polyfluoroalkyl substances (PFAS) collected from seven monitoring wells during the May/June 2023 event to further investigate the Former Sewage Treatment Plant #6 and Percolation Pond area, west of the launch pad. O&M and performance monitoring results show that the AS system at LC39B is operating as designed and meeting performance criteria. Overall runtime was 45 percent (%) during the reporting period (January to December), but the operational runtime was 78% during the timeframe when the system could run (June to December). The most significant downtime contributor was post-launch crane operations following the Artemis launch on November 16, 2022, which lasted until June 2023. During that timeframe, the AS trailer at LC39B was relocated to another KSC remediation site (Wilson Corners) and was subsequently replaced with the AS trailer from the Paint & Oil Locker (POL) remediation site at KSC to resume AS system operations. Performance monitoring results in the AS IM and LCP areas continue to show reduction in COC concentrations over time when compared to baseline levels. In 2023, only one monitoring well (MW0048) detected a COC exceeding its NADC (VC at 740 micrograms per liter [µg/L]), which marks the baseline result for this new well installed during system expansion. Across the rest of the site, VC concentrations have declined or remained stable during the 2023 sampling events. Excluding MW0048, the highest VC result in 2023 was during the May/June sampling event with a concentration of 63 µg/L at MW0032, which is located near MW0048 and the AS expansion area by the LOX tank. TCE was detected in select monitoring wells in the IM area in 2023, but only two locations exceeded the State of Florida Groundwater Cleanup Target Level (GCTL): MW0032 (21 µg/L in May/June 2023 and 9.1 µg/L in November 2023) and MW0036 (5.0 µg/L in November 2023). MW0036 is also located near the LOX tank, on the north side, where the AS system is still operational (Zone Z4). cDCE and trans-1,2-dichloroethene concentrations were less than laboratory method detection limits or their respective GCTLs in all wells sampled in 2023. Near the OFW located northwest of the launch complex, all COC concentrations were less than laboratory method detection limits from monitoring wells (MW0039, MW0040, and LOXTA0002S) sampled in 2023. Aluminum results from LOX-IW0012S, which has been sampled routinely since 2006, detected a total aluminum concentration of 3,900 µg/L during the May/June 2023 sampling event. Results from the November 2023 event detected 5,700 µg/L for total aluminum and 5,500 µg/L for dissolved aluminum. These concentrations slightly decreased from the previous year but remain relatively consistent with historical detections. Aluminum will continue to be sampled on an annual basis at this well as results still exceed the GCTL of 200 µg/L and the Upper Limit of the KSC Background Concentration of 280 µg/L. PFAS results detected nine different PFAS compounds (out of 32 analyzed) from seven wells sampled. Two PFAS compounds, perfluorooctanesulfonic acid (PFOS) and perfluorooctanoic acid (PFOA), currently have FDEP Provisional GCTLs of 70 nanograms per liter (ng/L). All seven samples collected resulted in concentrations less than the FDEP Provisional GCTLs for both PFAS compounds; no exceedances were observed. PFOS and PFOA also have assigned United States Environmental Protection Agency (USEPA) Maximum Contaminant Levels (MCLs) of 4 nanograms per liter (ng/L). None of the PFOS results exceeded the USEPA MCLs. PFOA was detected in two samples above the USEPA MCL at concentrations of 5.8 ng/L (ECS-IW0009I) and 5.5 ng/L (ECS-IW0009S). Three other PFAS compounds, perfluorohexanesulfonic acid (PFHxS), perfluoro-n-nonanoic acid (PFNA), and hexafluoropropylene oxide dimer acid (GenX), currently have USEPA MCLs of 10 ng/L. PFHxS, PFNA, and GenX were not detected at concentrations greater than their respective USEPA MCLs in any of the seven wells. PFAS compounds without FDEP Provisional GCTLs or USEPA MCLs were screened against USEPA RSLs. No other detections exceeded their respective USEPA RSLs. Additional PFAS sampling will be conducted as part of a future PFAS Site Assessment. Based on O&M activities and performance monitoring, the following is recommended for LC39B: • Continue with Year 8 AS system operation within Zone Z4, which includes the AS expansion area. Zone Z3, which has been off since 2018, should remain off as no rebound has been observed. Zones Z1 and Z2, which were turned off at the end of 2022, will remain shut down as monitoring well results have consistently been below GCTLs or have low-level detections with stable or decreasing trends (Meeting Minute 2402-M10, Decision 2402-D30). • Continue with performance monitoring in 2024 with the same monitoring well network as 2023, except with the addition of MW0048 in both semi-annual events. Baseline concentrations for this well were collected during the November 2023 performance monitoring event. Semi-annual sampling should be planned for the May 2024 and November 2024 timeframes (Meeting Minute 2402-M10, Decision 2402-D31). • Continue sampling monitoring well, LOX-IW0012S, for aluminum (total and dissolved) on an annual basis in May 2024. It is also recommended to re-develop this well prior to the next sampling event (Meeting Minute 2402-M10, Decision 2402-D32). The above recommendations for LC39B were presented at the February 2024 KSCRT Meeting, with Team consensus reached on the path forward. The contents of this PM-CCR were also presented at this meeting.

