Search

Here, we introduce the synthesis and deposition of organic/inorganic composite ink on cellulose paper using a rapid ultrasonic spray deposition approach that can be incorporated as a counter electrode (CE) in flexible dye-sensitized solar cells (FDSSCs). The composite ink comprised a copper indium sulfide (CuInS2) nanostructure ink and dispersion of poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate) (PEDOT:PSS) in water. Fabricated counter electrodes are biodegradable, environment-friendly, flexible, and economical and meet the requirements for sustainable green energy. To evaluate the catalytic activities and power conversion efficiencies of DSSCs, the produced CuInS2/PEDOT:PSS composite ink-based CEs were compared with PEDOT:PSS counter electrodes. Cyclic voltammetry studies found that CuInS2/PEDOT:PSS had a greater cathodic charge transfer current density (Jc) (−1.23 mA cm−2). Moreover, it was found that the potential separation values are small, which indicate a stronger catalytic activity than PEDOT:PSS counter electrodes. The observed exchange current density (J0) was 3.98 mA cm−2, while the limiting current density (Jlim) increased to 45.7 mA cm−2, indicating a fast redox diffusion rate of the CuInS2/PEDOT:PSS CE. The photovoltaic performances of CuInS2/PEDOT:PSS and PEDOT: PSS-based DSSC's were measured and determined to be 5.66% and 4.41%, respectively, while the performance of CuInS2/PEDOT:PSS FDSSC composed of cellulose paper was 1.06%. [ABSTRACT FROM AUTHOR]

Paper-based devices have recently emerged as simple and low-cost paradigms for fluid manipulation and analytical/clinical testing. However, there are significant challenges in developing paper-based devices at the system level, which contain integrated paper-based power sources. Here, we report a microfabricated paper-based bacteria-powered battery that is capable of generating power from microbial metabolism. The battery on paper showed a very short start-up time relative to conventional microbial fuel cells (MFCs); paper substrates eliminated the time traditional MFCs required to accumulate and acclimate bacteria on the anode. Only four batteries connected in series provided desired values of current and potential to power an LED for more than 30 minutes. The battery featured (i) a low-cost paper-based proton exchange membrane directly patterned on commercially available parchment paper and (ii) paper reservoirs for holding the anolyte and the catholyte for an extended period of time. Based on this concept, we also demonstrate the use of paper-based test platforms for the rapid characterization of electricity-generating bacteria. This paper-based microbial screening tool does not require external pumps/tubings and represents the most rapid test platform (＜50 min) compared with the time needed by using traditional screening tools (up to 103 days) and even recently proposed MEMS arrays (＜ 2 days). [ABSTRACT FROM AUTHOR]

Surface enhanced Raman spectroscopy (SERS) is a highly sensitive technique for the non- or minimally invasive identification of molecules at very low concentrations. In this work, SERS is exploited using naked laser-ablated gold nanoparticles (AuNPs) for the detection of dyes on artificially aged paper inked with a ballpoint pen. Although several studies on inks with SERS are present in the literature, most of them report on the investigations on freshly prepared products, and less information is present on the detection of aged dyes and inks using SERS. Ballpoint inks are commonly used in daily activities, but have also been employed by several contemporary artists. These inks are very sensitive to light, and they discolor rapidly, making their detection demanding. In the present work, the SERS spectra of a ballpoint pen ink on two types of paper were analyzed after light-induced ageing, and the importance of the dye–AuNP interaction is discussed. The results show that the interpretation of the SERS spectra of the aged samples, such as those of interest in the Cultural Heritage field, is a tricky and delicate operation and that the diffusion of the dyes to the hot spot regions of the plasmonic nanoparticles plays a pivotal role in the detection of degraded ink components. Therefore, appropriate evaluation of the factors affecting the molecule–plasmonic nanoparticle interactions and of the history of the artwork to be analyzed is fundamental to avoiding the misinterpretation of the spectra and, consequently, of the original composition of the analyzed artwork. [ABSTRACT FROM AUTHOR]

This paper introduces a novel butterfly optimization algorithm, called the spiral search and dynamic crossover based butterfly optimization algorithm (SCBO), for parameter estimation in proton exchange membrane fuel cell (PEMFC) models. To enhance the global performance of the butterfly algorithm, a spin-search strategy is incorporated to expand its exploration range, while an adaptive factor is introduced to strike a balance between exploration and exploitation. Additionally, a dynamic crossover operation is integrated to enhance solution diversity, addressing the algorithm's tendency to converge to local optima. Extensive experimentation on benchmark functions in comparison with common optimization algorithms demonstrates that SCBO outperforms others in terms of convergence accuracy and speed. Finally, we employ SCBO for parameter identification in a PEMFC model, showcasing its superior results and its ability to capture the model's dynamics when compared to other algorithms. [ABSTRACT FROM AUTHOR]

