Ionically conducting Li- and Na-phosphonates as organic electrode materials for rechargeable batteries.

Facilitating rapid charge transfer in electrode materials necessitates the optimization of their ionic transport properties. Currently, only a limited number of Li/Na-ion organic cathode materials have been identified, and those exhibiting intrinsic solid-phase ionic conductivity are even rarer. In this study, we present tetra-lithium and sodium salts with the generic formulae: A-Ph-CHP and A-Ph-PhP, wherein A = Li, Na; Ph-CHP = 2,5-dioxido-1,4-phenylene bis(methylphosphinate); Ph-PhP = 2,5-dioxido-1,4-phenylene bis(phenylphosphinate), as novel alkali-ion reservoir cathode materials.

Computing Excited States of Very Large Systems with Range-Separated Hybrid Functionals and the Exact Integral Simplified Time-Dependent Density Functional Theory (XsTD-DFT).

Simplified quantum chemistry (sQC) methods can routinely compute excited states for very large systems in an "all-atom" fashion. They are viable alternatives to regular multiscale schemes. sQC methods have the advantage of accounting explicitly for all of the environment at a quantum mechanical (QM) level.

Metal-Organic Frameworks (MOFs) and Their Composites for Oil/Water Separation.

Contamination of water by oil-based pollutants is a major environmental problem because of its harmful impact on human life, marine life, and the environment. As a result, a wide range of materials are being investigated for the effective separation of oil from water. Among these materials, metal-organic frameworks (MOFs) and their composites have emerged as excellent candidates due to their ultraporous structures with high surface areas that can be engineered to achieve high selectivity for one of the phases in an oil/water mixture for efficient water filtration.

Development of the design and synthesis of metal-organic frameworks (MOFs) - from large scale attempts, functional oriented modifications, to artificial intelligence (AI) predictions.

Owing to the exceptional porous properties of metal-organic frameworks (MOFs), there has recently been a surge of interest, evidenced by a plethora of research into their design, synthesis, properties, and applications. This expanding research landscape has driven significant advancements in the precise regulation of MOF design and synthesis. Initially dominated by large-scale synthesis approaches, this field has evolved towards more targeted functional modifications.

Violation of the Wiedemann-Franz Law and Ultralow Thermal Conductivity of TiCT MXene.

The high electrical conductivity and good chemical stability of MXenes offer hopes for their use in many applications, such as wearable electronics, energy storage, and electromagnetic interference shielding. While their optical, electronic, and electrochemical properties have been widely studied, information on the thermal properties of MXenes is scarce. In this study, we investigate the heat transport properties of TiCT MXene single flakes using scanning thermal microscopy and find exceptionally low anisotropic thermal conductivities within the TiCT flakes, leading to an effective thermal conductivity of 0.

On the Origin of Capacity Increase in Rechargeable Magnesium Batteries with Manganese Oxide Cathodes and Copper Metal Current Collectors.

Rechargeable magnesium batteries (RMBs), with Cu as positive electrode current collector (CC), typically display a gradual capacity increase with cycling. Whereas the origin of this was suggested in gradual active material electro-activation, the fact that this is prevalent in many positive electrode material systems remains unexplained. Herein, we elucidate the underlying mechanism through a series of multiscale joint operando X-ray characterizations, including operando synchrotron X-ray diffraction and imaging technology.

Improved electrical and thermoelectric properties of electrodeposited Bi Sb nanowire networks by thermal annealing.

Arrays of thermoelectric nanowires embedded in organic films are attracting increasing interest to fabricate flexible thermoelectric devices with adjustable dimensions and complex shapes, useful for sustainable power sources of portable electronic devices and wireless sensor networks. Here, we report the electrochemical synthesis of interconnected bismuth-antimony (Bi Sb ) nanowires (with 0.06 < < 0.

Critical factors influencing electron and phonon thermal conductivity in metallic materials using first-principles calculations.

Understanding the thermal transport of various metals is crucial for many energy-transfer applications. However, due to the complex transport mechanisms varying among different metals, current research on metallic thermal transport has been focusing on case studies of specific types of metallic materials. A general understanding of the transport mechanisms across a broad spectrum of metallic materials is still lacking.

Rapid and Specific Detection of Using Phage Protein-Based Lateral Flow Assays.

Rapid and precise diagnostic techniques are essential for identifying foodborne pathogens, including (), which poses significant challenges to food safety. Traditional detection methods are limited by long incubation times and high costs. In this context, gold nanoparticle (AuNP)-based lateral flow assays (LFAs) are emerging as valuable tools for rapid screening.

Physically crosslinked polyacrylates by quadruple hydrogen bonding side chains.

Dynamic polymer materials can be obtained by introducing supramolecular interactions between the polymer chains. Here we report on the preparation and mechanical properties of poly(methyl acrylate) (PMA) and poly(-butyl acrylate) (PBA) funcionalized with ureidopyrimidinone (UPy) in the side chains. In contrast to the traditional UPy with a methyl group, the selected UPy motif contained a branched alkyl side chain, which enhances solubility, compatibility with the polymer matrix and potentially prevents stacking of UPy dimers.

Enhanced spin Hall ratio in two-dimensional semiconductors.

The conversion efficiency from charge current to spin current via the spin Hall effect is evaluated by the spin Hall ratio (SHR). Through state-of-the-art ab initio calculations involving both charge conductivity and spin Hall conductivity, we report the SHRs of the III-V monolayer family, revealing an ultrahigh ratio of 0.58 in the hole-doped GaAs monolayer.

Dual Ion Co-Insertion Induced Spontaneous and Reversible Phase Conversion Chemistry for Unprecedented Zn Storage.

