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An ultrasonic nondestructive method for evaluating bonding interface properties using Stoneley waves was proposed. First, a theoretical model was established. In this model, the dispersion relationship of the Stoneley wave at the quartz–steel interface and the transient signals generated by a pulse were analyzed. Significant differences were observed in the dispersion characteristics of Stoneley waves under different weak bonding conditions. Laser ultrasonic experiments were conducted to confirm the theoretical predictions, in which different interfacial strengths were simulated through the bonding–curing times. Based on these results, the inversion method was implemented to reconstruct the interfacial stiffness by using the corresponding dispersion of the Stoneley wave at different quartz–steel bonding interfaces extracted by the spectral analysis method. The results showed a similar tendency to those shown by theoretical predictions. Finally, the reconstructed interfacial stiffnesses were used to calculate the transient waveforms of the interface waves at different bonding–curing times, and the results showed good consistency with the experimental results, thereby verifying the rationality of the inversion results. [ABSTRACT FROM AUTHOR]

Temporal coupled-mode theory (CMT) is an acclaimed and widely used theoretical framework for modeling the continuous-wave response and temporal dynamics of any integrated or free-space photonic resonant structure. It was initially employed to understand how energy is coupled into and out of a cavity and how it is exchanged between different resonant modes. In the 30 years that followed its establishment, CMT has been expanded to describe a broad range of nonlinear interactions as well (self- and cross-phase modulation, saturable absorption, frequency generation, gain, etc.). In this Tutorial, we thoroughly present the basic principles and the evolution of CMT throughout the years, showcasing its immense capabilities for the analysis and design of linear and nonlinear resonant photonic systems. Importantly, we focus on the examples of modern, open nanophotonic resonators incorporating contemporary bulk or sheet (2D) materials that may be lossy and dispersive. For each linear/nonlinear effect under study, we follow a meticulous, step-by-step approach, starting from an accurate model of the physical phenomenon and proceeding to its introduction in the CMT framework all the way to the efficient solution of the resulting system of equations. Our work highlights the merits of CMT as an efficient, accurate, and versatile theoretical tool. We envision that it can serve both as an introductory reference for any reader and as a comprehensive handbook on how to incorporate a broad range of linear and nonlinear effects in the CMT framework. [ABSTRACT FROM AUTHOR]

The vast majority of control schemes related to the sequential probability ratio test (SPRT) are designed for the purpose of monitoring only the process mean. Nonetheless, most manufacturing processes are vulnerable to external factors that cause the process mean and variability to change simultaneously. It is, therefore, crucial to consider a joint scheme for monitoring both the location and scale parameters of a production process. In this article, we develop a scheme that combines both mean and variance information in a single SPRT, known as the omnibus SPRT (OSPRT) chart. Expressions for the run-length properties of the OSPRT chart are derived by means of the Markov chain approach. We also propose optimal designs for the OSPRT chart based on two different metrics, i.e. by minimising the average time to signal and the average extra quadratic loss. Through a comprehensive analysis, this article reveals that the optimal OSPRT chart outperforms the classical $ \bar{X} $ X ¯ -S, weighted-loss cumulative sum, absolute-value SPRT, and two maximum weighted-moving-average-type charts. The optimal OSPRT chart also has the advantage of collecting a small number of samples on average before producing a decision. Finally, the implementation of the OSPRT chart is presented with a wire bonding industrial dataset. [ABSTRACT FROM AUTHOR]

In recent papers, Becke et al. [J. Chem. Phys. 158, 151103 (2023)] and then Becke [J. Chem. Phys. 159, 241101 (2023)] have developed a novel double hybrid density functional, "DH23," whose terms are based on good local physics. Its 12 coefficients are trained on the GMTKN55 (general main-group thermochemistry, kinetics, and noncovalent interactions) chemical database of Goerigk et al. [Phys. Chem. Chem. Phys. 19, 32184 (2017)]. The lowest GMTKN55 "WTMAD2" error to date for any hybrid or double hybrid density functional was obtained (1.73 kcal/mol for the revDH23 variant). Here, we simplify DH23 by introducing a dispersion damping scheme involving atomic numbers only and one global parameter. The resulting new functional, "DH24," performs as well as its predecessors. [ABSTRACT FROM AUTHOR]

In this work, the electromigration dispersion (EMD) due to the charged electrolytes in microchannels is considered without using the thin electrical double layer assumption. The electrokinetic flow and transport of ions are actuated within a rectangular micro-/nanochannel having a negative surface charge density under the influence of an external electric field. Due to the local variation of the conductivity and the nonvalidity of the electroneutrality condition, the local electric field varies as a function of the solute concentration, wall surface charge density, valency, and Debye layer length. The resulting electrokinetic flow due to the external electric field drives the fluid along with the charged species, where the Taylor–Aris dispersion separates the solutes into their different constituents. The local concentration dependence of the electric field leads to the formation of concentration profiles that are slightly asymmetric with respect to the standard Gaussian distribution. Including a finite Debye layer thickness has an effect on the advection of the species as well as the diffusion of the species. It is found that in cases where Debye layers are thicker, the species advects faster within the microchannel. This might give valuable insights into the nature of the EMD. Our model aims to predict the evolution of ionic concentration at all positions within the channel. A study of the higher-order statistics in skewness and kurtosis has also been conducted to obtain a better understanding of the idealized model consisting of a buffer solution. [ABSTRACT FROM AUTHOR]

In this work, we utilize our recently developed machine learning (ML)-corrected ab initio dispersion (aiD) potential, known as D3-ML, which is based on the comprehensive SAPT10K dataset and relies solely on Cartesian coordinates as input, to address the dispersion deficiencies in second-order Møller−Plesset perturbation theory (MP2) by replacing its problematic dispersion and exchange-dispersion terms with D3-ML. This leads to the development of a new dispersion-corrected MP2 method, MP2+aiD(CCD), which outperforms other spin-component-scaled and dispersion-corrected MP2 methods as well as popular ML models for predicting noncovalent interactions across various datasets, including S66 × 8, NAP6 (containing 6 naphthalene dimers), L7, S12L, DNA−ellipticine, the C60 dimer, and C60[6]CPPA. In addition, MP2+aiD(CCD) exhibits comparable or even superior performance compared to the contemporary ωB97M-V functional. The limited performance of pure ML models for systems outside the training set or larger than those in the training set highlights their instability and unpredictability. Conversely, the outstanding performance and transferability of the hybrid MP2+aiD(CCD) method can be attributed to the fusion of the physical electronic structure method and a data-driven ML model, combining the strengths of both sides. This investigation firmly establishes MP2+aiD(CCD) as one of the most accurate and reliable fifth-order scaling correlated wave function methods currently available for modeling noncovalent interactions, even for large complexes. MP2+aiD(CCD) is expected to be reliably applicable in investigating real-life complexes at the hundred-atom scale. [ABSTRACT FROM AUTHOR]