In this paper, a kind of layered metastructure (LMS) is proposed by stacking multi-layer dielectric plates. By adjusting the dielectric constant of medium A (set as εi), the Brewster angle (BA) of incident electromagnetic waves (EMWs) has been directly selected. At the same time, the operating band of the above angle selection (AS) can be extended to the whole visible light band (VLB) which covers 400 nm to 700 nm according to Bragg reflection. After careful design, two ranges of BAs that cross 0° to 42° and 0° to 60° have been realized in the VLB, which is defined as privacy protection (PP) in this paper. Compared with previous reports, this accomplishment improves transmissivity at small angles and covers a large band. Also, the gradient thickness of the proposed LMS can be changed arbitrarily according to the needs of operating bands, which undoubtedly expands the actual operating scenarios. The obtained results can offer some help to the design of directional devices in industry production, the PP of daily life, and so on. [ABSTRACT FROM AUTHOR]

In this paper, we reported the synthesis and characterization of CoNiCuCrS nanoparticle alloys using scanning transmission electron microscopy (STEM) techniques. The nanoparticles form hexagonal platelets with an average size of 34.5 nm. Atomic resolution STEM imaging reveals an ordered FCC crystal structure with a lattice parameter of 0.93 nm, consistent with a (CuCo)6Ni3Cr1S13.333 intermetallic phase. The paper provided direct experimental evidence of the strain distribution at the atomic scale using advanced STEM techniques. The findings are consistent with previous studies, confirming the presence of small but significant strains in high entropy alloys (HEAs). By studying nanoparticles, we achieved atomic-resolution imaging and characterization, which is challenging with bulk HEA samples. The work revealed that defects like stacking faults and partial dislocations, stabilized by the presence of sulphur in our sample, play an important role in the mechanical properties of HEAs. This research demonstrated that nanoparticles can be used as a model for studying bulk properties of HEAs, providing insights into local strain effects and crystal growth dynamics. [ABSTRACT FROM AUTHOR]

Organic luminescent materials having photoluminescence in their solid state have become emerging trends in chemistry, materials science, and biology due to their versatile potential applications. In the present contribution, we have introduced some methylenebis(4,1-phenylene) electron donor–acceptor-based fashionable solid-state fluorescent molecules, MBA, MBB, and MBH, having exciting photoluminescence characteristics in their solid and aggregate states. Interestingly, all probes exhibited a compelling aggregation-induced enhanced emission (AIEE) phenomenon in aqueous media. The mechanistic aspects of solid-state brightness and AIEE behavior are elucidated by diverse spectroscopic, microscopic, and X-ray crystallographic analyses. Employing their intriguing AIEE characteristics, the water-suspended low dimensional particles have been employed as a sensor, demonstrating rapid sensitivity and brilliant selectivity towards the nitro-explosive compound picric acid (PA). The estimated limits of detection (LOD) and quantification (LOQ) reach as low as the μM to nM range in the aqueous medium. The fluorescent paper strip-based test kit experiment has been demonstrated for instant detection of PA through visual examination in the solid state, rendering the protocol quick, cost-effective, and appropriate for on-spot solid-state recognition. [ABSTRACT FROM AUTHOR]

A unique nanomaterial has been developed for sweat analysis, including glucose level monitoring. Simple resusable low-cost sensors from composite materials based on graphene, hexagonal boron nitride, and conductive PEDOT:PSS (poly(3,4-ethylenedioxythiophene)polystyrene sulfonate) polymer have been developed and fabricated via 2D printing on flexible substrates. The sensors were tested as biosensors using different water-based solutions. A strong increase in the current response (several orders of magnitude) was observed for aqua vapors or glucose solution vapors. This property is associated with the sorption capacity of graphene synthesized in a volume of plasma jets and thus having many active centers on the surface. The structure and properties of graphene synthesized in a plasma are different from those of graphene created by other methods. As a result, the current response for a wearable sensor is 3–5 orders of magnitude higher for the reference blood glucose concentration range of 4–14 mM. It has been found that the most promising sensor with the highest response was fabricated based on the graphene:PEDOT:PSS composite. The graphene:h-BN:PEDOT:PSS (h-BN is hexagonal boron nitride) sensors demonstrated a longer response and the highest response after the functionalization of the sensors with a glucose oxidase enzyme. The reusable wearable graphene:PEDOT:PSS glucose sensors on a paper substrate demonstrated a current response of 10−10 to 10−5 A for an operating voltage of 0.5 V and glucose range of 4–10 mM. [ABSTRACT FROM AUTHOR]

