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Discovery of [cis-3-({(5R)-5-[(7-Fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl}carbonyl)cyclobutyl]acetic Acid (TAK-828F) as a Potent, Selective, and Orally Available Novel Retinoic Acid Receptor-Related Orphan Receptor [gamma]t Inverse Agonist
Abstract not provided
Towards Elucidating Structure–Spectra Relationships in Rhamnogalacturonan II: Computational Protocols for Accurate 13C and 1H Shifts for Apiose and Its Borate Esters
Apiose is a naturally occurring, uncommon branched-chain pentose found in plant cell walls as part of the complex polysaccharide Rhamnogalacturonan II (RG-II). The structural elucidation of the three-dimensional structure of RG-II by nuclear magnetic resonance (NMR) spectroscopy is significantly complicated by the ability of apiose to cross-link via borate ester linkages to form RG-II dimers. Here, we developed a computational approach to gain insight into the structure–spectra relationships of apio–borate complexes in an effort to complement experimental assignments of NMR signals in RG-II. Our protocol involved structure optimizations using density functional theory (DFT) followed by isotropic magnetic shielding constant calculations using the gauge-invariant atomic orbital (GIAO) approach to predict chemical shifts. We evaluated the accuracy of 23 different functional–basis set (FBS) combinations with and without implicit solvation for predicting the experimental 1 H and 13 C shifts of a methyl apioside and its three borate derivatives. The computed NMR predictions were evaluated on the basis of the overall shift accuracy, relative shift ordering, and the ability to distinguish between dimers and monomers. We demonstrate that the consideration of implicit solvation during geometry optimizations in addition to the magnetic shielding constant calculations greatly increases the accuracy of NMR chemical shift predictions and can correctly reproduce the ordering of the 13 C shifts and yield predictions that are, on average, within 1.50 ppm for 13 C and 0.12 ppm for 1 H shifts for apio–borate compounds.
Benzoimidazolium-derived dimeric and hydride n-dopants for organic electron-transport materials: impact of substitution on structures, electrochemistry, and reactivity
1,3-Dimethyl-2,3-dihydrobenzo[ d ]imidazoles, 1H , and 1,1',3,3'-tetramethyl-2,2',3,3'-tetrahydro-2,2'-bibenzo[ d ]imidazoles, 1 2 , are of interest as n-dopants for organic electron-transport materials. Salts of 2-(4-(dimethylamino)phenyl)-4,7-dimethoxy-, 2-cyclohexyl-4,7-dimethoxy-, and 2-(5-(dimethylamino)thiophen-2-yl)benzo[ d ]imidazolium ( 1g–i + , respectively) have been synthesized and reduced with NaBH 4 to 1gH , 1hH , and 1iH , and with Na:Hg to 1g 2 and 1h 2 . Their electrochemistry and reactivity were compared to those derived from 2-(4-(dimethylamino)phenyl)- ( 1b + ) and 2-cyclohexylbenzo[ d ]imidazolium ( 1e + ) salts. E ( 1 + / 1 • ) values for 2-aryl species are less reducing than for 2-alkyl analogues, i.e., the radicals are stabilized more by aryl groups than the cations, while 4,7-dimethoxy substitution leads to more reducing E ( 1 + / 1 • ) values, as well as cathodic shifts in E ( 1 2 •+ / 1 2 ) and E ( 1H •+ / 1H ) values. Both the use of 3,4-dimethoxy and 2-aryl substituents accelerates the reaction of the 1H species with PC 61 BM. Because 2-aryl groups stabilize radicals, 1b 2 and 1g 2 exhibit weaker bonds than 1e 2 and 1h 2 and thus react with 6,13-bis(triisopropylsilylethynyl)pentacene ( VII ) via a “cleavage-first” pathway, while 1e 2 and 1h 2 react only via “electron-transfer-first”. 1h 2 exhibits the most cathodic E ( 1 2 •+ / 1 2 ) value of the dimers considered here and, therefore, reacts more rapidly than any of the other dimers with VII via “electron-transfer-first”. Crystal structures show rather long central C–C bonds for 1b 2 (1.5899(11) and 1.6194(8) Å) and 1h 2 (1.6299(13) Å).