In this study, we introduce SAPT10K, a comprehensive dataset comprising 9982 noncovalent interaction energies and their binding energy components (electrostatics, exchange, induction, and dispersion) for diverse intermolecular complexes of 944 unique dimers. These complexes cover significant portions of the intermolecular potential energy surface and were computed using higher-order symmetry-adapted perturbation theory, SAPT2+(3)(CCD), with a large aug-cc-pVTZ basis set. The dispersion energy values in SAPT10K serve as crucial inputs for refining the ab initio dispersion potentials based on Grimme's D3 and many-body dispersion (MBD) models. Additionally, Δ machine learning (ML) models based on newly developed intermolecular features, which are derived from intermolecular histograms of distances for element/substructure pairs to simultaneously account for local environments as well as long-range correlations, are also developed to address deficiencies of the D3/MBD models, including the inflexibility of their functional forms, the absence of MBD contributions in D3, and the standard Hirshfeld partitioning scheme used in MBD. The developed dispersion models can be applied to complexes involving a wide range of elements and charged monomers, surpassing other popular ML models, which are limited to systems with only neutral monomers and specific elements. The efficient D3-ML model, with Cartesian coordinates as the sole input, demonstrates promising results on a testing set comprising 6714 dimers, outperforming another popular ML model, component-based machine-learned intermolecular force field (CLIFF), by 1.5 times. These refined D3/MBD-ML models have the capability to replace the time-consuming dispersion components in symmetry-adapted perturbation theory-based calculations and can promptly illustrate the dispersion contribution in noncovalent complexes for supramolecular assembly and chemical reactions. [ABSTRACT FROM AUTHOR]

Mexican-hat-shaped quartic dispersion manifests itself in certain families of single-layer two-dimensional hexagonal crystals such as compounds of groups III–VI and groups IV–V as well as elemental crystals of group V. A quartic band forms the valence band edge in various of these structures, and some of the experimentally confirmed structures are GaS, GaSe, InSe, SnSb, and blue phosphorene. Here, we numerically investigate strictly one-dimensional and quasi-one dimensional (Q1D) systems with quartic dispersion and systematically study the effects of Anderson disorder on their transport properties with the help of a minimal tight-binding model and Landauer formalism. We compare the analytical expression for the scaling function with simulation data to distinguish the domains of diffusion and localization regimes. In one dimension, it is shown that conductance drops dramatically at the quartic band edge compared to the quadratic case. As for the Q1D nanoribbons, a set of singularities emerge close to the band edge, suppressing conductance and leading to short mean-free-paths and localization lengths. Interestingly, wider nanoribbons can have shorter mean-free-paths because of denser singularities. However, the localization lengths sometimes follow different trends. Our results display the peculiar effects of quartic dispersion on transport in disordered systems. [ABSTRACT FROM AUTHOR]

The dispersion properties of the absorption coefficients [α(ν)] of different multi-component silicate oxide glasses have been studied in the frequency region below the boson peak by using THz-time-domain spectroscopy. The value of α(ν)/ν2 has been shown to exhibit a minimum level (R) at low frequency and subsequently a linear increase in the form of r(ν/νBP + E) with increasing frequency, where νBP is the boson peak frequency and R, r, and E are material-specific constants. It has also been found that R ∝ r and E is a constant common to most glasses. This α(ν)/ν2 behavior is ascribed to the dispersion property of the light-vibration coupling coefficient under the reasonable vibrational density of state function. The minimum (constant) and linear terms of the α(ν)/ν2 spectrum are originated from the physical/chemical disorder-induced charge fluctuations in the long-range scale (constant term) and short-range scale (linear term), respectively. The fluctuating charge (σ1) caused by uncorrelated, long-range disorders has primary significance for determining the sub-THz absorption dispersion properties, and its value has been determined for each glass material. [ABSTRACT FROM AUTHOR]

We report the dynamic characterization of the spin-torque-driven in-plane precession modes of a spin-torque nano-oscillator based on two different synthetic ferrimagnets: a pinned one characterized by a strong Ruderman–Kittel–Kasuya–Yosida (RKKY) interaction, which is exchange-coupled to an antiferromagnetic layer; and a non-pinned one characterized by weak RKKY coupling. The microwave properties associated with the steady-state precession of both synthetic ferrimagnets (SyFs) are characterized by high spectral purity and power spectral density. However, frequency dispersion diagrams of the damped and spin-transfer torque modes reveal drastically different dynamical behavior and microwave emission properties in both SyFs. In particular, the weak coupling between the magnetic layers of the non-pinned SyF raises discontinuous dispersion diagrams suggesting a strong influence of mode crossing. An interpretation of the different dynamical features observed in the damped and spin-torque modes of both SyF systems was obtained by solving simultaneously, in a macrospin approach, a linearized version of the Landau–Lifshitz–Gilbert equation including the spin-transfer torque term. [ABSTRACT FROM AUTHOR]

The investigation of charge carrier transport in state-of-the-art nanoelectronic devices based on III/V semiconductors proves to be challenging, even more so when the highly non-parabolic energy dispersion exhibited by these materials is taken into account. Unlike the common approach of neglecting this behavior by the use of the parabolic band approximation, a novel combination of a tight-binding approach with a quantum Liouville-type equation is introduced here, where any arbitrary energy dispersion can effectively be included. This leads to a discretization based on the atomic structure without the need for finite difference approximations of the Hamiltonian. Because this allows for the stationary as well as the transient simulation of quantum charge carrier transport, it is well suited for the analysis of ultrathin FETs such as dual-gate FETs when it is combined with a mode-space approach. We demonstrate that the parabolic approximation not only vastly underestimates the current densities when compared to the non-parabolic case but also fails to capture transient effects such as gain compression when amplifier operation is considered. [ABSTRACT FROM AUTHOR]

We propose a Brownian ratchet for the unidirectional transport of stimuli-responsive molecules confined in a series of asymmetric geometries. It relies on repetitive cycles of aggregation and dispersion, which cause significant changes in molecular distribution within the confining geometry and enable the Brownian motion of the molecules to be ratcheted in a specific direction. To demonstrate the feasibility of the proposed Brownian ratchet, we conducted Brownian dynamics simulations where stimuli-responsive molecules were repeatedly aggregated and dispersed in a series of truncated conical tubes by altering intermolecular interactions. These simulations demonstrated the unidirectional transport of the molecules, indicating the efficacy of the proposed Brownian ratchet. Furthermore, we found that it becomes more effective with higher concentrations of molecules. This study suggests that, through the deliberate control of molecular assembly and disassembly by stimuli-responsive intermolecular interactions, it is possible to achieve directional and controlled molecular transport in various nanoscale applications. [ABSTRACT FROM AUTHOR]