Correction for 'Optical absorption and shape transition in neutral SnN clusters with N ≤ 40: a photodissociation spectroscopy and electric beam deflection study' by Andreas Lehr et al., Phys. Chem. Chem. Phys., 2022, 24, 11616–11635, https://doi.org/10.1039/D2CP01171A. [ABSTRACT FROM AUTHOR]

Vanadate phosphors include [VO4] tetrahedra with Td symmetry. Due to the charge transfer (CT) between V5+–O2−, the phosphor with [VO4] tetrahedra exhibits strong emission in the visible region and can effectively absorb ultraviolet (UV) light. Garnet structured vanadate phosphors have attracted much attention due to their easily controllable composition. In this paper, we successfully prepared phosphors with high quantum efficiency. The lattice structure and luminescent properties of the samples were studied in detail. Vanadate garnet phosphors have the same structure. The phosphors exhibit broadband emission peaks under 266 nm and 355 nm near-ultraviolet (UV) excitation, emitting bright greenish-white and yellowish-white light. The emission wavelength of the phosphor is red-shifted. The phosphors exhibit high internal quantum efficiency (IQE) for the NaSr2Mg2V3O12 and KCa2Mg2V3O12 samples. In this paper, the structure and luminescence characteristics of greenish-white-emitting and yellowish-white-emitting vanadate phosphors with high quantum efficiency are investigated. [ABSTRACT FROM AUTHOR]

In this paper, we innovatively stack multiple resonant units of photoconductive silicon to design an ultra-broadband metamaterial absorber. By manipulating the conductivity of the silicon with a pump beam, adjustments are made to the amplitude of the wide absorption spectrum spanning 6.6 THz, enabling functional switching from total reflection to near-perfect ultra-broadband absorption. By integrating vanadium dioxide as an intermediary layer, a dual-mode switchable absorber is realized, offering dual control functionalities. Temperature changes enable the absorber to switch between dual-band absorption and ultra-broadband absorption, while variations in pump beam intensity allow for further amplitude adjustments within the absorption spectrum. Impedance matching theory and near-field analysis provide the necessary physical foundation for understanding broadband absorption. Structural parameters, incident angle, and polarization angle of the incident electromagnetic waves are also studied to demonstrate the device's robustness. Our proposed absorbers not only greatly broaden the absorption bandwidth of silicon-based absorbers, but also offer versatility, polarization insensitivity, and robustness over a wide range of incidence angles. Moreover, our design ideas are useful for broadening the bandwidth and enhancing absorption, which enables wider applications in ultra-broadband terahertz absorption and promises extensive prospects. [ABSTRACT FROM AUTHOR]

Molecular transport maintains cellular structures and functions. For example, lipid and protein diffusion sculpts the dynamic shapes and structures on the cell membrane that perform essential cellular functions, such as cell signaling. Temperature variations in thermal equilibrium rapidly change molecular transport properties. The coefficient of lipid self-diffusion increases exponentially with temperature in thermal equilibrium, for example. Hence, maintaining cellular homeostasis through molecular transport is hard in thermal equilibrium in the noisy cellular environment, where temperatures can fluctuate widely due to local heat generation. In this paper, using both molecular and lattice-based modeling of membrane transport, we show that the presence of active transport originating from the cell's cytoskeleton can make the self-diffusion of the molecules on the membrane robust to temperature fluctuations. The resultant temperature-independence of self-diffusion keeps the precision of cellular signaling invariant over a broad range of ambient temperatures, allowing cells to make robust decisions. We have also found that the Kawasaki algorithm, the widely used model of lipid transport on lattices, predicts incorrect temperature dependence of lipid self-diffusion in equilibrium. We propose a new algorithm that correctly captures the equilibrium properties of lipid self-diffusion and reproduces experimental observations. [ABSTRACT FROM AUTHOR]

