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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Fluorinated polythiophenes with ester side chains for boosting the V OC and efficiency in non-fullerene polymer solar cells

As the power conversion efficiency (PCE) of organic photovoltaics (OPVs) approximates the 19 % threshold, wide bandgap (WBG) polythiophenes (PTs) have gained increasing attention due to their simple chemical structures and ease of synthesis, making them promising candidates for large-scale production. However, the benchmark polymer poly(3-hexylthiophene) (P3HT) is limited by its high-lying HOMO energy level, which restricts the open-circuit voltage (V OC ) in solar cells. Here, in this study, we introduce a novel series of PT derivatives (PDC8-T, PDC8-3T, PDC16-3T, and PDC16-3T-2F) featuring ester side chains designed to fine-tune electronic properties through a streamlined three-step synthesis. Additionally, we incorporated a π-spacer to reduce steric hindrance and elongated alkyl side chains to improve solubility and processability. Compared to P3HT, these PT derivatives demonstrate a significant reduction in HOMO energy levels, lowering by approximately 0.3–0.4 eV. Among them, PDC16-3T-2F—with fluorine atom substitution—achieves the lowest HOMO energy level, induces a coplanar molecular conformation, and enhances polymer aggregation behavior. We evaluated these PT derivatives in inverted non-fullerene bulk-heterojunction (NFA BHJ) OPVs. The PDC8-3T device showed a relatively low PCE of 0.69 %, with a V OC of 0.76 V, a short-circuit current density (J SC ) of 3.32 mA/cm 2 , and a fill factor (FF) of 27.3 %. In contrast, the PDC16-3T-2F device achieved an impressive PCE of 7.21 %, with a V OC of 0.85 V, a J SC of 14.60 mA/cm 2 , and an FF of 58.4 %. This remarkable improvement is attributed to the fluorine substitution, which not only enhances molecular orientation but also downshifts the HOMO energy level and further boosts the V OC . Hence, these molecular design strategies have led to a fibrillar bicontinuous interpenetrating network with optimal nanoscale phase separation within the active layer.

14 SOLAR ENERGY↗
DOE OSTI2022

Structures and Magnetic Properties of K 2 Pd 4 U 6 S 17 , K 2 Pt 4 U 6 S 17 , Rb 2 Pt 4 U 6 S 17 , and Cs 2 Pt 4 U 6 S 17 Synthesized Using the Boron–Chalcogen Mixture Method

A series of A 2 M 4 U 6 S 17 (A = Alkali metal, M = Pd or Pt) compounds, specifically K 2 Pd 4 U 6 S 17 , K 2 Pt 4 U 6 S 17 , Rb 2 Pt 4 U 6 S 17 , and Cs 2 Pt 4 U 6 S 17 , were synthesized using the combined Boron-Chalcogen Mixture (BCM) and molten flux crystal growth methods. The formation of the Rb- and Cs- containing analogues resulted from the in-situ alkali polysulfide flux formation formed from the alkali carbonates. The successful synthesis of single crystals of the title compounds allowed for their structural characterization by single crystal X-ray diffraction. The structure determination revealed disorder of the alkali cations in Rb 2 Pt 4 U 6 S 17 , and Cs 2 Pt 4 U 6 S 17 , while the potassium cations in K 2 Pd 4 U 6 S 17 and K 2 Pt 4 U 6 S 17 were fully ordered. Here, magnetic measurements were performed on samples of K 2 Pt 4 U 6 S 17 , Rb 2 Pt 4 U 6 S 17 , and Cs 2 Pt 4 U 6 S 17 that contained small amounts of paramagnetic β-US 2 and diamagnetic PtS. Antiferromagnetic order is observed at T N = 9.1 K for K 2 Pt 4 U 6 S 17 . No long-range magnetic order was observed for Rb 2 Pt 4 U 6 S 17 and Cs 2 Pt 4 U 6 S 17 . Uranium moments of 2.5, 2.6, and 2.6 μB were measured for K 2 Pt 4 U 6 S 17 , Rb 2 Pt 4 U 6 S 17 , and Cs 2 Pt 4 U 6 S 17 , respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Effect of Thermal Storage on the Emissions and Efficiency Performance of a Wood Pellet-Fired Residential Boiler