During the last few years, patchy colloidal dispersions have emerged as ideal candidates of glass-formers of systems composed of particles that interact with non-isotropic potentials. However, from the computational point of view, the characterization of their dynamical properties close to the glass transition via any kind of molecular dynamics simulation technique can be very difficult due to the slowing down of both the rotational and translational dynamics. Although a plethora of dynamical techniques have been developed to account for the dynamics of patchy colloids, new and complementary simulation techniques are required to explore, much faster and more efficiently, the dynamical arrest transition of patchy colloidal dispersions when computer simulation consists of a large number of particles and, due to the slow particle dynamics at the glass transition, an extended time window is explicitly required. Then, in this contribution, by means of the so-called dynamic-Monte Carlo method, we report on the dynamical arrest transition, both rotational and translational, of a bidisperse patchy colloidal dispersion, following three different paths along the density-temperature plane, including high densities and low temperatures. Although this method has not been extensively tested at extreme thermodynamic conditions, we show that even at the dynamical arrest transition, it allows us to extract good dynamical data from a complex system. Therefore, it turns out to be a promising technique to explore the onset of vitrification of anisotropic colloidal particles. [ABSTRACT FROM AUTHOR]

The small-signal equivalent circuit of GaN-based self-switching diodes has been obtained, which apart from the intrinsic R ‖ C branch, generally used to describe the diode performance, needs new elements to describe the low-frequency dispersion of the impedance originated by the presence of surface and bulk traps. The proposed model allows us to reproduce not only the high-frequency results (extracted from S-parameter measurements in the 40 MHz–43.5 GHz range) at room temperature, but also the low-frequency impedance measurements (75 kHz–30 MHz) at cryogenic temperatures down to 70 K. These new elements are a self-inductance associated to the effect of surface states (typical of a device with a high surface-to-volume ratio) and an extra series R – C branch modeling the influence of the bulk traps. [ABSTRACT FROM AUTHOR]

Time-aging-time superposition and the concept of single-parameter aging refer to the experimentally verified scenario in which the relaxation profile is shifted as a whole along the logarithmic time or frequency scale during physical aging, i.e., without changing the shape of the susceptibility spectrum or decay function. This homogeneous aspect of aging and structural recovery appears to contrast the heterogeneous nature of structural relaxation in equilibrium. A picture is proposed in which both structural recovery and relaxation are heterogeneous, but lacking a local correlation of time constants. This scenario is consistent with time-aging-time superposition and single-parameter aging, as well as with recovery and relaxation processes being subject to practically the same time constant dispersion. [ABSTRACT FROM AUTHOR]

A thermally driven needle-like (NL) to distorted perovskite (DP) phase transition in SrZrS3 was investigated by means of ab initio free energy calculations accelerated by machine learning. As a first step, a systematic screening of the methods to include long-range interactions in semilocal density functional theory Perdew–Burke–Ernzerhof calculations was performed. Out of the ten correction schemes tested, the Tkatchenko–Scheffler method with iterative Hirshfeld partitioning method was found to yield the best match between calculated and experimental lattice geometries, while predicting the correct order of stability of NL and DP phases at zero temperature. This method was then used in free energy calculations, performed using several approaches, so as to determine the effect of various anharmonicity contributions, such as the anisotropic thermal lattice expansion or the thermally induced internal structure changes, on the phase transition temperature (TNP→DP). Accounting for the full anharmonicity by combining the NPT molecular dynamics data with thermodynamic integration with harmonic reference provided our best estimate of TNL→DP = 867 K. Although this result is ∼150 K lower than the experimental value, it still provides an improvement by nearly 300 K compared to the previous theoretical report by Koocher et al. [Inorg. Chem. 62, 11134–11141 (2023)]. [ABSTRACT FROM AUTHOR]

A model system of identical particles interacting via a hard-sphere potential is essential in condensed matter physics; it helps to understand in and out of equilibrium phenomena in complex fluids, such as colloidal dispersions. Yet, most of the fixed time-step algorithms to study the transport properties of those systems have drawbacks due to the mathematical nature of the interparticle potential. Because of this, mapping a hard-sphere potential onto a soft potential has been recently proposed [Báez et al., J. Chem. Phys. 149, 164907 (2018)]. More specifically, using the second virial coefficient criterion, one can set a route to estimate the parameters of the soft potential that accurately reproduces the thermodynamic properties of a monocomponent hard-sphere system. However, real colloidal dispersions are multicomponent or polydisperse, making it important to find an efficient way to extend the potential model for dealing with such kind of many-body systems. In this paper, we report on the extension and applicability of the second virial coefficient criterion to build a description that correctly captures the phenomenology of both multicomponent and polydisperse hard-sphere dispersions. To assess the accuracy of the continuous potentials, we compare the structure of soft polydisperse systems with their hard-core counterpart. We also contrast the structural and thermodynamic properties of soft binary mixtures with those obtained through mean-field approximations and the Ornstein–Zernike equation for the two-component hard-sphere dispersion. [ABSTRACT FROM AUTHOR]

Many-body dispersion (MBD) is a powerful framework to treat van der Waals (vdW) dispersion interactions in density-functional theory and related atomistic modeling methods. Several independent implementations of MBD with varying degree of functionality exist across a number of electronic structure codes, which both limits the current users of those codes and complicates dissemination of new variants of MBD. Here, we develop and document libMBD, a library implementation of MBD that is functionally complete, efficient, easy to integrate with any electronic structure code, and already integrated in FHI-aims, DFTB+, VASP, Q-Chem, CASTEP, and Quantum ESPRESSO. libMBD is written in modern Fortran with bindings to C and Python, uses MPI/ScaLAPACK for parallelization, and implements MBD for both finite and periodic systems, with analytical gradients with respect to all input parameters. The computational cost has asymptotic cubic scaling with system size, and evaluation of gradients only changes the prefactor of the scaling law, with libMBD exhibiting strong scaling up to 256 processor cores. Other MBD properties beyond energy and gradients can be calculated with libMBD, such as the charge-density polarization, first-order Coulomb correction, the dielectric function, or the order-by-order expansion of the energy in the dipole interaction. Calculations on supramolecular complexes with MBD-corrected electronic structure methods and a meta-review of previous applications of MBD demonstrate the broad applicability of the libMBD package to treat vdW interactions. [ABSTRACT FROM AUTHOR]