In the field of photothermal conversion, light-absorbing layers show limitations such as low solar energy utilization and excessive surface reflection. This paper proposes a new anti-reflective coating consisting of a gradient-doped fluorescent glass film covering a subwavelength structural layer for photothermal conversion. Its transmittance was simulated using equivalent medium theory and the admittance recursion method. The subwavelength structure provides a refractive index gradient, and its shape solves the problem of the sharp decrease in transmittance at high angles of incidence. Subsequently, we adjust the material parameters of the gradient refractive layers and control the thickness of each layer to minimize interlayer Fresnel reflections. Finally, the efficient light-trapping ability of the model was verified by calculating and comparing the transmittances of the optimized model and bare glass. Notably, within the visible spectrum, our model achieves an average transmittance of over 95% across wavelength and angle ranges, effectively suppressing surface reflections. At a larger light incident angle, the transmittance increases by 29.7%, and the minimum angle transmittance reaches 92.7%. This study proposes an innovative method to enhance the performance of transmission layers in photothermal conversion devices. [ABSTRACT FROM AUTHOR]

The cellulosic network of artificially acidified paper has been studied by 2D NMR relaxometry, NMR diffusometry and NMR diffusion–diffraction. Results show that the acidifying treatment enlarges the macropore structure of paper increasing the pore connectivity and modifying the exchange between water populations localized in amorphous cellulose. Acidification damage suggests that simple breaking of the amorphous portion of fibrils occurs. Nevertheless, under a specific acidifying condition, a rearrangement in the cellulose network seems to take place, with a reduction of the average macropore size and a loss of pore connectivity. The identification of water populations by 2D relaxation maps allows for monitoring the changes in cellulose water mobility due to the depolymerization process. In general the relaxation and self-diffusion results confirm that water mobility increases with acidification. [ABSTRACT FROM AUTHOR]

With the advent of the post-Moore's Law era, the development of traditional silicon-based computers has reached its limit, and there is an urgent need to develop new computing technologies to meet the needs of science, technology, and daily life. Due to its super-strong parallel computing capability and outstanding data storage capacity, DNA computing has become an important branch and hot research topic of new computer technology. DNA enzyme-free hybridization reaction technology is widely used in DNA computing, showing excellent performance in computing power and information processing. Studies have shown that DNA molecules not only have the computing function of electronic devices, but also exhibit certain human brain-like functions. In the field of artificial intelligence, activation functions play an important role as they enable artificial intelligence systems to fit and predict non-linear and complex variable relationships. Due to the difficulty of implementing activation functions in DNA computing, DNA circuits cannot easily achieve all the functions of artificial intelligence. DNA circuits need to rely on electronic computers to complete the training and learning process. Based on the parallel computing characteristics of DNA computing and the kinetic features of DNA molecule displacement reactions, this paper proposes a new activation function. This activation function can not only be easily implemented by DNA enzyme-free hybridization reaction reactions, but also has good nesting properties in DNA circuits, and can be cascaded with other DNA reactions to form a complete DNA circuit. This paper not only provides the mathematical analysis of the proposed activation function, but also provides a detailed analysis of its kinetic features. The activation function is then nested into a nonlinear neural network for DNA computing. This system is capable of fitting and predicting a certain nonlinear function. [ABSTRACT FROM AUTHOR]

Prospective composites, based on graphene (G) and hexagonal boron nitride (h-BN) nanoparticles, synthesized using a plasma jet and conducting polymer PEDOT:PSS, were used to create and study a set of sensors in the current study. The composites used were G:PEDOT:PSS (GPP) and G:h-BN:PEDOT:PSS (GBNPP). The PEDOT:PSS content in the composites was 10−3 wt%, and the ratio of G : h-BN was 1 : 1 in GBNPP. The development of these new highly conductive graphene-based composites makes it possible to create an active sensor layer with an ultra-low thickness of several nanometers. The ultra-high sensitivity of the current response, S, was ((2.0–3.3) × 106)% for GPP and GBNPP (2–3 printing layers) for a humidity range of 20–80%. The sensor response in the form of current pulses associated with human breathing has a range of ∼2–3 orders of magnitude. Two different processes are assumed to determine the form of the current pulse: the first is a fast process with a rise time of less than 1–4 seconds; the second is a relatively slow process with a front time of several tens of seconds. When touching with a finger (useful, for instance, for a flexible touchpad), a current response was observed as pulses of ∼2–3 orders of magnitude. We hypothesize that skin sweat is likely to play a critical role in the sensory response. Thus, this work presents an effective approach to creating a highly sensitive humidity sensor based on composite 2D materials. Moreover, the ultra-high sensitivity of the studied sensors is accompanied by their low cost and ease of manufacturing by 2D-printing. [ABSTRACT FROM AUTHOR]

