Lubrication Mechanism of Phosphonium Phosphate Ionic Liquid in Nanoscale Single-Asperity Sliding Contacts
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99 GENERAL AND MISCELLANEOUS↗
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Non‐Equilibrium Synthesis Methods to Create Metastable and High‐Entropy Nanomaterials
Stabilizing multiple elements within a single phase enables the creation of advanced materials with exceptional properties arising from their complex composition. However, under equilibrium conditions, the Hume–Rothery rules impose strict limitations on solid-state miscibility, restricting combinations of elements with mismatched crystal structures, atomic radii, valence states, or electronegativities. This severely narrows the accessible compositional space for creating new inorganic materials. In this review, we highlight how non-equilibrium synthesis methods, featuring ultrafast heating and quenching, can overcome these thermodynamic barriers, enabling integration of immiscible elements into metastable and high-entropy nanostructures. The resulting materials benefit from both kinetic trapping and stabilization by high configurational entropy, leading to enhanced phase stability. These materials can exhibit unique structural and functional properties that are needed for advancing catalysis, energy storage, thermoelectrics, and sensing. Furthermore, the ability of non-equilibrium methods to generate unconventional compositions and structures expands the material design space dramatically, offering rich datasets for AI-guided materials discovery. When combined with their inherent high-throughput and scalable characteristics, these approaches enable rapid, iterative optimization and accelerate the development and industrial production of next-generation inorganic materials.
high-entropy materials↗
To Fluorinate or Not to Fluorinate in Organic Solar Cells: Achieving a Higher PCE of 15.2% when the
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Wu, Jianglin↗
Composition‐Conditioning Agent for Doped Spiro‐OMeTAD to Realize Highly Efficient and Stable Perovskite Solar Cells
Abstract The doped Spiro‐OMeTAD hole transport layer (HTL) formed using the lithium bis(trifluoromethane) sulfonimide salt and 4‐tert‐butylpyridine with phenethylammonium iodide surface treatment on a perovskite film has continuously dominated the record power conversion efficiencies (PCEs) of perovskite solar cells (pero‐SCs). However, unstable HTL compositions and iodide salts can cause severe device degradation. In this study, an HTL composition‐conditioning agent (CCA), Spiro‐BD‐2OEG, is designed, which contains a Spiro‐OMeTAD‐like backbone, functional pyridine units, and oligo (ethylene glycol) chains. This finely designed CCA presents good miscibility with Spiro‐OMeTAD and its dopants and acts as a conditioning agent through weak bond interactions. As a result, the CCA‐regulated HTL shows a pinhole‐free and smooth morphology with enhanced Spiro‐OMeTAD ordering and improves dopant stability. In addition, the gradient‐distributed CCA in the HTL can narrow the energy level offset with the valence band of the perovskite. The resultant pero‐SCs exhibit an excellent PCE of 24.19% without any interface treatment and weak size dependence. A remarkable PCE of 22.63% is obtained even for a 1.004‐cm 2 device. Importantly, the strategy shows good universality and significantly promotes the long‐term stability of the pero‐SCs based on the classical doped Spiro‐OMeTAD.
Chemistry↗
Simultaneous Improvements in Efficiency and Stability of Organic Solar Cells via a Symmetric‐Asymmetric Dual‐Acceptor Strategy
Abstract Simultaneously achieving improvements in power conversion efficiency (PCE) and stability is the main task of the current development stage of organic solar cells (OSCs). This work reports a symmetry–asymmetry dual‐acceptor (SADA) strategy to construct ternary devices, which is found to be feasible for increasing both the PCE and the operational lifetime of OSCs. In this contribution, the symmetric acceptor L8‐BO and the asymmetric acceptor BTP‐S9 are blended in equal proportions with polymer donor PM6 for the consideration of absorption spectrum complementarity and cascade energetic alignment. In addition, the features of crystallinity and miscibility of the dual‐acceptor deliver optimized morphology lead to a high PCE of 18.84%. In addition, the asymmetric acceptor BTP‐S9 with a larger dipole moment shows tighter molecular stacking and longer crystal correlation length, which favor intrinsic molecular photostability, and further consolidate the operational lifetime of OSCs when coordinated with L8‐BO. This work demonstrates the efficacy of the SADA strategy for constructing efficient and stable OSCs.