We derive and implement an alternative formulation of the Stochastic Lanczos algorithm to be employed in connection with the Many-Body Dispersion model (MBD). Indeed, this formulation, which is only possible due to the Stochastic Lanczos' reliance on matrix-vector products, introduces generalized dipoles and fields. These key quantities allow for a state-of-the-art treatment of periodic boundary conditions via the O (N log (N)) Smooth Particle Mesh Ewald (SPME) approach which uses efficient fast Fourier transforms. This SPME-Lanczos algorithm drastically outperforms the standard replica method which is affected by a slow and conditionally convergence rate that limits an efficient and reliable inclusion of long-range periodic boundary conditions interactions in many-body dispersion modelling. The proposed algorithm inherits the embarrassingly parallelism of the original Stochastic Lanczos scheme, thus opening up for a fully converged and efficient periodic boundary conditions treatment of MBD approaches. [ABSTRACT FROM AUTHOR]

Surface property modification of catalyst support is a straightforward approach to optimize the performance of supported noble metal catalysts. In particular, oxygen vacancies and hydroxyl groups play significant roles in promoting noble metal dispersion on catalysts as well as catalytic stability. In this study, we developed a nanoflower-like TiO2-supported Pd catalyst that has a higher concentration of oxygen vacancies and surface hydroxyl groups compared to that of commercial anatase and P25 support. Notably, due to the distinctive structure of the nanoflower-like TiO2, our catalyst exhibited improved dispersion and stabilization of Pd species and the formation of abundant reactive oxygen species, thereby facilitating the activation of CO and O2 molecules. As a result, the catalyst showed remarkable efficiency in catalyzing the low-temperature CO oxidation reaction with a complete CO conversion at 80 °C and stability for over 100 h. [ABSTRACT FROM AUTHOR]

The influence of fluctuating charges or charge flow on the dynamic linear response properties of isolated molecules from the TS42 database is evaluated, with particular emphasis on dipole polarizability and C6 dispersion coefficients. Two new descriptors are defined to quantify the charge-flow contribution to response properties, making use of the recoupled dipole polarizability to separate isotropic and anisotropic components. Molecular polarizabilities are calculated using the "frequency-dependent atom-condensed Kohn–Sham density functional theory approximated to second order," i.e., the ACKS2ω model. With ACKS2ω, the charge-flow contribution can be constructed in two conceptually distinct ways that appear to yield compatible results. The charge-flow contribution is significantly affected by molecular geometry and the presence of polarizable bonds, in line with previous studies. We show that the charge-flow contribution qualitatively reproduces the polarizability anisotropy. The contribution to the anisotropic C6 coefficients is less pronounced but cannot be neglected. The effect of fluctuating charges is only negligible for small molecules with at most one non-hydrogen atom. They become important and sometimes dominant for larger molecules or when highly polarizable bonds are present, such as conjugated, double, or triple bonds. Charge flow contributions cannot be explained in terms of individual atomic properties because they are affected by non-local features such as chemical bonding and geometry. Therefore, polarizable force fields and dispersion models can benefit from the explicit modeling of charge flow. [ABSTRACT FROM AUTHOR]

Clusters are considered to become increasingly significant for elaborating the nanocrystal's formation mechanism. However, capturing the clusters with high chemical potential is challenging because of the lack of effective strategies. In this work, the key role of ligand–solvent interaction has been revealed for the stabilization of clusters in silver telluride synthesis. The Flory interaction coefficient that comprehensively regards the temperature and dispersion, polarity, and hydrogen bonding of the solvent has been used to evaluate the ligand–solvent interaction and thus assist in the design of synthetic systems. Small silver telluride clusters have been successfully captured, and the composition of the smallest cluster is determined as Ag7Te8(SCy)2 (SCy represents the ligand). This work provides new insights into the design of cluster/nanocrystal synthesis systems and paves the way to revealing the mechanism of precursor–cluster–nanocrystal conversion. [ABSTRACT FROM AUTHOR]

The oxygen evolution reaction (OER) is a primary bottleneck that disturbs the efficient hydrogen production from water using renewable electricity. Despite extensive studies, current benchmark NiFe oxyhydroxide catalysts need further development to reduce significant overpotentials for efficient OER. Here, we show that an oxalate-derived OER catalyst immediately converted to NiFe hydroxides in KOH is a promising candidate as a suitable OER catalyst. We find the significant influence of varying water content on morphological changes and Fe dispersion, impacting the intrinsic OER kinetics of the catalysts. Furthermore, the synthesis temperature proves crucial in controlling oxalate growth rates and suppressing Fe penetration into the bulk region of oxalates, resulting in a more uniform formation and widespread distribution of surface Fe sites. The optimized catalyst exhibits remarkable and stable catalytic performance, recording a current density of 200 mA cm⁻2 at an overpotential of 320 mV for 300 h. We present the significant influence of varying water content and synthesis temperature on nano-sized oxalate growth, consequently impacting the OER. [Display omitted] • The NiFe oxalate rapidly transforms into nanostructured NiFe oxyhydroxides upon immersion in KOH for OER. • The synthetic temperature and solution composition effects for the in-situ growth of oxalate are identified. • Microscopic and in-situ spectroscopic evidence revealed the nature of the catalyst phase and compositions. • The nano-pyramid-like oxalate exhibits the best catalytic performance. [ABSTRACT FROM AUTHOR]

On‐chip integrated meta‐optics hold tremendous potential for optical imaging and display applications compatible with integrated photonic devices. Despite recent endeavors in multi‐dimensional image display, it remains a challenge to realize dynamic holography applications with on‐chip integration scheme and facile accessible tuning approach. Herein, an on‐chip hydrogel‐waveguiding platform with single‐step fabrication is demonstrated for dynamic colorful holography. By exploiting the optical tunable property of the waveguiding hydrogel, the on‐chip hydrogel metasurface enables optical concealment ON/OFF and dynamic dual‐channel holographic switch within 310 ms through a simple exhalation process. Furthermore, utilizing the waveguiding hydrogel dispersion and the correlation between extraction efficiency and relative humidity, a color‐mixed holographic image is encrypted and successfully exhibited at specific humidity condition. Beyond the conventional static on‐chip monochromatic holography, such a dynamic on‐chip hydrogel platform enjoys satisfactory humidity‐responsivity, high integration capability, full‐color potential, and zero‐order diffraction interference‐free, which suggests potential applications in active optical information concealment/encryption, full‐color holography, and next‐generation wearable AR devices. [ABSTRACT FROM AUTHOR]