Wood pellet boilers for residential heating applications offer the promise of low emissions, high efficiency, and automatic operation. However, when operated in the field, these units operate often at very low loads causing them to cycle. In this study, the performance of a 25-kW modern pellet boiler under emulated field conditions and fixed nominal loads of 15% and 100% has been studied in a lab—with and without a buffer tank. A dilution tunnel approach was used for the measurement of particulate emissions, in accordance with U.S. certification testing requirements under EPA Methods 28 WHH and 28 WHH PTS. Results show that increasing the amount of thermal storage used decreases cycling rates leading to decreased emissions and increased efficiency. Without thermal storage, integrated efficiency over a 15% load test period was 57%, compared to 74% when thermal storage was used. Particulate emissions were 180 mg/MJ and 64 mg/MJ for the 15% load case without and with thermal storage, respectively.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Unraveling Dimensional Tuning: From 2D to 3D in Covalent Organic Frameworks for Enhanced 2e – Oxygen Reduction Reaction

Covalent organic frameworks (COFs) with a two-dimensional (2D) topology have recently emerged as promising catalyst systems for the electrosynthesis of hydrogen peroxide (H 2 O 2 ) from oxygen (O 2 ). However, designing 2D catalysts to achieve higher H 2 O 2 selectivity presents a significant challenge because of the extensive layer stacking and the aggregated active sites located in the basal planes. It results in lower atom utilization, which requires attention. In this study, we present two functionally similar COFs: one with a 2D rhombus topology (2D@BT_TPA-COF) and another with a three-dimensional (3D) noninterpenetrated pts topology (3D@BT_TPA-COF). Both COFs were utilized for the 2e – oxygen reduction reaction (2e – ORR). Tunning the dimensionality from 2D to 3D resulted in an increase in H 2 O 2 selectivity from approximately ~56% to approximately ~96% (at 0.4 V) and a rise in the turnover frequency (TOF) from 0.05 to 0.08 s –1 at 0.3 V. Nonaggregated active site distribution over 3D topology, featuring higher active site exposure, provides better access to the O 2 /electrolyte and facilitates electron transfer leading to higher 2e – ORR activity and selectivity compared to the 2D counterpart.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Fifth-degree elastic energy for predictive continuum stress–strain relations and elastic instabilities under large strain and complex loading in silicon

Materials under complex loading develop large strains and often phase transformation via an elastic instability, as observed in both simple and complex systems. Here, we represent a material (exemplified for Si I) under large Lagrangian strains within a continuum description by a 5th-order elastic energy found by minimizing error relative to density functional theory (DFT) results. The Cauchy stress—Lagrangian strain curves for arbitrary complex loadings are in excellent correspondence with DFT results, including the elastic instability driving the Si I → II phase transformation (PT) and the shear instabilities. PT conditions for Si I → II under action of cubic axial stresses are linear in Cauchy stresses in agreement with DFT predictions. Such continuum elastic energy permits study of elastic instabilities and orientational dependence leading to different PTs, slip, twinning, or fracture, providing a fundamental basis for continuum physics simulations of crystal behavior under extreme loading.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Esterification of 3-quinuclidinol, a marker for the incapacitant BZ, for analysis by EI-GC-MS in OPCW test matrices