Prussian blue analogues are highly promising electrode materials due to their versatile electrochemical activity and low cost. However, they often suffer from severe structural damage caused by the Jahn-Teller distortion and dissolution of high-spin outer metal ions, resulting in poor cycle life. Material modification and electrolyte regulation have been the common approaches to address this issue, albeit with very limited success.

Current-controlled periodic double-polarity reversals in a spin-torque vortex oscillator.

Micromagnetic simulations are used to study a spin-torque vortex oscillator excited by an out-of-plane dc current. The vortex core gyration amplitude is confined between two orbits due to periodical vortex core polarity reversals. The upper limit corresponds to the orbit where the vortex core reaches its critical velocity triggering the first polarity reversal which is immediately followed by a second one.

Chain stretching in brushes favors sequence recognition for nucleobase-functionalized flexible precise oligomers.

Six different flexible stereocontrolled oligo(triazole-urethane)s substituted by precise sequences of nucleobases or analogs are synthesized. Molecular dynamics simulations indicate that the flexibility of the backbone leads to unspecific complexation of pairs of oligomers, irrespective of the complementarity of their sequences. This is ascribed to the existence of other interactions between pairs of oligomers, as well as to the spatial blurring of the sequence order encoded in the chemical structure of the chain due to its flexibility.

Optical materials discovery and design with federated databases and machine learning.

Combinatorial and guided screening of materials space with density-functional theory and related approaches has provided a wealth of hypothetical inorganic materials, which are increasingly tabulated in open databases. The OPTIMADE API is a standardised format for representing crystal structures, their measured and computed properties, and the methods for querying and filtering them from remote resources. Currently, the OPTIMADE federation spans over 20 data providers, rendering over 30 million structures accessible in this way, many of which are novel and have only recently been suggested by machine learning-based approaches.

Surface Chemistry of a Halogenated Borazine: From Supramolecular Assemblies to a Random Covalent BN-Substituted Carbon Network.

The on-surface synthesis strategy has emerged as a promising route for fabricating well-defined two-dimensional (2D) BN-substituted carbon nanomaterials with tunable electronic properties. This approach relies on specially designed precursors and requires a thorough understanding of the on-surface reaction pathways. It promises precise structural control at the atomic scale, thus complementing chemical vapor deposition (CVD).

Imaging Negative Charge around Single Vanadium Dopant Atoms in Monolayer Tungsten Diselenide Using 4D Scanning Transmission Electron Microscopy.

There has been extensive activity exploring the doping of semiconducting two-dimensional (2D) transition metal dichalcogenides in order to tune their electronic and magnetic properties. The outcome of doping depends on various factors, including the intrinsic properties of the host material, the nature of the dopants used, their spatial distribution, as well as their interactions with other types of defects. A thorough atomic-level analysis is essential to fully understand these mechanisms.

Merged-Beams Study of the Reaction of Cold HD^{+} with C Atoms Reveals a Pronounced Intramolecular Kinetic Isotope Effect.

We present a merged-beams study of reactions between HD^{+} ions, stored in the Cryogenic Storage Ring (CSR), and laser-produced ground-term C atoms. The molecular ions are stored for up to 20 s in the extreme vacuum of the CSR, where they have time to relax radiatively until they reach their vibrational ground state (within 0.5 s of storage) and rotational states with J≤3 (after 5 s).

Misleading Pore Size Measurements in Gelatin and Alginate Hydrogels Revealed by Confocal Microscopy.

It is a well-documented phenomenon that the porous structure of hydrogels observed with vacuum-based imaging techniques is generated during the freezing and drying process employed prior to observation. Nevertheless, vacuum-based techniques, such as scanning electron microscopy (SEM), are still being commonly used to measure pore sizes in hydrogels, which is often not representative of the actual pore size in hydrated conditions. The frequent underestimation of the impact of freezing and drying on hydrogel structures could stem from a lack of cross-fertilization between materials science and biomedical or food science communities, or from the simplicity and visually appealing nature of SEM imaging, which may lead to an overemphasis on its use.

An XPS Study of Electrolytes for Li-Ion Batteries in Full Cell LNMO vs Si/Graphite.

Two different types of electrolytes (co-solvent and multi-salt) are tested for use in high voltage LiNiMnO||Si/graphite full cells and compared against a carbonate-based standard LiPF containing electrolyte (baseline). Ex situ postmortem XPS analysis on both anodes and cathodes over the life span of the cells reveals a continuously growing SEI and CEI for the baseline electrolyte. The cells cycled in the co-solvent electrolyte exhibited a relatively thick and long-term stable CEI (on LNMO), while a slowly growing SEI was determined to form on the Si/graphite.

Six-Coordinated Co Single-Molecule Magnets: Synthetic Strategy, Structure and Magnetic Properties.

The pursuit of molecule-based magnetic memory materials contributes significantly to high-density information storage research in the frame of the ongoing information technologies revolution. Remarkable progress has been achieved in both transition metal (TM) and lanthanide based single-molecule magnets (SMMs). Notably, six-coordinated Co SMMs hold particular research significance owing to the economic and abundant nature of 3d TM ions compared to lanthanide ions, the substantial spin-orbit coupling of Co ions, the potential for precise control over coordination geometry, and the air-stability of coordination-saturated structures.

Regulating iminophosphorane PN bond reactivity through geometric constraints with cage-shaped triarylphosphines.

Structure-reactivity investigations and quantum-chemical parametrization of steric and electronic properties of geometrically constrained iminophosphoranes enabled the design of new frustrated Lewis pairs and revealed unusual properties at the phosphonium center embedded in the cage-shaped triptycene tricyclic scaffold.