Enhanced Component Performance Study: Motor-Driven Pumps 1998-2020
This report presents an enhanced performance evaluation of motor-driven pumps (MDPs) at U.S. commercial nuclear power plants. The data used in this study are based on the operating experience failure reports from calendar year 1998 through 2020 as reported in the Institute of Nuclear Power Operations (INPO) Industry Reporting and Information System (IRIS). The MDP failure modes considered for standby systems are fail to start (FTS), fail to run (FTR) for one hour of operation (FTR≤1H), FTR after one hour of operation (FTR>1H), and for normally running systems FTS and FTR. An eight-hour unreliability estimate is also calculated and trended. The component reliability estimates and the reliability data are trended for the most recent 10-year period while yearly estimates for reliability are provided for the entire study period. The following increasing trends were identified for MDPs for the most recent 10-year period: • Standby MDP frequency of start demands (demands per reactor year) • Standby MDP frequency of FTR≤1H hours (hours per reactor year) • Standby MDP frequency of FTR>1H hours • Normally running MDP frequency of run hours. The following decreasing trends were identified for MDPs for the most recent 10-year period: • Standby MDP FTR≤1H failure probability • Normally running MDP FTR failure rate • Standby MDP unavailability • Normally running MDP total unreliability (8-hour mission) • Standby MDP frequency of FTR≤1H events (failures per reactor year) • Normally running MDP frequency of FTR events.
Dataset_for_Molecular_Motion_Below_the_Glass_Transition_A_Solid-State_NMR_Study_of_Siloxane_Polymer_Dynamics Study
This dataset contains solid-state 1H and 13C NMR relaxometry data, differential scanning calorimetry (DSC) data, and size exclusion chromatography (SEC/GPC) data supporting the study of sub-glass-transition (sub-Tg) molecular dynamics in a composition- and sequence-controlled series of diphenyl-substituted polysiloxanes (PDMS, 14Ph, 33Ph, 50Ph, 67Ph, and 100Ph; 0–100% diphenylsiloxane content by mole).All solid-state NMR data were acquired on a 200 MHz Bruker Avance III HD spectrometer using a static 7 mm HX probe or a 4 mm HX probe under 4 kHz magic-angle spinning. Raw Bruker TopSpin experiment folders are included for: (1) variable-temperature 1H lineshape measurements used to determine linewidth (FWHM) as a function of temperature across the glass transition; (2) 1H T1 (saturation recovery with solid-echo detection), probing nanosecond-scale dynamics near the 1H Larmor frequency; (3) 1H T1rho (direct spin-lock, 62.5 kHz), probing microsecond-scale segmental dynamics; (4) 13C-detected Lee–Goldburg cross-polarization 1H T1rho (LGCPH T1rho) for 33Ph and 50Ph, resolving aromatic and aliphatic proton environments; and (5) 13C T1 relaxation for 33Ph and 50Ph. Differential scanning calorimetry data (TA Instruments DSC 25, −150 to +120 °C, up to +300 °C for 100Ph, 10 °C/min) are included for all six compositions and support the glass-transition temperatures in Table 1 and Figure 1. Size exclusion chromatography data (Agilent 1200 Series, PL-Gel 300 mixed-C column, THF mobile phase, polystyrene calibration standards) are included for the three synthesized copolymers (33Ph, 50Ph, 67Ph) and support the number-average molecular weights in Table 1. Processed data include per-composition relaxation-time summaries (Excel), curve-fitting and Bloembergen-Purcell-Pound (BPP) model analysis notebooks (Jupyter/Python), and Igor Pro (.pxp) master files used to generate the manuscript's figures.