Here, we demonstrate a synthetic approach to precise size control of PNIPAM-based core@shell nanoparticles prepared by microemulsion polymerization as well as control of low critical solution temperature (LCST) of their water dispersions. The size of the PS-core can be tuned to ∼30 nm by a simple increase of mechanical stirring up to 1200 rpm, while the thickness of the thermoresponsive @poly(N-isopropyl acrylamide-co-acrylamide) shell can be controlled by varying the polymerization time. The effect of not only a molar ratio or co-monomer nature but also a strong influence of a thermoresponsive shell thickness on the LCST was found. [ABSTRACT FROM AUTHOR]

This paper is devoted to N -wave equations with constant boundary conditions related to symplectic Lie algebras. We study the spectral properties of a class of Lax operators L , whose potentials Q (x , t) tend to constants Q ± for x → ± ∞. For special choices of Q ± , we outline the spectral properties of L , the direct scattering transform and construct its fundamental analytic solutions. We generalize Wronskian relations for the case of CBC — this allows us to analyze the mapping between the scattering data and the x -derivative of the potential Q x . Next, using the Wronskian relations, we derive the dispersion laws for the N -wave hierarchy and describe the NLEE related to the given Lax operator. [ABSTRACT FROM AUTHOR]

Polymer‐based radiation shielding materials are receiving more and more interests due to their desirable advantages in lightweight and maneuverability. Herein, we employ polypropylene (PP) as the matrix to construct γ‐ray shielding composites through the embedment of PbO particles with a wet reaction melt blending method. From the changes in dynamic rheological behaviors and fracture surface of PP/PbO composite, it can be found that the gradient addition of PbO particles facilitates the formation of heterogeneous network structure with, and high PbO content may make the composites undergo a “liquid–solid” transition. Rheological temperature and time scanning show that both PbO content and heterogeneous network structure greatly contribute to the storage modulus (G') and thermal stability. The γ‐ray (137Cs) shielding tests manifest that BPP/PbO‐4 has the best shielding performance, whose thicknesses of half value layer (HVL) and tenth value layer (TVL) are 0.32 and 1.05 cm, respectively, obviously smaller than those shielding materials ever reported. The analyses on effective atomic number (Zeff) and effective electron density (NE) reveal that the good shielding performance of BPP/PbO‐4 benefits from its proper content and dispersion of PbO particles. [ABSTRACT FROM AUTHOR]

Colloidal polymers, and in particular aqueous polymer dispersions, are widely used in commercial applications such as coatings and adhesives. Historically, the solvent resistance and mechanical properties of these systems have been improved by covalently crosslinking the polymer chains after drying. More recently, work has been directed toward replacing this covalent crosslinking, which typically involves highly reactive functional groups, by physical crosslinking through the use of supramolecular interactions. While conceptually similar to the use of covalent crosslinking, physical crosslinking has a unique influence on the rheology of the polymer, which leads to substantial differences in the development of mechanical strength during drying, as well as the mechanical properties of the final polymer film. In this perspective, the advantages and challenges of this approach are outlined, and an outlook for future research in this direction is provided. [ABSTRACT FROM AUTHOR]

The two‐dimensional (2D) inorganic fillers could significantly improve the properties of polyolefin, thereby satisfying a wider range of applications. Herein, in this research, high‐performance polyethylene (PE)/siloxene nanocomposites were prepared through an in‐situ polymerization with layered siloxene‐supported Ti‐based catalyst. The catalytic ethylene polymerization activity of the siloxene‐supported Ziegler‐Natta catalyst was almost twice that of the MgCl2/TiCl4 catalyst when equal weights of catalysts were used. During the in‐situ polymerization, the layered siloxene fillers exhibited uniform dispersion within the PE matrix. The incorporation of a minimal amount of siloxene filler resulted in a notable enhancement in the thermal stability and mechanical properties of PE. The breaking strength, modulus, elongation at break, and Td5% of PE/siloxene nanocomposites with only 0.71 wt% siloxene were increased by 115.7%, 45.6%, 50.6%, and 58.2°C, respectively. Therefore, this research presents a straightforward method for manufacturing PE with outstanding performance. Highlights: PE/siloxene nanocomposites were prepared through in‐situ polymerization.Siloxene is uniformly scattered in the PE matrix.The siloxene and matrix exhibit excellent interfacial adhesion.PE/siloxene nanocomposites with excellent properties were obtained. [ABSTRACT FROM AUTHOR]

AbstractMorin hydrate (MH) is a bioflavonoid belonging to flavonol class. Despite its pharmacological activities, MH has inherent low aqueous solubility and chemical instability hindering biological applications of this flavonol. In this regard, this study aimed to develop and characterize nanoemulsion containing MH. Nanoemulsion formulations were prepared using phase inversion temperature method and characterized by size, polydispersity index (PdI), physical stability, AFM analysis, incorporation efficiency (IE), and in vitro release. Following the formulation design, F10 formulation was chosen to incorporate MH. Nanoemulsion containing MH (MH-NE) showed droplet size in nanometric scale (< 100 nm) with homogeneous size distribution (PdI < 0.1). In addition, good physical stability of MH-NE was demonstrated using analytical photocentrifugation method where the light transmission profiles did not change throughout the emulsions. According to AFM analysis, oil droplets were mostly spherical or semi-spherical having sizes uniformly distributed. The IE of MH into nanoemulsion was approximately 100%, and in vitro release profile of this flavonol from formulation was gradual throughout the experiment. Therefore, using a reproducible method of low energy emulsification we developed a stable colloidal dispersion of nanoemulsion containing MH. [ABSTRACT FROM AUTHOR]

In this work, we propose elastic metamaterials with phase discontinuities to steer the propagation of near-source bulk waves in a semi-infinite elastic medium. Our design exploits an array of embedded subwavelength resonators with tailored masses to attain a complete phase shift spanning 0−2π. This phase control allows for diverse wave functionalities, such as directional refraction and energy focusing. Through the use of dispersion diagrams and the generalized Snell's law, along with a multiple scattering formulation, we analytically demonstrate the effectiveness of our design in achieving the desired wavefront manipulation. The proposed design has the potential to advance the field of guiding elastic waves using metamaterials and find practical applications in areas such as isolating ground-borne vibrations in densely urbanized regions and energy harvesting. This article is part of the theme issue 'Current developments in elastic and acoustic metamaterials science (Part 1)'. [ABSTRACT FROM AUTHOR]

