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Bandgap Narrowing in Non‐Fullerene Acceptors: Single Atom Substitution Leads to High Optoelectronic Response Beyond 1000 nm
Abstract Two narrow bandgap non‐fullerene acceptors (NBG‐NFAs), namely, COTIC‐4F and SiOTIC‐4F, are designed and synthesized for the fabrication of efficient near‐infrared organic solar cells (OSCs). The chemical structures of the NBG‐NFAs contain a D′‐D‐D′ electron‐rich internal core based on a cyclopentadithiophene (or dithienosilole) (D) and alkoxythienyl (D′) core, end‐capped with the highly electron‐deficient unit 2‐(5,6‐difluoro‐3‐oxo‐2,3‐dihydro‐1H‐inden‐1‐ylidene)malononitrile (A), ultimately providing a A‐D′‐D‐D′‐A molecular configuration that enhances the intramolecular charge transfer characteristics of the excited states. One can thereby reduce the optical bandgap ( E g opt ) to as low as ≈1.10 eV, one of the smallest values for NFAs reported to date. In bulk‐heterojunction (BHJ) OSCs, NBG‐NFA blends with the polymer donor PTB7‐Th yield power conversion efficiencies (PCE) of up to 9.0%, which is particularly high when compared against a range of NBG BHJ blends. Most significantly, it is found that, despite the small energy loss ( E g opt − e V OC ) of 0.52 eV, the PTB7‐Th/NBG‐NFA bulk heterojunction blends can yield short‐circuit current densities of up to 22.8 mA cm −2 , suggesting that the design and application of NBG‐NFA materials have substantial potential to further improve the PCE of OSCs.
Tuning Phonon Energies in Lanthanide‐doped Potassium Lead Halide Nanocrystals for Enhanced Nonlinearity and Upconversion
Abstract Optical applications of lanthanide‐doped nanoparticles require materials with low phonon energies to minimize nonradiative relaxation and promote nonlinear processes like upconversion. Heavy halide hosts offer low phonon energies but are challenging to synthesize as nanocrystals. Here, we demonstrate the size‐controlled synthesis of low‐phonon‐energy KPb 2 X 5 (X=Cl, Br) nanoparticles and the ability to tune nanocrystal phonon energies as low as 128 cm −1 . KPb 2 Cl 5 nanoparticles are moisture resistant and can be efficiently doped with lighter lanthanides. The low phonon energies of KPb 2 X 5 nanoparticles promote upconversion luminescence from higher lanthanide excited states and enable highly nonlinear, avalanche‐like emission from KPb 2 Cl 5 : Nd 3+ nanoparticles. The realization of nanoparticles with tunable, ultra‐low phonon energies facilitates the discovery of nanomaterials with phonon‐dependent properties, precisely engineered for applications in nanoscale imaging, sensing, luminescence thermometry and energy conversion.
Interplay between Short and Long-Ranged Forces Leading to the Formation of Ag Nanoparticle Superlattice
Nanoparticle (NP) superlattices have attracted increasing attention due to their unique properties. However, key questions remain for predicting the nanoparticle behavior from interparticle forces, especially the role of hydration force (Fhyd) and its correlation to other forces, regarding the transient and final superlattice configurations. Here we investigated the self-assembly of Ag NPs in aqueous solution by employing in situ liquid cell transmission electron microscopy, combined with atomic force microscopy based force measurements and theoretical calculations. In spite of instantaneous Brownian motion of NPs, a correlation between velocity and van der Waals force (FvdW) on average was observed during the later self-assembly process. In the post-assembly state, a delicate balance between Fhyd and FvdW gives rise to ~ 0.6~0.9 nm separation be-tween NPs in the superlattice. Our study demonstrates pivotal roles of interparticle forces, enabling the control of the separation which is critical for tailoring the properties of superlattices.