The analysis by EI-GC-MS of 3-quinuclidinol (3Q), a marker for the riot control and incapacitating agent quinuclinidyl benzilate (BZ), using several, new acylation strategies is described. After evaluating and optimizing conditions for the acylations, these were tested on their ability to successfully derivatize 3Q in three different matrices featured in the 44th Organisation for the Prohibition of Chemical Weapons (OPCW) proficiency test (PT). As 3Q is a highly polar compound, the work here describes acylation strategies that generate 3Q analogs with superior gas chromatographic profiles relative to the underivatized material. The acyl groups studied in this work included acetyl, benzoyl, pentafluorobenzoyl and the bis(3,5-trifluoromethyl)benzoyl. The acylated 3Q products provide sharp, detectable peaks with significantly different retention times from that of the unmodified 3Q. Thus, the retention times for acetyl-, benzoyl-, pentafluorobenzoyl- and 3,5-bis(trifluoromethyl)benzoyl-3Q were determined to be 15.9, 24.9, 22.8 and 22.1 min respectively, in stark contrast to the unmodified 3Q which provides a sharp peak with a retention time centered at ~ 13.5 min only at high concentrations (> 10 µg/mL or µg/g) while a broad peak (RT ~ 15–15.5 min) at low concentrations (< 5 µg/mL or µg/g). The developed protocol was used to derivatize 3Q in three separate matrices. The first two matrices were liquid samples featured during the 44th OPCW PT at two separate concentrations in each (5 and 50 µg/mL). The last matrix was a soil sample featured in the same 44th OPCW PT wherein the 3Q had been spiked at a 12 µg/g concentration. The approach involves the extraction of 3Q from all matrices followed by its acylation resulting in a second reportable analytical method for an OPCW PT. The presented derivatization strategies should find wide applicability particularly in laboratories involved with the analysis of this chemical weapon agent degradation product and those participating in the yearly OPCW PTs.

3-quinuclidinol↗
DOE OSTI2024

Photodetachment photoelectron spectroscopy shows isomer-specific proton-coupled electron transfer reactions in phenolic nitrate complexes

The oxidation of phenolic compounds is one of the most important reactions prevalent in various biological processes, often explicitly coupled with proton transfers (PTs). Quantitative descriptions and molecular-level understanding of these proton-coupled electron transfer (PCET) reactions have been challenging. This work reports a direct observation of PCET in photodetachment (PD) photoelectron spectroscopy (PES) of hydrogen-bonded phenolic (ArOH) nitrate (NO 3 - ) complexes, in which a much slower rising edge provides a spectroscopic signature to evidence PCET. Electronic structure calculations unveil the PCET processes to be isomer-specific, occurred only in those with their HOMOs localized on ArOH, leading to charge-separated transient states ArOH •+ ·NO 3 - triggered by ionizing phenols while simultaneously promoting PT from ArOH •+ to NO 3 - . Importantly, this study showcases that gas-phase PD-PES is a generic means enabling to identify PCET reactions with explicit structural and binding information.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Effect of negative triangularity on tearing mode stability in tokamak plasmas

Abstract The influence of negative triangularity (NT) of the plasma shape on the n = 1 (n is the toroidal mode number) tearing mode (TM) stability has been numerically investigated, with results compared to that of the positive triangularity (PT) counterpart. By matching the safety factor profile for a series of toroidal equilibria, several important plasma parameters, including the triangularity, the plasma equilibrium pressure, the plasma resistivity as well as the toroidal rotation, have been varied. The TM localized near the plasma edge is found to be more unstable in the NT plasmas as compared to the PT counterpart. The fundamental reason for this difference is the lack of favorable average curvature stabilization in NT configurations. Direct comparison of the Mercier index corroborates this conclusion. For the core-localized mode, where the difference in the local triangularity between NT and PT becomes small and the curvature stabilization is significantly reduced, larger Shafranov shift in the plasma core associated with the NT configuration results in more stable TM. The plasma toroidal flow generally stabilizes the TM in plasmas with both NTs and PTs. The flow stabilization is however weaker in the case of negative triangularity with finite plasma pressure.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Finite Bubble Statistics Constrain Late Cosmological Phase Transitions