Chemistry↗
Layer-by-Layer Organic Solar Cells Enabled by 1,3,4-Selenadiazole-Containing Crystalline Small Molecule with Double-Fibril Network Morphology
A double-fibril network of the photoactive layer morphology is recognized as an ideal structure facilitating exciton diffusion and charge carrier transport for high-performance organic solar cells (OSCs). However, in the layer-by-layer processed OSCs (LbL-OSCs), polymer donors and small molecule acceptors (SMAs) are separately deposited, and it is challenging to realize a fibril network of pure SMAs with the absence of tight interchain entanglement as polymers. Here, in this work, crystalline small molecule donors (SMDs), named TDZ-3TR and SeDZ-3TR, were designed and introduced into the L8-BO acceptor solution, forcing the phase separation and molecular fibrilization. SeDZ-3TR showed higher crystallinity and lower miscibility with L8-BO acceptor than TDZ-3TR, enabling more driving force to favor the phase separation and better molecular fibrilization of L8-BO. On the other hand, two donor polymers of PM6 and D18 with different fibril widths and lengths were put together to optimize the fibril network of the donor layer. The simultaneously optimization of the acceptor and donor layers resulted in a more ideal double-fibril network of the photoactive layer and an impressive power conversion efficiency (PCE) of 19.38 % in LbL-OSCs.
36 MATERIALS SCIENCE↗
Photooxidation of Polyolefins to Produce Materials with In-Chain Ketones and Improved Materials Properties
Herein, we report a selective photooxidation of commodity postconsumer polyolefins to produce polymers with in-chain ketones. The reaction does not involve the use of catalyst, metals, or expensive oxidants, and selectively introduces ketone functional groups. Under mild and operationally simple conditions, yields up to 1.23 mol % of in-chain ketones were achieved. Installation of in-chain ketones resulted in materials with improved adhesion of the materials and miscibility of mixed plastics relative to the unfunctionalized plastics. The introduction of ketone groups into the polymer backbone allows these materials to react with diamines, forming dynamic covalent polyolefin networks. This strategy allows for the upcycling of mixed plastic waste into reprocessable materials with enhanced performance properties compared to polyolefin blends. Mechanistic studies support the involvement of photoexcited nitroaromatics in consecutive hydrogen and oxygen atom transfer reactions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Fabrication and characterization of dextran/zein hybrid electrospun fibers with tailored properties for controlled release of curcumin
Abstract BACKGROUND In recent years, there has been considerable interest in the use of biopolymer electrospun nanofibers for various food applications due to the biocompatibility, biodegradability, and high loading capacity. Herein, we fabricated and characterized novel hybrid electrospun fibers from dextran (50%, w/v ) and zein (0–30%, w/v ) solutions, and the effects of various zein concentrations on the properties of the hybrid electrospun fibers were investigated. RESULTS When zein was added at low concentrations (5% and 10%), dextran and zein showed poor miscibility, as reflected by significantly decreased viscosity of the solutions, and the poor mechanical properties of the derived fiber membranes. When zein was added at medium concentrations (15–25%), hydrogen bonds were formed between dextran and zein molecules, as indicated by the red shift of Fourier‐transform infrared bands and β‐sheet to α‐helix structural transformations. The fiber membranes electrospun from a solution with 25% zein showed the most hydrophobic surface, with a water contact angle of 116.9°. The homogenous dispersion of dextran and zein resulted in improved mechanical properties for fibers electrospun from a solution with 30% zein. Curcumin encapsulating dextran/zein electrospun fibers exhibited effective radical scavenging activity and ferric reducing power, along with the desired controlled release behavior for curcumin delivery. CONCLUSION Food grade dextran/zein hybrid electrospun fibers demonstrated tunable properties, and appear to be promising as delivery systems for bioactive and edible antimicrobial food packaging. © 2021 Society of Chemical Industry.
Luo, Shiyuan↗
A Versatile Approach to Stabilize Liquid–Liquid Interfaces using Surfactant Self-Assembly
Stabilizing liquid–liquid interfaces, whether between miscible or immiscible liquids, is crucial for a wide range of applications, including energy storage, microreactors, and biomimetic structures. Here, in this study, a versatile approach for stabilizing the water-oil interface is presented using the morphological transitions that occur during the self-assembly of anionic, cationic, and nonionic surfactants mixed with fatty acid oils. The morphological transitions underlying this approach are characterized and extensively studied through small-angle X-ray scattering (SAXS), rheometry, and microscopy techniques. Dissipative particle dynamics (DPD) as a simulation tool is adopted to investigate these morphological transitions both in the equilibrium ternary system as well as in the dynamic condition of the water-oil interface. Such a versatile strategy holds promise for enhancing applications such as liquid-in-liquid 3D printing. Moreover, it has the potential to revolutionize a wide range of fields where stabilizing liquid–liquid interfaces not only offers unprecedented opportunities for fine-tuning nanostructural morphologies but also imparts interesting practical features to the resulting liquid shapes. These features include perfusion capabilities, self-healing, and porosity, which could have significant implications for various industries.