Fischer-Tropsch synthesis: Foregoing calcination and utilizing reduction promoters leads to improved conversion and selectivity with Co/silica
Abstract not provided
Conjugation of N-Acylhydrazone and 1,2,4-Oxadiazole Leads to the Identification of Active Antimalarial Agents
Abstract not provided
Development of a Novel Lead That Targets M. Tuberculosis Polyketide Synthase 13
Abstract not provided
Power Performance Effect of Leading Edge Erosion from Simulation and Field Data.
Abstract not provided.
Analysis of the Impact of Leading Edge Surface Degradation on Wind Turbine Performance.
Abstract not provided.
Thermal Management of Tungsten Leading Edges in DIII-D and ITER.
Abstract not provided.
Thermal Management of Tungsten Leading Edges in DIII-D and ITER.
Abstract not provided.
Colloidal Lead-Iodide Perovskite Nanocrystals for Solar Cell Applications.
Abstract not provided.
Uncertainty Quantification of Leading Edge Erosion Impacts on Wind Turbine Performance.
Abstract not provided.
Uncertainty Quantification of Leading Edge Erosion Impacts on Wind Turbine Performance.
Abstract not provided.
Intermittent Criticality Multi‐Scale Processes Leading to Large Slip Events on Rough Laboratory Faults
Abstract We discuss data of three laboratory stick‐slip experiments on Westerly Granite samples performed at elevated confining pressure and constant displacement rate on rough fracture surfaces. The experiments produced complex slip patterns including fast and slow ruptures with large and small fault slips, as well as failure events on the fault surface producing acoustic emission bursts without externally‐detectable stress drop. Preparatory processes leading to large slips were tracked with an ensemble of ten seismo‐mechanical and statistical parameters characterizing local and global damage and stress evolution, localization and clustering processes, as well as event interactions. We decompose complex spatio‐temporal trends in the lab‐quake characteristics and identify persistent effects of evolving fault roughness and damage at different length scales, and local stress evolution approaching large events. The observed trends highlight labquake localization processes on different spatial and temporal scales. The preparatory process of large slip events includes smaller events marked by confined bursts of acoustic emission activity that collectively prepare the fault surface for a system‐wide failure by conditioning the large‐scale stress field. Our results are consistent overall with an evolving process of intermittent criticality leading to large failure events, and may contribute to improved forecasting of large natural earthquakes.
Low cycle fatigue behavior of AlSi10Mg(Cu) alloy at high temperature
Highlights: • The cyclic stress response of AlSi10Mg(Cu) alloy in LCF regime is temperature-dependent. • Precipitates transitions were observed after high temperature cycle loading. • Changes in the interaction mechanism between dislocations and nanoparticles lead to different cyclic stress responses. - Abstract: Low cycle fatigue (LCF) behavior of AlSi10Mg(Cu) alloy was investigated at 100 °C and 250 °C over a range of strain amplitude from 0.25% to 0.40%. Cycle stress response, hysteresis loops, fatigue life, as well as post-fatigue microstructure were studied in detail. Except 0.25%, the alloy performed cycle hardening behavior at 100 °C and softening behavior at 250 °C at any given strain amplitude, which corresponded well with the observed phenomena in hysteresis loops. At any given temperature, cyclic stress increases while fatigue life decreases with the increasing strain amplitude. The fatigue life of the studied alloy at 100 °C was higher than that at 250 °C under the same strain amplitude. Fractography indicated that most fatigue crack initiated from casting defects. The fatigue crack propagation was mainly characterized by fatigue striations and tear ridges in any conditions. Section inspection shows that the number of cracked eutectic Si increases with decreasing the temperature or increasing strain amplitude. Post-mortem transmission electron microscopy (TEM) investigations indicated that cyclic hardening behavior at 100 °C was due to the pinning effect of coherent precipitates (β″-Mg{sub 2}Si and GP zones). Most of tiny coherency precipitates and clusters transformed to large semi-coherency Q′ and β′-Mg{sub 2}Si precipitates after cyclic loading at 250 °C, leading to the sharp decrease of pinning number and dislocation density, which is a key reason for the cyclic softening. Another factor is that more dislocations can be activated and dislocation climb is easier at higher temperature.