We consider first order cosmological phase transitions (PTs) happening at late times below standard model temperatures T PT ≲ GeV. The inherently stochastic nature of bubble nucleation and the finite number of bubbles associated with a late-time PT lead to superhorizon fluctuations in the PT completion time. We compute how such fluctuations eventually source curvature fluctuations with universal properties, independent of the microphysics of the PT dynamics. Using cosmic microwave background (CMB) and large scale structure measurements, we constrain the energy released in a dark-sector PT. For 0.1 eV ≲ T PT ≲ keV this constraint is stronger than both the current bound from additional neutrino species Δ⁢N eff , and in some cases, even CMB-S4 projections. Future measurements of CMB spectral distortions and pulsar timing arrays will also provide competitive sensitivity for keV ≲ T PT ≲ GeV.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Practical benzylation of N,N -substituted ethanolamines related to chemical warfare agents for analysis and detection by Electron Ionization Gas Chromatography-Mass Spectrometry

The benzylation of three, low-molecular weight N,N-disubstituted ethanolamines related to chemical warfare agents (CWAs) to furnish derivatives with improved Gas Chromatography-Mass Spectrometry (GC-MS) profiles is described. Due to their low molecular weight and polar nature, N,N-disubstituted ethanolamines are notoriously difficult to detect by routine GC-MS analyses during Organisation for the Prohibition of Chemical Weapons (OPCW) proficiency tests (PTs), particularly in scenarios when they are present at low levels (~1-10 ppm) amidst more abundant interferences. Our studies revealed that the optimal derivatization conditions involved the treatment of the ethanolamine with benzyl bromide in the presence of an inorganic base (e.g., Na 2 CO 3 ) in dichloromethane at 55 °C for 2 hours. This optimized set of conditions were then successfully applied to the derivatization of N,N-dimethylethanolamine, N,N-diethylethanolamine and N,N-diisopropylethanolamine present separately at 1 and 10 μg/mL concentrations in a glycerol-rich matrix sample featured in the 48 th OPCW PT. The benzylated derivatives of the three ethanolamines possessed retention times long enough to clear the massive glycerol-containing matrix interferences. In conclusion, the protocol herein is introduced as an alternative method for derivatization of these CWA and pharmaceutically important species and should find broad applicability in laboratories where their routine forensic analysis is carried out.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Joint Actinide Shock Physics Experimental Research (JASPER): System Design Requirements: Trigger Unit

One of the key systems required for the Joint Actinide Shock Physics Experimental Research (JASPER) facility is the timely triggering of the Prompt System (PS). The Trigger Unit (TU) is the critical component that determines when the PS is to be triggered. There are two redundant TUs within the JASPER system, and each TU creates three redundant triggers for the PS. In this fashion, the Prompt Trigger System (PTS) can suffer the loss of one sensor, as well as the loss of one TU, and still function correctly. The TU is designed to receive signals from five separate sensors along the flight of the projectile on its way to the target. The TU uses three pairs of these detectors to create a trigger pulse at the appropriate time, based on the actual velocity of the projectile as it passes between the two sensors.

42 ENGINEERING↗
DOE OSTI2020

Substation Secondary Asset Health Monitoring and Management System (SSHM)

Electric Power Group, LLC (EPG) was awarded DOE OE0000850 to design, develop, and demonstrate a real-time software application for substation secondary equipment health monitoring and management at host utility American Electric Power (AEP), a cost share partner. This project addresses the need for monitoring substation equipment health and providing operators with tools to identify and take pre-emptive action to avoid catastrophic equipment failure. By monitoring synchrophasor data in real time, data anomalies that indicate potential asset failure can be detected and alerts can be sent to operators in time to take corrective actions. EPG developed two data driven algorithms to identify abnormal equipment signature patterns as well as a method using substation linear state estimation (SLSE). The software has been deployed on hardened PC’s and tested and validated for cost share partner AEP’s substations - 138kV and 765 kV. The SSHM software has been accepted by AEP and final demonstration of DOE - OE0000850 for AEP and DOE was successfully completed on March 17th, 2020. EPG developed the Substation Secondary Asset Health Monitoring (SSHM) Platform to analyze equipment failure signatures in PMU data and alert substation personnel when pre-emptive inspection, repairs and other actions are warranted to prevent potential catastrophic failures. This is the first system that automatically monitors the health of substation secondary assets and alerts users to emerging failures using synchrophasor measurements. SSHM uses high resolution PMU data from PTs, CTs, and CCVTs to analyze equipment signatures and identify anomalies that are precursor indicators of potential equipment failure. When an anomaly is detected, there is a likelihood of potential failure of monitored equipment, the system alerts the user with visual alarms including alarm trend charts and indicator lights on a oneline diagram of the substation.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Outdoor Test Bed Performance of a Power Line Sensor Using a Real-Time Event Simulator