Deborah M Wilson↗
DOE OSTI2020

Quantitative intramolecular fission in oligoacenes, materials, and methods of use thereof

The present invention provides soluble, stable singlet fission (SF) compounds, compositions, materials, methods of their use, and methods for their preparation that provide efficient intramolecular singlet fission (iSF) and multiple excitons. The SF compound may be a dimer, an oligomer, or a polymer of polyoligoacenes, where for example, the compound achieves a triplet yield reaching about 200% per absorbed photon. In this system, SF does not depend on intermolecular inter-actions. Instead, SF is an intrinsic property of the molecule and therefore occurs independent of intermolecular interactions. Singlet fission has the potential to significantly improve the photocurrent in single junction solar cells and thus raise the Shockley-Queisser power conversion efficiency limit from about 33% to about 46% or greater. Quantitative SF yield at room temperature has only been observed in crystalline solids or aggregates of higher acenes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Controlled cyclization of peptoids to form chiral diketopiperazines

The present disclosure provides improved methods for controlled cyclization of peptoid dimers to form N,N′-2,5-diketopiperazines (N,N′-2,5-DKPs) with significant selectivity. In at least some examples, selectivity is based on a serendipitous conglomeration of slow exchange of amide rotamers, steric repulsion from the degree of α-substitution, and the geometric bulk of an amine nucleophile. By varying reaction conditions, the selectivity of the reaction and formation of a particular N,N′-2,5-DKP can be switched. The cyclization works in the presence of a variety of protection groups and diverse functionalities. The teachings herein provide techniques for synthesizing N,N′-2,5-DKPs that can be readily docked with drug candidates for shuttling across the blood brain barrier. This method provides a facile way to produce substituted DKPs containing groups ready for post-modification to include docking drug candidates.

Williams, Robert F.↗
DOE OSTI2023

Bioderived heat transfer fluids and methods of making the same

The present disclosure relates to a composition that includes a lignin-derived mixture that includes at least one of a dimer, a trimer, and/or a tetramer, where the composition is characterized by a thermal stability up to a maximum temperature between about 260° C. and about 300° C.

Thornburg, Nicholas Earl↗
DOE OSTI2023

Tutorial for Non-Orthogonal Configuration Interaction Fragment Studies Using GronOR

A brief tutorial is presented for the GronOR non-orthogonal configuration interaction application illustrating the download and build process, setting up calculations with OpenMolcas and GronOR, and a description of the file structure and input options. An overview of the computational workflow includes the generation of fragment wave functions and integrals with an adapted version of OpenMolcas, running GronOR calculations, and accounting for dynamic correlation corrections. Three end-to-end use cases are provided, representing a molecular dimer, an ion pair, and overlapping molecular fragments.