Introduction: Cusp ion dispersion signatures reflect properties of remote magnetic reconnection. Since the cusp is easier to observe in situ compared to the reconnection x-line, ion dispersions provide key insight on whether reconnection is variable in space and time. This study is motivated by a specific dispersion signature having two ion populations separated in energy but not space. These are known as overlapping dispersions because when observed by low-Earth orbiting satellites traversing the cusp, they appear as two dispersed ion populations overlapping in magnetic latitudes. Overlapping dispersion signatures have been observed for all interplanetary magnetic field (IMF) orientations and have been associated with multiple reconnection processes, but the three-dimensional magnetic reconnection topology and particle trajectories have not been examined. Methods: Forward particle tracing using the GAMERA-CHIMP global magnetohydrodynamic (MHD) with test particle framework is carried out to construct ion dispersion signatures throughout the cusp. Under idealized solar wind driving with steady purely southward IMF, both standard and overlapping dispersions are found. Results: Analysis of the test particle trajectories shows that the higher energy population of the overlapping dispersion travels along the axis of a flux rope before heading into the cusp, whereas the lower energy population goes directly into the cusp. Furthermore, the overlapping dispersions observed by the synthetic satellites compare well to Defense Meteorological Satellite Program (DMSP) F16 observations during strongly southward IMF. Discussion: It is thus concluded that during strongly southward IMF, cusp-entering particles interacting with a magnetopause flux rope (generated by secondary reconnection) is one way to produce an overlapping dispersion. This study lays the groundwork for the forthcoming NASA Tandem Reconnection and Cusp Electrodynamics Reconnaissance Satellites (TRACERS) mission, which will connect the cusp to the magnetosphere--discovering how spatial or temporal variations in magnetic reconnection drive cusp dynamics. The expected launch of TRACERS is in 2025. [ABSTRACT FROM AUTHOR]

Sotorasib is approved to be taken as 960 mg orally once daily (8 × 120‐mg tablets) for the treatment of KRAS G12C‐mutated nonsmall cell lung cancer. Dispersion of tablets in water could be an alternative method for patients who require a liquid formulation due to dysphagia and enteral administration. A clinical study was conducted to assess the pharmacokinetics of 960 mg of sotorasib administered as tablets and as tablets dispersed in water in healthy volunteers. Each subject received 960 mg of sotorasib by mouth, as tablets and as tablets dispersed in water on Days 1 and 4. Sotorasib median time to maximum observed plasma concentration was similar when administered as tablets and as tablets predispersed in water. The geometric least squares mean ratios (water dispersion/tablets) for area under the concentration‐time curve from time 0 extrapolated to infinity and maximum observed plasma concentration were 1.049 and 1.080, respectively. Sotorasib 960 mg was well tolerated. Administration of 960 mg of sotorasib as tablets predispersed in water achieved similar systemic exposures to that of sotorasib administered as oral tablets. In vitro evaluations were performed to assess the feasibility of administering sotorasib through an enteral feeding tube. Approximately 98% of sotorasib was recovered, with no new impurities, from enteral feeding tubes. Collectively, these results support that sotorasib can be administered by mouth and via enteral feeding tubes as tablets predispersed in water. [ABSTRACT FROM AUTHOR]

In the conducted research study, solubility investigation was performed to elucidate the dissolution rate and behaviour of a drug incorporated within a solid dispersion matrix. The foremost objective was to appraise the impact of formulation parameters on the improvement of drug's solubility, the list of factors influencing the bioavailability. To this end, a systematic series of experiments were undertaken, wherein the drug was co-precipitated with a hydrophilic polymer carrier using various solvent systems and ratios. The resulting solid dispersions were meticulously characterized, employing state-ofthe-art analytical techniques. Subsequently, solubility profiles were generated through equilibrium solubility studies, encompassing a range of pH conditions and temperatures, to comprehensively evaluate the dissolution behaviour of the drug. Based on study, it was concluded that the solubility of Pazopanib Hydrochloride (Pazopanib base) is significantly increased from 0.001 mg/ml to ~8.000 mg/ml. the same was confirmed from the analytical tools. Analytical tools also confirm the conversion of crystalline form to amorphous form. The outcomes of these investigations provide essential insights into the potential utility of solid dispersion systems as a viable strategy for enhancing the solubility and, consequently, the therapeutic efficacy of the drug in question. [ABSTRACT FROM AUTHOR]

The incorporation of nanoparticles can significantly enhance the properties of polymers. However, the industrial production of nanocomposites presents a technological challenge in achieving the proper dispersion of nanoparticles within the polymer matrix. In this work, a novel device is presented that can be seamlessly integrated with standard twin-screw extruders, enabling the application of ultrasonic vibration to molten polymeric material. The primary objective of this study is to experimentally validate the effectiveness of this technology in improving the dispersion of nanoparticles. To accomplish this, a comparative analysis was carried out between nanocomposites obtained through conventional compounding extrusion and those processed with the assistance of ultrasonic vibrations. The nanocomposites under investigation consist of a polypropylene (PP) matrix reinforced with nano clays (Cloisite 20A) at a target loading ratio of 5% by weight. To comprehensively evaluate the impact of the ultrasound-assisted compounding, various key properties were assessed, such as the melt flow index (MFI) to characterize the flow behavior, mechanical properties to evaluate the structural performance, oxygen barrier properties to assess potential gas permeability, and microstructure analysis using Scanning Electron Microscopy (SEM) for detailed morphology characterization. The results suggested an improvement in nanoparticle dispersion when using the ultrasound device, particularly when the intensity was adjusted to 60%. [ABSTRACT FROM AUTHOR]

The second and final part of the review. Provides general information about sub- and supercritical extraction (pressurized liquid extraction, subcritical water extraction, supercritical fluid extraction), matrix solid-phase dispersion and the QuEChERS method. Based on an analysis of review works, information on the features of sample preparation using these methods is systematized, experimental parameters affecting extraction efficiency are considered, and examples of using these methods for isolating organic compounds in the analysis of solid environmental samples, food products, and plants are given. [ABSTRACT FROM AUTHOR]

The split‐and‐delay unit (SDU) at FLASH2 will be upgraded to enable the simultaneous operation of two temporally, spatially and spectrally separated probe beams when the free‐electron laser undulators are operated in a two‐color scheme. By means of suitable thin filters and an optical grating beam path a wide range of combinations of photon energies in the spectral range from 150 eV to 780 eV can be chosen. In this paper, simulations of the spectral transmission and performance parameters of the filter technique are discussed, along with a monochromator with dispersion compensation presently under construction. [ABSTRACT FROM AUTHOR]