This report summarizes the design and application of an outdoor power line sensor testbed (OPLST) with a real-time simulator and power meter to compare a potential transformer (PT) and current transformer (CT) versus an advanced line-post sensor. The OPLST was created to validate advanced medium-voltage (20/34.5 kV) outdoor power line sensors used in electrical distribution systems. Electrical utilities have installed metering and relay-protection transformers like PTs and CTs for several decades. The PTs/CTs are iron core measurement transformers based on the electromagnetic induction principle and provide reliable data in normal grid operation. However, new outdoor power line sensors (OPLS) using other technologies like voltage divider, Rogowski coil and optical principles have become available and may have favorable performance and costs compared to PTs/CTs. Therefore, the importance of testing these technologies with the PT/CT, to compare the measured phase voltage/current at different power grid scenarios is crucial to understand the performance of these new OPLS. For this study a G&W Electric Model CVS-36-O power line sensor was chosen as the OPLS to test with voltage/current signals. An OPAL-RT Technologies Model OP4510 real-time simulator and Schweitzer Engineering Laboratories Model SEL-735 power meter were installed with the 20/34.5 kV OPLST to compare the measured transient events collected from an advanced OPLS and the PT/CT. This system is installed at the Distributed Energy Communications and Control (DECC) lab, Oak Ridge National Laboratory (ORNL). The simulator generated different power grid scenarios (electrical faults, capacitor bank operation, service restoration, etc.), and its analog-output signals were connected to the voltage/current amplifiers that feed the 20/34.5 kV aerial cable loop through the PT/CT devices. Additional PT/CT devices were also wired with the medium voltage aerial cable loop to measure the phase current/voltage signals and server as references. After each test, common format for transient data exchange (COMTRADE) files were collected from the SEL-735 power meter and used to compare the performance of the OPLS with the PT/CT. The behavior of analog signals, harmonic components, total harmonic distortion and crest factors were assessed and found favorable for the G&W sensor as compared to the reference PT/CT.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Silicon Tetrafluoride Vapor Pressure Study

The vapor pressure (VP) of silicon tetrafluoride (SiF4) was evaluated using three different cryogenic cold baths and multiple pressure transducers (PTs). Through this experiment, the known range of VP has been extended to a low temperature of 122 K. A functional relationship for the VP has been developed for the range between 122 and 159.6 K. This relationship was also used to estimate a VP value at 88 K, which was below observable levels with a 0.1 torr gauge.

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

Medium Voltage Testbed for Comparing Advanced Power Line Sensors vs. Transformers with Electrical Grid Events