36 MATERIALS SCIENCE↗
SnSe 1-x S x Alloys: Anisotropic Van der Waals Semiconductors with Tunable Bandgaps
Alloying is one of the main tools of bandgap engineering, allowing the tuning of crystal structure, lattice parameters, and electronic structure of 3D and 2D/layered semiconductors. Among the latter, it can play a key role in tailoring the properties of tin monochalcogenides, a class of van der Waals semiconductors of interest for optoelectronics, thermoelectrics, ferroelectrics, and valleytronics. Here, the study investigates the synthesis and properties of large flakes of the anion substitution alloys SnSe 1-x S x . Alloy flakes across a wide range of compositions are obtained systematically by repeated growth from the same mixed (SnS, SnSe) powder precursor. Combined experiment and theory show full miscibility for all compositions, along with tunable lattice constants, bandgaps, and vibrational modes. Atomic resolution imaging demonstrates the accumulation of S and Se in alternating layers in the SnSe 1-x S x unit cell, attributed to growth kinetics. Polarized Raman spectroscopy confirms anisotropic vibrational modes; the calculated and measured band structure shows systematic changes in the band edge energies and anisotropic electronic structure due to the anisotropic in-plane lattice of the monochalcogenides. Cathodoluminescence, finally, indicates that a unique configuration of two non-degenerate, direct valleys along orthogonal k-space directions persists all the way from SnS to SnSe, making SnSe 1-x S x alloys interesting for valleytronics.
36 MATERIALS SCIENCE↗
Thermophysical Properties of Mixtures of Thorium and Uranium Nitride
Abstract The miscibility, lattice parameter, and thermophysical properties of (Th 0.2 U 0.8 )N and (Th 0.5 U 0.5 )N have been investigated. It is shown that additions of thorium nitride (ThN) to uranium nitride (UN) increases the thermophysical performance of the mixed nitride fuel form in comparison to reference UN. In the more dilute limit, additions of ThN serve as a burnable neutronic poison and reduces the change in k eff over the lifecycle of the fuel. At higher concentrations, additions of ThN serve as a significant fertile source of 233 U. Where appropriate, comparisons to previous work on UN + PuN mixtures are made, as this is a comparable fuel form for potential fast reactor concepts, and a suitable point of contrast in the possible design space afforded by mixed (Th x U 1 − x )N fuel forms. The data from this work are the input parameters for finite element modeling of the temperature distribution in a compact reactor. The results of modeling and simulation of this core design are shown for the case of steady-state operation and during double, adjacent heat pipe failure.
Parker, S. S. (ORCID:000000018597440X)↗
Green-Solvent Processed Blade-Coating Organic Solar Cells with an Efficiency Approaching 19% Enabled by Alkyl-Tailored Acceptors
Power-conversion-efficiencies (PCEs) of organic solar cells (OSCs) in laboratory, normally processed by spin-coating technology with toxic halogenated solvents, have reached over 19%. However, there is usually a marked PCE drop when the blade-coating and/or green-solvents toward large-scale printing are used instead, which hampers the practical development of OSCs. Here, a new series of N-alkyl-tailored small molecule acceptors named YR-SeNF with a same molecular main backbone are developed by combining selenium-fused central-core and naphthalene-fused end-group. Thanks to the N-alkyl engineering, NIR-absorbing YR-SeNF series show different crystallinity, packing patterns, and miscibility with polymeric donor. The studies exhibit that the molecular packing, crystallinity, and vertical distribution of active layer morphologies are well optimized by introducing newly designed guest acceptor associated with tailored N-alkyl chains, providing the improved charge transfer dynamics and stability for the PM6:L8-BO:YR-SeNF-based OSCs. As a result, a record-high PCE approaching 19% is achieved in the blade-coating OSCs fabricated from a green-solvent o-xylene with high-boiling point. Notably, ternary OSCs offer robust operating stability under maximum-power-point tracking and well-keep > 80% of the initial PCEs for even over 400 h. Our alkyl-tailored guest acceptor strategy provides a unique approach to develop green-solvent and blade-coating processed high-efficiency and operating stable OSCs, which paves a way for industrial development.