Microseismic at HFTS2: A Story of Three Stimulated Wells
A microseismic data set was acquired at Hydraulic Fracturing Test Site 2 (HFTS2) in the Delaware Basin (Texas, USA) by the HFTS2 consortium as a part of data-collection program designed to help maximize the efficiency of hydraulic fracturing, understand the impacts of nearby depleted zones, and increase the production of hydrocarbons. Advanced methods of microseismic monitoring applied at HFTS2 include 1) native synchronization of five monitor arrays, 2) real-time location of microseismic events, 3) joint event hypocenter/ velocity-model inversion that locates microseismic events simultaneously with constructing azimuthally anisotropic velocity models, 4) high-resolution reservoir imaging, utilizing microseismic events as downhole sources. HFTS2 microseismic data set illustrated the influence of geologic complexity, variations in treatment designs, and the presence of parent wells on the efficiency of hydraulic fracturing. Three Wolfcamp wells, Boxwood 1H, 2H, and 4H, were stimulated sequentially, exhibiting very different patterns of microseismicity. When the Boxwood 1H well is stimulated, its toe stages quickly reacted to the presence of depleted Bitterroot section to the east of the Boxwood pad, extending microseismic events over 3,000 ft to the east. This behavior changes dramatically after the treatment passes the Bitterroot section at the toe, and the heel stages in 1H showed tight microseismic grouping around the stimulated well, indicative of treatment of virgin reservoir rock. The Boxwood 2H demonstrates this same pattern of behavior between the toe and heel stages of the well, suggesting that the depleted Bitterroot section remains easier to refracture than adjacent non-depleted rock. Microseismic activity associated with Boxwood 4H treatment is distinctly different from those in Boxwood wells 1H and 2H. The events generated during stimulation of 4H are hardly influenced by the depleted Bitterroot section and fill the space between the previously stimulated 1H and 2H wells. Altogether, microseismic patterns suggest that treatment fluids tend to find the weakest passages through geologic formations, and the relative well positions and treatment sequence have a significant impact on fracture geometry, as indicated by microseismic event locations.
Enhanced Component Performance Study: Motor Driven Pumps 1998–2022
This report presents an enhanced performance evaluation of motor-driven pumps (MDPs) at U.S. commercial nuclear power plants. The data used in this study are based on the operating experience failure reports from calendar year 1998 through 2022 as reported in the Institute of Nuclear Power Operations (INPO) Industry Reporting and Information System (IRIS). The MDP failure modes considered for standby systems are fail to start (FTS), fail to run (FTR) for one hour of operation (FTR=1H), FTR after one hour of operation (FTR>1H), and for normally running systems FTS and FTR. An eight-hour unreliability estimate is also calculated and trended. The component reliability estimates and the reliability data are trended for the most recent 10-year period while yearly estimates for reliability are provided for the entire study period. The following increasing trends were identified for MDPs for the most recent 10-year period: (1) Standby MDP frequency of start demands (demands per reactor year), (2) Standby MDP frequency of FTR=1H hours (hours per reactor year), (3) Standby MDP frequency of FTR>1H hours, and (4) Normally running MDP frequency of run hours. The following decreasing trends were identified for MDPs for the most recent 10-year period: (1) Standby MDP FTR=1H failure probability, (2) Normally running MDP FTR failure rate, (3) Standby MDP unavailability, (4) Standby MDP total unreliability (8-hour mission), and (5) Normally running MDP total unreliability (8-hour mission).
Enhanced Component Performance Study: Turbine Driven Pumps 1998–2022
This report presents an enhanced performance evaluation of turbine driven pumps (TDPs) at U.S. commercial nuclear power plants. The data used in this study are based on the operating experience failure reports from calendar year 1998 through 2022 as reported in the Institute of Nuclear Power Operations (INPO) Industry Reporting and Information System (IRIS). The TDP failure modes considered for standby systems are fail to start (FTS), fail to run (FTR) for one hour of operation (FTR=1H), FTR after one hour of operation (FTR>1H), and for normally running systems FTS and FTR. An eight hour unreliability estimate is also calculated and trended. The component reliability estimates and the reliability data are trended for the most recent 10 year period while yearly estimates for reliability are provided for the entire study period. No increasing trends were identified for TDPs for the most recent 10 year period: The following decreasing trends were identified for TDPs for the most recent 10 year period: • Standby TDP FTR>1H failure rate • Normally running TDP FTR failure rate • Standby TDP unavailability • Standby MDP total unreliability (8-hour mission) • Standby TDP frequency of start demands (demands per reactor year) • Standby TDP frequency of FTR=1H hours (hours per reactor year) • Standby TDP frequency of FTR>1H events (failures per reactor year) • Normally running TDP frequency of start demands • Normally running TDP frequency of run hours • Normally running TDP frequency of FTR events.