Electrical utilities have relied upon potential transformers (PTs) and current transformers (CTs) for very accurate metering and to provide reliable signals for protective relays. These devices measure phase voltages and currents and are commissioned by electrical engineers. PTs/CTs can detect and react to various electrical anomalies that could adversely affect electrical grid operations. Less expensive alternative sensing technologies offer the possibility of wider deployment, particularly in grids that employ distributed energy resources. In this work, the performance of an advanced medium-voltage sensor is compared with that of a reference PT and a CT and experimentally evaluated for different power grid scenarios on an advanced outdoor power line sensor testbed at the U.S. Department of Energy’s Oak Ridge National Laboratory. The sensor is based on a capacitive divider for voltage monitoring and a Rogowski coil with an integrator for current monitoring. This study simulated a power grid model based on a utility circuit at the Riverside EPB of Chattanooga. The simulation circuit was created with MATLAB/Simulink software and was integrated into an RT-LAB project to run with the OP4510 real-time simulator at the OPLST. During the tests, the real-time simulations were run for 40 s, and the signal to record the test event with the power meter was set at 30 s for the event-trigger circuit. The advanced outdoor power line sensor testbed has a real-time simulator that is used to generate transient scenarios (e.g., electrical faults, capacitor bank operation, and service restoration), while the analog signals are recorded by the same high-resolution power meter. The behaviors of analog signals, harmonic components, total harmonic distortion, and crest factors are assessed for this power line sensor and compared with those of the reference PT/CT because of the absence of testing standards for advanced outdoor power line sensors. The results showed that this OPLS technology responded identically to the PT and CT under all conditions.

Piesciorovsky, Emilio [ORNL]↗
NASA NTRS1978

SEC sensor parametric test and evaluation system

This system provides the necessary automated hardware required to carry out, in conjunction with the existing 70 mm SEC television camera, the sensor evaluation tests which are described in detail. The Parametric Test Set (PTS) was completed and is used in a semiautomatic data acquisition and control mode to test the development of the 70 mm SEC sensor, WX 32193. Data analysis of raw data is performed on the Princeton IBM 360-91 computer.

Source record↗
NASA NTRS1993

Ti-bearing oxide minerals in lunar meteorite Y793169 with the VLT affinity

Lunar meteorite, Yamato 793169 previously classified as a VLT mare basalt contains considerable amounts of Ti-bearing oxides in the mesostasis area (2 vol. percent). Mineralogical study of these oxides revealed that they are isolated grains of ilmenite, ulvospinel and chromite, which are formed at the last stage of crystallization. Ti/(Ti+Al+Cr) and Cr/(Cr+Al) versus Fe/(Mg+Fe) variations of these phases are not in the same trends as in the low Ti pigeonite basalts of Apollo 12 and 15 in spite of its higher TiO2 contents. Among four lunar meteorites proposed to be samples of mare regions of the Moon, EET87521 and Y793274 are breccias rich in lunar mare components, but Y793169 and A881757 are crystalline rocks composed of Fe-rich pigeonite and plagioclase with affinity to the VLT basalts, despite their higher bulk TiO2 contents than the limit for VLT. Polished think sections (PTS) Y793169,51-3 and A881757,51-4 (Asuka-31) supplied by the National Institute of Polar Research (NIPR) were investigated. Both samples were allocated as parts of two consortium studies. Mineral chemistries and textures were examined by an electron probe micro-analyzer (EPMA) and scanning electron microscope (SEM), JEOL 840A with X-ray chemical map analysis (CMA) utilities. Modal abundances of minerals in Y793169 were obtained from colored backscattered electron (BSE) image of SEM for a particular mineral by a computer and by point analysis for minerals with a similar BSE intensity.

Takeda, Hiroshi↗
NASA NTRS1994

Inhomogeneous distribution of materials in lodranites-acapulcoites and IAB irons and their common formation processes

The two-dimensional chemical mapping analysis (CMA) techniques of EPMA and XRF were applied to a new polished thin section (PTS) of EET84302,28, Acapulco and a 5x3 cm slice of Caddo County to find heterogeneous regional distribution of low temperature fractions in the lodranite-acapulcoite groups and silicate inclusions in the IAB irons. A region richer in metal-plagioclase was found in EET84302,28 and Caddo County. The mineralogy of EET84302,28 is not much different from coarse-grained, metal-rich acapulcoite-like mineral assemblage in EET84302,19, which has chromite-orthopyroxene segregation. Nearly uniform Mg/Fe ratios of silicates modified by reduction at regional oxygen fugacity and large difference in modal abundances of minerals in this meteorite group can be explained by regional concentration of materials when the source materials were partly melted.

Takeda, Hiroshi↗