Methyl formate oxidation kinetics up to 100 atm
Methyl formate (MF, CH3OCHO), the simplest ester, is a representative oxygenated fuel with high oxygen content, and low sooting tendency. However, its oxidation behavior under high-pressure and intermediate-temperature conditions remains insufficiently understood, especially where low-temperature peroxy radical chemistry, methanol chemistry, and pressure-dependent reaction pathways play a critical role. In this study, MF oxidation experiments were conducted in the Princeton supercritical-pressure jet-stirred reactor (SP-JSR) at 20 and 100 atm over the temperature range of 400–950 K under both fuel-lean and fuel-rich conditions. Based on the experimental results, an updated HP-Mech was developed by incorporating previous MF sub-mechanisms, expanded low-temperature peroxy pathways, and evaluated pressure-dependent decomposition kinetics. The newly updated HP-Mech shows greatly improved performance in predicting the onset temperature, the key intermediate species fractions, methanol formation, and the progression of MF oxidation across all the experimental conditions. Path flux analysis indicates that MF consumption at the onset stage is dominated by H-abstraction at the methyl site, forming CH2OCHO radicals that lead to the formation and isomerization of O2CH2OCHO, driving low-temperature chain propagation. Moreover, H-abstraction at the formate site forms CH3OCO radicals that preferentially decompose to CH3, initiating the methanol formation pathway linked to CH3O2 and HO2 chemistry. At the same time, HO2 formation is strongly coupled to MF oxidation through multiple MF-derived radical pathways. HCO originates from MF oxidation and acts as a key coupling species linking fuel consumption to HO2 buildup, especially under high-pressure and intermediate-temperature conditions. In addition to this dominant channel, supplementary HO2 formation pathways involving CH3, CH3O, CH2OH, and CH3O2 reacting with O2 further connect methanol chemistry and oxygenated radical chemistry to the HO2 pool, indicating the central role of HO2 in governing MF oxidation. Sensitivity analysis identifies MF with OH/HO2/CH3O2 reactions and the HO2/H2O2/OH sequence as the key factors controlling reactivity in the high-pressure and intermediate-temperature regime. MF directly reacts with OH/HO2/CH3O2 to consume the fuel and produce reactive radicals like CH2OCHO and CH3OCO that undergo subsequent oxidation pathways. Moreover, HO2 recombination suppresses oxidation at lower temperatures, while thermal decomposition of H2O2 accelerates OH production and promotes fuel consumption as temperature increases. The direct formation of active OH from HO2 radicals further completes the mechanism, improving its prediction especially during the oxidation onset stage.
Bandgap Engineering of Lead‐Free Double Perovskite Cs 2 AgBiBr 6 through Trivalent Metal Alloying
Abstract The double perovskite family, A 2 M I M III X 6 , is a promising route to overcome the lead toxicity issue confronting the current photovoltaic (PV) standout, CH 3 NH 3 PbI 3 . Given the generally large indirect band gap within most known double perovskites, band‐gap engineering provides an important approach for targeting outstanding PV performance within this family. Using Cs 2 AgBiBr 6 as host, band‐gap engineering through alloying of In III /Sb III has been demonstrated in the current work. Cs 2 Ag(Bi 1− x M x )Br 6 (M=In, Sb) accommodates up to 75 % In III with increased band gap, and up to 37.5 % Sb III with reduced band gap; that is, enabling ca. 0.41 eV band gap modulation through introduction of the two metals, with smallest value of 1.86 eV for Cs 2 Ag(Bi 0.625 Sb 0.375 )Br 6 . Band structure calculations indicate that opposite band gap shift directions associated with Sb/In substitution arise from different atomic configurations for these atoms. Associated photoluminescence and environmental stability of the three‐metal systems are also assessed.