A growing number of studies test key cultural constructs used in comparative political research for invariance across countries, only to declare these constructs incomparable if the invariance tests fail. The assumption underlying this kind of conclusion is that between-country differences in within-country factor solutions reflect cross-cultural inequivalence of the respective survey items. Using a Bayesian approach, we explore variation in measurement quality across countries focusing on sexual emancipation. We find that between-country differences in factor solutions reflect little more than imbalances in within-country dispersions of the construct items. As we demonstrate, discrete and bounded response scales used in standard surveys enforce a mathematical relationship between extreme country means, low within-country dispersions, and weak factor solutions. We formalize this insight by introducing a between–within model of cultural variation. Our contribution calls into question the practice of declaring constructs to be incomparable based on failed invariance tests. [ABSTRACT FROM AUTHOR]

In this work, we compare and contrast the phenomenological changes in passive tracer dispersion at asymptotically small to O(1) Rossby numbers using idealized two-dimensional flows generated by a two-vertical-mode model. With increasing flow Rossby numbers, we find that the forward flux of tracer variance increases monotonically and the tracer variance spectra show severe depletion of the tracer field, indicating enhanced stirring of the tracer by higher Rossby number flows. On examining the physical structure of the tracer flux and its connection to strain- and vorticity-dominant regions in the flow, we find that a major share of the tracer flux is located in high-shear, strain-dominant regions between coherent vortices at low Rossby numbers, while at higher Rossby numbers, the tracer flux is primarily located in vorticity-dominant regions that are composed of fragmented bits of vorticity. The tracer field is anticorrelated with the tracer flux, i.e., tracer variance is higher in physical regions where tracer flux is lower and vice versa. Our results highlight multiple anisotropic features of submesoscales that enhance tracer dispersion at O(1) Rossby numbers and emphasize the need to take these into account while developing parameterizations for large-scale models. [ABSTRACT FROM AUTHOR]

Wetlands are characterized by flow and environmental dispersion, which are necessary in the water management system. Contaminant transport in wetlands has a significant effect in the field of biology and environmental fluid dynamics for the conservation of fish and wildlife species, erosion prevention, and mainly recreation. When an instantaneous contaminant is released into a wetland, both boundary absorptions and wind have a significant impact on the contaminant dispersion process. The present study highlights the wind effects and boundary absorption on environmental dispersion and stream-wise mean concentration in a width-dominated flow for a shallow wetland. A multi-scale time period is considered to determine the dispersion model, which illustrates the contaminant transport process greatly affected by different ecological parameters like dispersion time, boundary absorption, tortuosity and vegetation drag. It is noted that the stream-wise concentration distribution is almost identical to the transversal concentration distribution due to tortuosity and bottom vegetation effect. It is noticed that the stream-wise concentration of contaminant gradually decreases due to the increase of vegetation parameters and tortuosity. The distribution of flow velocity is derived analytically from the momentum equation for different wind strengths. The effect of boundary absorption strength on stream-wise and mean concentration are discussed. Also, it is evident that the distribution of concentration is complex for boundary absorption under the effects of wind. [ABSTRACT FROM AUTHOR]

This paper is devoted to the study of the following fourth order Schrödinger equation with mixed dispersion on M N , an N-dimensional Cartan-Hadamard manifold. Namely we consider 4NLS i ∂ t ψ = - Δ M 2 ψ + β Δ M ψ + λ | ψ | 2 σ ψ in R × M , ψ (0 , ·) = ψ 0 ∈ X , where β ≥ 0 , λ = { - 1 , 1 } , 0 < σ < 4 / (N - 4) + , Δ M is the Laplace-Beltrami operator on M and X = L 2 (M) or X = H 2 (M) . At first, we focus on the case where M is the hyperbolic space H N . Using the fact that there exists a Fourier transform on this space, we prove the existence of a global solution to (4NLS) as well as scattering for small initial data provided that N ≥ 4 and 0 < σ < 4 / N if X = L 2 (H N) or 0 < σ < 4 / (N - 4) + if X = H 2 (H N) . Next, we obtained weighted Strichartz estimates for radial solutions to (4NLS) on a large class of rotationally symmetric manifolds by adapting the method of Banica and Duyckaerts (Dyn. Partial Differ. Equ., 07). Finally, we give a blow-up result for a rotationally symmetric manifold relying on a localized virial argument. [ABSTRACT FROM AUTHOR]

With the incorporation of heteroatomic B into single-atom Fe catalyst (Fe SA -NC), a catalyst named Fe SA -BNC with a configuration of Fe-N 3 B 1 had been synthesized for the oxygen reduction reaction (ORR). The low electronegativity of B induced charge redistribution around the active center Fe, thereby modulating the ORR activity. The Fe SA -BNC catalyst demonstrated an outstanding ORR performance in alkaline conditions, with a half-wave potential of 0.87 V. [Display omitted] • Coordination of low electronegativity B with Fe atom. • Regulating the charge states of the active site Fe. • The decrease of the d -band center of Fe promoting the desorption of ORR intermediates and enhancing the ORR performance. Despite extensive research has been conducted on atomic dispersion catalysts for various reactions, altering the electronic structure of the central metal to enhance electrochemical reactivity remains a challenging task. Herein, the electrochemical reactivity was considerably enhanced by introducing heteroatomic B to adjust the d -band of single Fe center. In specific, the obtained Fe SA -BNC catalyst demonstrated an outstanding ORR performance (E 1/2 = 0.87 V) and exhibited greater long-term durability in alkaline media compared to Pt/C. The performance of Fe SA -BNC in Zn–air battery was also higher than that of Pt/C. According to theoretical calculations, a downward shift in the d -band center of Fe was induced by introducing B, thereby improving the desorption of intermediates and facilitating the oxygen reduction reaction (ORR). [ABSTRACT FROM AUTHOR]

Why do cities differ so much in productivity? A long literature has sought out systematic sources, such as inherent productivity advantages, market access, agglomeration forces, or sorting. We document that up to three-quarters of the measured regional productivity dispersion is spurious, reflecting the "luck of the draw" of finite counts of idiosyncratically heterogeneous plants that happen to operate in a given location. The patterns are even more pronounced for new plants, hold for alternative productivity measures, and broadly extend to European countries. This large role for individual plants suggests a smaller role for places in driving regional differences. [ABSTRACT FROM AUTHOR]