Local Interface Effects Modulate Global Charge Order and Optical Properties of 1T–TaS2/1H–WSe2 Heterostructures
1T-TaS2 is a layered charge density wave (CDW) crystal exhibiting sharp phase transitions and associated resistance changes. These resistance steps could be exploited for information storage, underscoring the importance of controlling and tuning the CDW states. Given the importance of out-of-plane interactions in 1T-TaS2, modulating interlayer interactions by heterostructuring is a promising method for tailoring CDW phase transitions. In this work, we investigate the optical and electronic properties of heterostructures comprising 1T-TaS2 and monolayer 1H-WSe2. By systematically varying the thickness of 1T-TaS2 and its azimuthal alignment with 1H-WSe2, we find that intrinsic moiré strain and interfacial charge transfer introduce CDW disorder in 1T-TaS2 and modify the CDW ordering temperature. Furthermore, our studies reveal that the interlayer alignment impacts the exciton dynamics in 1H-WSe2, indicating that heterostructuring can concurrently tailor the electronic phases in 1T-TaS2 and the optical properties of 1H-WSe2. This work presents a promising approach for engineering the optoelectronic behavior of heterostructures that integrate CDW materials and semiconductors.
Surface Hydroxyls of Imogolite Nanotubes Drive Distinct Structures and Mobility Differentiation of Nanoconfined Water
Abstract Nanoconfined fluids, particularly water, govern subsurface geochemistry, yet the molecular-level mechanisms by which mineral surfaces dictate confined water structure and mobility remain poorly resolved. Here, we combine solution- and solid-state proton (1H) NMR spectroscopy, NMR relaxometry, modulated-gradient spin–echo (MGSE) NMR diffusometry, infrared spectroscopy, and molecular dynamics simulations to demonstrate that surface hydroxyls drive the structural and dynamic differentiation of water in imogolite nanotubes. In saturated suspensions, we observe the coexistence of distinct water 1H environments, each exhibiting significantly reduced mobility, which we attribute to strong interactions with the imogolite surfaces. As more mobile water is removed, long-range water diffusivity in the fibrous solid samples slows to 1.6 × 10–10 m2·s–1 while local fluctuations increase to 3.4 × 10–8 m2·s–1, indicating a significant increase in molecular restriction through surface interactions. Together, our experiments reveal three coexisting populations with varied structures and mobilities, all distinct from liquid bulk water. We resolve a persistent solid-like interfacial layer strongly bound to surface hydroxyls, characterized by an unusually short T2 (<1 ms), and a very close effective 1H–1H distance of ∼1.55 Å between water and the inner-surface silanol group. An inner-core population occupying the inner cavity exhibits an intermediate dynamic regime with restricted axial diffusion, while outer-surface water associated with aluminum hydroxyls retains relatively higher mobility. These results experimentally substantiate a hierarchy of water populations in imogolite and show how surface chemistry dictates the structures and dynamics of confined water.