Straatsma, T.P.↗
DOE OSTI2024

Self-compensation of group-V acceptors in CdTe

Cadmium Telluride is at the core of an important thin-film technology for photovoltaics that is already commercially available, yet the CdTe-based solar cell efficiency remains limited at 22%, well below the theoretical limit of ~30%. Increasing the hole concentration is crucial for higher efficiency, and group-V elements such as As, P, and Sb are potential dopants as they are shallow acceptors. Nevertheless, group-V doped p-type CdTe often exhibits low doping activation, and the compensation source remains debated. Here, we performed hybrid density functional calculations with spin-orbit coupling to investigate possible sources of hole compensation in group-V doped CdTe. First, regarding possible self-compensation of the group-V dopants, we find that the formation of AX centers is unlikely since they are found to be unstable relative to the shallow acceptor forms. However, if the group-V dopants come in during growth (such as dimer molecules As2, P2, and Sb2), we find that the impurity atoms, which would occupy nearest neighbor sites, maintain the V-V bonds, limiting the hole density. For the native defects, our study reveals that Cd interstitial is the lowest energy donor defect in p-type CdTe. Still, it has a small migration barrier of 0.5 eV, making it highly mobile and unstable at room temperature. The Te vacancy is the next lowest formation energy donor. The migration barrier of 1.4 eV indicates that the Te vacancy is stable at room temperature. The antisite CdTe is also a donor, with low formation energy and stable at room temperature, potentially limiting the hole concentration. Our results, therefore, shed light on possible compensation centers and some guidance on how to avoid them.

14 SOLAR ENERGY↗
DOE OSTI2020

Solvothermal synthesis and solid-state characterization of metal-metal bonded tetracarboxylatoditechnetium(II,III) polymers

Investigations of solvothermal reactions with pertechnetate, [TcO 4 ] - , have produced four new low-valent Tc extended metal atom chain (EMAC) complexes with multiple metal-metal bonds. The thermal reaction of potassium pertechnetate with glacial acetic acid, under in-situ hydrogen production from the decomposition of sodium borohydride, yields purple elongated crystals determined to be tetraacetato ditechnetium (II,III) acetate (1), [Tc 2 (O 2 CCH 3 ) 4 (μ-O 2 CCH 3 ] n . Compound 1 was characterized by single crystal X-ray diffraction and its magnetic properties recorded between 10 and 300 K. Single crystal X-ray diffraction analysis of 1 indicates the Tc 2 +5 tetraacetato unit is linked by the carboxylate oxygens of the bridging acetate, similar to known chloride and bromide linkage polymers of composition [Tc 2 (μ-O 2 CCH 3 ) 4 Cl] n , and [Tc 2 (μ-O 2 CCH 3 ) 4 Br] n . Here, using the same synthetic method three similar compounds have been synthesized from propionic, benzoic and pivalic acid.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Selective deuteration of an RNA:RNA complex for structural analysis using small-angle scattering

The structures of RNA:RNA complexes regulate many biological processes. Despite their importance, protein-free RNA:RNA complexes represent a tiny fraction of experimentally determined structures. Here, we describe a joint small-angle X-ray and neutron scattering (SAXS/SANS) approach to structurally interrogate conformational changes in a model RNA:RNA complex. Using SAXS, we measured the solution structures of the individual RNAs and of the overall RNA:RNA complex. With SANS, we demonstrate, as a proof of principle, that isotope labeling and contrast matching (CM) can be combined to probe the bound state structure of an RNA within a selectively deuterated RNA:RNA complex. Furthermore, we show that experimental scattering data can validate and improve predicted AlphaFold 3 RNA:RNA complex structures to reflect its solution structure. In conclusion, our work demonstrates that in silico modeling, SAXS, and CM-SANS can be used in concert to directly analyze conformational changes within RNAs when in complex, enhancing our understanding of RNA structure in functional assemblies.

HIV-1 dimerization initiation site↗
DOE OSTI2022

High-Endurance Magneto-Electronic Switchable Molecular Electronic Crystal

Electrically switchable magnetic and electronic properties are promising for quantum sensing and information technology. Here, we report an electrically driven magnetic and electronic phase transition in molecular electronic crystal, potassium-7,7,8,8-tetracyanoquinodimethan, with the magneto-electric switching over 105 cycles at room temperature. Electron spin resonance study reveals the cooperative transition between spin and charge degrees of freedom. In addition, the mechanistic spectroscopy studies suggest the charges in an inhomogeneous conductor–insulator mixed state. Furthermore, the findings shown here suggest electrically controlled ordering in strongly correlated molecular crystal leads to dynamic magneto-electric switching, paving the way for developing molecular-based memory and switching devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