Partial Fourier encoding is popular in single‐shot (ss) diffusion‐weighted (DW) echo planar imaging (EPI) because it enables a shorter echo time (TE) and, hence, improves the signal‐to‐noise‐ratio. Motion during diffusion encoding causes k‐space shifting and dispersion, which compromises the quality of the homodyne reconstruction. This work provides a comprehensive understanding of the artifacts in homodyne reconstruction of partial Fourier ss‐DW‐EPI data in the presence of motion‐induced phase and proposes the motion‐induced phase‐corrected homodyne (mpc‐hdyne) reconstruction method to ameliorate these artifacts. Simulations with different types of motion‐induced phase were performed to provide an understanding of the potential artifacts that occur in the homodyne reconstruction of partial Fourier ss‐DW‐EPI data. To correct for the artifacts, the mpc‐hdyne reconstruction is proposed. The algorithm recenters k‐space, updates the partial Fourier factor according to detected global k‐space shifts, and removes low‐resolution nonlinear phase before the conventional homodyne reconstruction. The mpc‐hdyne reconstruction is tested on both simulation and in vivo data. Motion‐induced phase can cause signal overestimation, worm artifacts, and signal loss in partial Fourier ss‐DW‐EPI data with the conventional homodyne reconstruction. Simulation and in vivo data showed that the proposed mpc‐hdyne reconstruction ameliorated artifacts, yielding higher quality DW images compared with conventional homodyne reconstruction. Based on the understanding of the artifacts in homodyne reconstruction of partial Fourier ss‐DW‐EPI data, the mpc‐hdyne reconstruction was proposed and showed superior performance compared with the conventional homodyne reconstruction on both simulation and in vivo data. [ABSTRACT FROM AUTHOR]

A shallow-water wave propagation model can be described as a generalized Rosenau–Burgers equation with strong nonlinearity and high-order dispersion terms. In this paper, we propose two generalized high-order (up to eighth-order) compact finite difference schemes for solving the generalized Rosenau–Burgers equation. The first scheme is a two-level nonlinear Crank–Nicolson difference scheme and the second is a three-level linearized difference scheme. We derive the discrete mass and energy properties, and provide rigorous proofs for the boundedness, existence, and convergence with order O (τ 2 + h s) (s = 4 , 6 , 8) of these proposed generalized compact difference schemes, where τ and h denote the time- and space-steps, respectively. Finally, the validity of the theoretical analysis is verified through numerical experiments, confirming the effectiveness of the proposed schemes. [ABSTRACT FROM AUTHOR]

Coarse grained simulations were adopted to describe the encapsulation and dispersion of fullerene C$_{60}$ 60 by hexaoxyethylene dodecyl ether (C$_{12}$ 12E$_6$ 6) surfactants. The self-organised structures of C$_{12}$ 12E$_6$ 6 molecules in water were captured and the characteristics of micelles composed of different number of C$_{12}$ 12E$_6$ 6 molecules were analysed. We found that C$_{60}$ 60 molecules alone or in clusters can spontaneously translate into the hydrophobic core of micelles. One monomeric C$_{60}$ 60 can explore the hydrocarbon-chain region of the micelles with different sizes, and two different preferential locations of C$_{60}$ 60 are observed. The small C$_{60}$ 60 clusters can disaggregate after entering the micelle. Larger C$_{60}$ 60 clusters can penetrate into the micelle as solid-like nanoparticles, although they are partially disaggregated. When investigating the self-assembly of C$_{12}$ 12E$_6$ 6 surfactants and C$_{60}$ 60 molecules, we found that it is very difficult to disperse C$_{60}$ 60 in the micelle monomolecularly. At high molar ratio of C$_{12}$ 12E$_6$ 6/C$_{60}$ 60, colloidal nanoC$_{60}$ 60 aggregates form with C$_{12}$ 12E$_6$ 6 surfactants adsorbed on the surface. Our simulations provide an explanation for the different observations in fullerene solubilization in micellar solutions and give a guideline for further solubilization of pristine fullerene or small hydrophobic molecules with surfacant micelles, which is helpful for the design of new micelle-based delivery vehicles. [ABSTRACT FROM AUTHOR]

Achieving chemical accuracy in describing reactions involving both main‐group elements and transition metals poses a substantial challenge for density functional approximations (DFAs), primarily due to the significantly different behaviors for electrons moving in the s,p‐orbitals or in the d,f‐orbitals. MOR41, a representative dataset of transition metal chemistry, has highlighted the PWPB95‐D3(BJ) functional, a B2PLYP‐type doubly hybrid (bDH) approximation equipped with an empirical dispersion correction, as the leading functional thus far (Dohm et al., J Chem Theory Comput 2018;14: 2596–2608). However, this functional is not among the top bDH methods for main‐group chemistry (Goerigk et al., Phys Chem Chem Phys. 2017;19: 32184). Conversely, bDH methods such as DSD‐BLYP‐D3, proficient in main‐group chemistry, often falter for transition metal chemistry. Herein, taking advantage of the home‐made Rust‐based Electronic‐Structure Toolkits, we examine a suite of XYG3‐type doubly hybrid (xDH) methods. We confirm that the trade‐off in descriptive accuracy between main‐group and transition metal systems persists within the realm of perturbation theory (PT2)‐based xDH methods. Notably, however, our study ushers in a pivotal advance with the recently proposed renormalized xDH method, R‐xDH7‐SCC15. This method not only distinguishes itself among the elite methods for main‐group chemistry, but also achieves an unprecedented accuracy for the MOR41 dataset, outperforming all other reported DFAs. The efficacy of R‐xDH7‐SCC15 stems from the successful integration of a renormalized PT2 correlation model (rPT2) and a machine‐learning strong‐correlation correction (SCC15), marking a significant step forward in the realm of computational chemistry. [ABSTRACT FROM AUTHOR]

In this study, a γ‐boehmite (γ‐AlOOH) – PEG/polyethylene (PE) lithium‐ion battery separator was fabricated using a dip‐coating method, with γ‐AlOOH nanowhiskers being synthesized directly through a hydrothermal process,and polyethylene glycol 10000 (PEG‐10000) was chosen for the first time as a dispersant for the γ‐AlOOH nanowhiskers in the PE coating slurry{Lee, 2014 #7}. Simultaneously, the membrane's performance was characterized, confirming the significant dispersion effect of PEG‐10000, resulting in a porosity as high as 64 % in the AlOOH‐PEG/PE, a substantial increase compared to the PE separator (40 %). The AlOOH‐PEG/PE separator maintains its structural integrity even after a 0.5 h test at 200 °C, showcasing outstanding stability and significantly improved safety. Besides, the LIB half cells assembled with the PE/AlOOH‐PEG separator exhibited remarkable performance, with a capacity of 73.9 % in power capability (at 5 C rate) and a 97.1 % discharge capacity retention rates in cycle performance (after 400 cycles, at 2 C rate). Furthermore, lithium iron phosphate (LiFePO4) batteries utilizing the AlOOH‐PEG/PE separator demonstrated significantly enhanced cycling stability and rate capacity. [ABSTRACT FROM AUTHOR]