14 SOLAR ENERGY↗
The repulsive Casimir-type forces in binary mixture of weakly interacting Bose–Einstein condensates gases
Highlights: • The equations of the state of a binary mixture weakly interacting Bose gases are established based on the Lagrangian of the system. • The formulae of the Casimir-type energy and the resulting Casimir-type force are produced from the quantum part of the grand canonical energy. • The results for the Casimir-type effect in the one-field case can be re-obtained by using the results of the two-field case. Within the framework of the quantum field theory (QFT) in the one-loop approximation, we investigate the Casimir-type effect in a mixture of two-component weakly interacting Bose-Einstein condensates (BECs) gases confined between two parallel plates at zero temperature. The Casimir-type forces in the miscible state of BECs for different boundary conditions (BCs) are discovered and compared to each other. The repulsive nature of the Casimir-type force in BECs is defined for the first time. Our calculations are finished in both grand canonical ensemble (GCE) and canonical ensemble (CE).
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Suppressing CO formation in low-temperature methanol steam reforming via Ce-modified CuZnGa layered oxide catalysts
Cu-based layered double hydroxides (LDHs) are widely recognized as effective catalysts for low-temperature methanol steam reforming, yet achieving high hydrogen productivity together with near-complete suppression of CO formation remains challenging. Here, we report the synthesis and evaluation of a series of CuZnGa LDH-derived catalysts and Ce-modified analogues prepared via an aqueous miscible organic method, which enables high metal dispersion and precise structural control. The optimized CuZnGa catalyst exhibits a hydrogen production rate of 16.9 µmol H 2 ·g cat −1 ·s −1 at 180 °C with an H 2 /CO ratio exceeding 3500, outperforming many state-of-the-art low-temperature systems. Importantly, the incorporation of small amounts of Ce further suppresses CO formation while maintaining high hydrogen productivity. Combined spectroscopic characterization and density functional theory calculations reveal that Ce is incorporated into the LDH lattice by substituting Ga 3+ sites up to a critical threshold, beyond which highly dispersed CeO x species are formed. These species provide mobile lattice oxygen that participates in a Mars-van Krevelen-type pathway, selectively oxidizing CO and suppressing the reverse water-gas shift reaction. This study establishes a clear relationship between Ce speciation, oxygen mobility, and catalytic selectivity in LDH-derived systems. The resulting catalysts demonstrate the potential of interface-engineered Cu-based materials for efficient low-temperature hydrogen production with minimal CO contamination.
09 BIOMASS FUELS↗
The Co-Transport of PFAS and Cr(VI) in porous media
PFAS and Cr are present at some sites as co-contaminants. Here, the objective of this research was to investigate the co-transport behavior of per- and polyfluoroalkyl substances (PFAS) and hexavalent chromium (Cr(VI)) in porous media. Miscible-displacement experiments were conducted using two soils and an aquifer sediment with different geochemical properties. Perfluorooctane sulfonic acid (PFOS) and perfluorooctanoic acid (PFOA) were employed as model PFAS. The retardation of PFOS was decreased in the presence of Cr(VI). Conversely, the transport and retardation of PFOA was not affected by the presence of Cr(VI). The reduction of PFOS retardation caused by Cr(VI) is likely due to sorption competition for both organic-carbon and inorganic (metal-oxides and clay minerals) domains. The relative contributions of the three soil constituents to PFOS sorption and the potential for competition between PFOS and Cr(VI) is a function of the geochemical composition of the porous media (i.e., organic carbon, metal-oxides and clay minerals). The PFAS had minimal impact on the retention and transport of Cr(VI). To our knowledge, the results presented herein represent the first reported data for PFOS and Cr(VI) co-transport in porous media. The results of this study indicate that the presence of Cr(VI) has the potential to increase the migration potential of PFOS in soil and groundwater, which should be considered when characterizing electroplating facilities, leather tanning facilities, and other co-contaminated sites.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Experimental study of mechanistic factors influencing solvent-driven fractional crystallization of calcium sulfate