Gas phase formation of cyclopentanaphthalene (benzindene) isomers via reactions of 5- and 6-indenyl radicals with vinylacetylene
The tricyclic polycyclic aromatic hydrocarbons (PAHs) 3H-cyclopenta[a]naphthalene (C 13 H 10 ), 1H-cyclopenta[b]naphthalene (C 13 H 10 ) and 1H-cyclopenta[a]naphthalene (C 13 H 10 ) along with their indene-based bicyclic isomers (E)-5-(but-1-en-3-yn-1-yl)-1H-indene, (E)-6-(but-1-en-3-yn-1-yl)-1H-indene, 5-(but-3-ene-1-yn-1-yl)-1H-in-dene, and 6-(but-3-ene-1-yn-1-yl)-1H-indene were formed via a “directed synthesis” in a high-temperature chemical micro reactor at the temperature of 1300 ± 10 K through the reactions of the 5- and 6-indenyl radicals (C 9 H 7 ˙) with vinylacetylene (C 4 H 4 ). The isomer distributions were probed utilizing tunable vacuum ultraviolet light by recording the photoionization efficiency curves at mass-to-charge of m/z = 166 (C 13 H 10 ) and 167 ( 13 CC 12 H 10 ) of the products in a supersonic molecular beam. Here, the underlying reaction mechanisms involve the initial formation of van-der-Waals complexes followed by addition of the 5- and 6-indenyl radicals to vinylacetylene via submerged barriers, followed by isomerization (hydrogen shifts, ring closures), and termination via atomic hydrogen elimination accompanied by aromatization. All the barriers involved in the formation of 3H-cyclopenta[a]naphthalene, 1H-cyclopenta[b]naphthalene and 1H-cyclopenta[a]naphthalene are submerged with respect to the reactants indicating that the mechanisms are in fact barrierless, potentially forming PAHs via the hydrogen abstraction – vinylacetylene addition (HAVA) pathway in the cold molecular clouds such as Taurus Molecular Cloud-1 (TMC-1) at temperatures as low as 10 K.
Enhanced Component Performance Study: Turbine-Driven Pumps 1998-2020
This report presents an enhanced performance evaluation of turbine-driven pumps (TDPs) at U.S. commercial nuclear power plants. The data used in this study are based on the operating experience failure reports from calendar year 1998 through 2020 as reported in the Institute of Nuclear Power Operations (INPO) Industry Reporting and Information System (IRIS). The TDP failure modes considered for standby systems are fail to start (FTS), fail to run (FTR) for one hour of operation (FTR≤1H), FTR after one hour of operation (FTR>1H), and for normally running systems FTS and FTR. An eight-hour unreliability estimate is also calculated and trended. The component reliability estimates and the reliability data are trended for the most recent 10-year period while yearly estimates for reliability are provided for the entire study period. No increasing trends were identified for TDPs for the most recent 10-year period: The following decreasing trends were identified for TDPs for the most recent 10-year period: • Standby TDP FTR>1H failure rate • Standby TDP unavailability • Standby MDP total unreliability (8-hour mission) • Standby TDP frequency of FTR>1H events (failures per reactor year) • Normally running TDP frequency of start demands (demands per reactor year) • Normally running TDP frequency of run hours (hours per reactor year).
Enhanced Component Performance Study: Emergency Diesel Generators 1998-2024
This report presents an enhanced performance evaluation of the emergency power system (EPS) and high-pressure core spray (HPCS) emergency diesel generators (EDGs) at U.S. commercial nuclear power plants. This report evaluates component performance over time using (1) Institute of Nuclear Power Operations (INPO) Industry Reporting and Information System (IRIS) data from 1998 through 2024 and (2) maintenance unavailability performance data from Mitigating Systems Performance Index (MSPI) Basis Document data from 2002 through 2024. The objective is to show estimates of current failure probabilities and rates related to EDGs, trend these data on an annual basis, determine if the current data are consistent with the probability distributions currently recommended for use in Nuclear Regulatory Commission (NRC) probabilistic risk assessments, show how the reliability data differ for different EDG manufacturers and for EDGs with different ratings; and summarize the subcomponents, causes, detection methods, and recovery associated with each EDG failure mode. The EDG failure modes considered are fail to start (FTS), fail to load and run (FTLR), and fail to run after one hour of operation (FTR>1H). Engineering analyses were performed with respect to time-period and failure mode without regard to the actual number of EDGs at each plant. The factors analyzed include subcomponent, failure cause, detection method, recovery, manufacturer, and EDG rating. The following increasing trends were identified for EDGs for the most recent 10-year period: • EPS and HPCS EDG frequency of start demands (demands per reactor year) • EPS and HPCS EDG frequency of FTLR demands • EPS and HPCS EDG frequency of run>1H hours. The following decreasing trends were identified for EDGs for the most recent 10-year period: • EPS EDG FTR>1H failure rate • EPS EDG unreliability • EPS and HPCS EDG frequency of FTR>1H events (failures per reactor year).