To advance dimethyl ether-driven fractional crystallization (DME-FC), a more sustainable method of water treatment and mineral recovery, a range of chemical equilibria were measured. These include varying concentrations of miscible organic solvents (MOS) used to experimentally measure the solvent-induced solid-liquid equilibrium (SLE) of calcium sulfate (CaSO 4 ) in water. Seven MOS, including dimethyl ether (DME), acetonitrile (MeCN), 1,4-dioxane, tetrahydrofuran (THF), acetone, ethanol, and diethylamine, were screened to establish trends associated with molecular volume, functional groups, and physical properties. The effect of MOS on CaSO 4 removal differed at concentrations <0.15 mol fraction MOS; MOS with greater molecular volume (THF, 1,4-dioxane, and diethylamine) induced greater CaSO 4 precipitation on a per mole basis. The solvent-induced SLE for all MOS converged between 0.15 and 0.2 mol fraction MOS, reaching a CaSO 4 concentration consistent with a water to MOS hydration ratio of 5:1 to 6:1, which may correspond to the solvent generating a solution-based pseudo-clathrate structure with continuity within the solution. Finally, solution pseudo-clathrate structures provide a mechanistic basis for DME-FC.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Efficient Screening of Bi–Metallic Electrocatalysts for Glycerol Valorization
Glycerol is a byproduct of biodiesel production and, as such, it is of limited economic value. By means of electrooxidation, glycerol can be used as a feedstock for scalable hydrogen production, in addition to conversion to value-added products. The development of novel and efficient catalytic electrode materials for the anodic side of the reaction is a key towards a hydrogen-based energy economy. In the present study, a computational screening protocol combining DFT, scaling relations, and microkinetic modeling allows for a rational selection of novel catalysts that can deliver efficient glycerol electrooxidation, low cost of production, and environmental sustainability. Activity and chemical selectivity towards hydrogen production on pure metal catalysts is discussed in terms of volcano-shaped plots. We find that the selectivity in the glycerol oxidation reaction is influenced by a different energy landscape when in the presence of water and best classified by a comparison of O—H and C—H bond-breaking barriers. In addition, we screened 3570 bi-metallic catalysts in the AB (L1 0 ) and A 3 B (L1 2 ) ordered structures for activity, stability, price, and toxicity. By filtering based on the criteria for toxicity, resistance to oxidation, miscibility, and price, we have identified 5 L1 0 structured catalysts (AgPd, AuPd, PtSb, CuPt, and AgPt) and 20 L1 2 catalysts (Ga 3 Ta, In 3 Ta, Ir 3 W, Ir 3 Mo, Cu 3 Pt, Ir 3 Ta, Ir 3 Re, Pd 3 Bi, Pd 3 Cu, Pd 3 W, Pd 3 Co, Pd 3 Sn, Pd 3 Mo, Pd 3 Ag, Pd 3 Ga, Pd 3 Ta, Au 3 Ru, Pd 3 In, Au 3 Ir, and Pd 3 Au) that are all predicted to show high activity. We also identify an additional 37 L1 0 and 92 L1 2 structured electrocatalysts with an anticipated medium-high activity.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Improved lipid analysis using a 2D-LC-MS system with a novel injection procedure
The aim of this study was to improve analysis of nonpolar lipidomics sample extracts using reversed phase (RP) chromatography. A 4/3/3 (v/v/v) mixture of methanol/methyl tert-butyl ether/chloroform (MeOH/MTBE/CHCl 3 , MMC) was chosen for sample extraction solvent based on its proven extraction capability for several lipid classes. To avoid carry over, loss of analytes and peak distortion the loops and all capillaries of the presented LC system were flushed and filled up with methanol until the analytical column. Here, the choice of methanol was due to its weak elution strength and being infinitely miscible with MMC and several other nonpolar solvents. This allowed injection of a 100 μl sample that was 20 μl nonpolar extraction solvent diluted fivefold with methanol. All lipids of 25 lipid classes were transferred quantitatively to the column head where the online dilution of methanol was carried out with aqueous eluent for focusing the lipid analytes. The weak elution strength of methanol prevented peak distortions. The consecutive reversed phase elution resulted in remarkably narrow peaks (full width at half maximum was 0.07–0.08 min typically) and enhanced sensitivity (limit of detection usually in sub nM region) because of increased sample injection volume and narrow peaks. Calibration and quality control samples made by diluting commercial lipid standards 200–50000 times confirmed the applicability of this approach both for targeted lipid quantification and for untargeted quantitative comparison of lipids from different sources.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