Herein, 3D nanohybrid architectures consisting of MnO2 nanoneedles, carbon nanotubes (CNTs) and graphene sheets are fabricated. Nanostructured ternary hybrid papers in which MnO2 nanoneedles formed on the outermost graphene layer and CNTs intercalated between graphene layers by using the amide bonds are fabricated using the direct paper dipping method. The intercalated CNTs can separate the graphene layers and thus create the effective surface area which is associated with large electrochemically active sites as well as form the electronic conductive channel inside the nanohybrid paper. Moreover, the homogeneous dispersion of nanometer-thick MnO2 on the outermost graphene layer can maximize the surface area which can form pores for ion-buffering reservoirs to improve the diffusion rate of electrolyte ions and enable convenient participation in the pseudo-capacitive reaction. These nanostructured ternary hybrid papers exhibit enhanced specific capacitances compared with graphene-only or graphene–CNT papers. The proposed nanohybrid architectures are expected to lay the foundation for the design and fabrication of high-performance electrodes. [ABSTRACT FROM AUTHOR]

In this paper, we have investigated a hybrid metamaterial seven-layer solar absorber. The absorber has remarkable characteristics, including ultra-broadband perfect absorption capability, near-perfect absorption at wide angles, and insensitivity to polarization. The structure exhibits an average absorption of 98.05% across the spectral range of 300 to 5000 nm. Furthermore, the absorption bandwidth exceeding 90% spans more than 4950 nm. We have analyzed the absorptivity of the structure considering various optical mechanisms, including propagating surface plasmon resonance (SPR), local surface plasmon resonance (LSPR), guided-mode resonance (GMR), and magnetic resonance (MR). This solar absorber comprises two layers of SiO2–Fe and a layer of semi-oval TiN arrays. Despite specific geometric tolerances, it effectively maintains ultra-broad absorption performance from the visible to the mid-infrared (MIR) range. The structure demonstrates insensitivity to a wide range of polarization angles, up to approximately 65 degrees. This makes it a promising candidate for applications such as solar energy harvesting, thermal emitters, solar cells, and related technologies. [ABSTRACT FROM AUTHOR]

A comprehensive understanding of chemical interactions at the surface of hair represents an important area of research within the cosmetic industry and is essential to obtain new products that exhibit both performance and sustainability. This paper aims at contributing to this research by applying a combination of surface techniques (neutron reflectometry, quartz-crystal microbalance and atomic force microscopy) to study adsorption of surface active ingredients onto hair-mimetic surfaces. The surface of hair is not homogeneous due to chemical and physical damage, and this work focuses on partly damaged hair models, in which both hydrophobic and charged moieties are present. Examples of such mixed-surface models are rare in the literature, despite the interest in the topic. The studied actives were an anionic surfactant (sodium dodecyl sulphate, SDS) and a natural polysaccharide (chitosan) of two different molecular weights, to represent soluble polymer-surfactant associations of cosmetic interest in hair-care rinsing applications. The effect of the concentration of SDS, the molecular weight of chitosan, and the order in which SDS and chitosan are introduced are studied, and compared to totally hydrophobic and totally hydrophilic surfaces. Results show that SDS can interact with the hydrophobic portions of the mixed surface, and its adsorption increases if associated with chitosan. Interestingly, differences have been found in the adsorption behaviour of chitosan depending on its chain size. Both types can deposit onto the surface, but when SDS is added, the lower molecular weight chitosan keeps its extended conformation in a ca. 70 Å thick layer, while the higher molecular weight chitosan collapses to form a layer of about 30 Å. This knowledge opens the door to developing hair-care formulations with improved performance and sustainability. [ABSTRACT FROM AUTHOR]

This paper presents a theoretical study on the distinguishable regiodivergent C2–C7 Myers–Saito and C2–C6 Schmittel routes of benzannelated enyne–allene cycloaromatizations, in which substitutions on the terminal alkyne by alkyl (–CH3, –CH2CH3, –CH(CH3)2 and –C(CH3)3) and aryl (–C6H5 and –C6H2(CH3)3) groups were included. Mechanistic differences were found between substituents attached to alkynes with and without α-H, whereas in the former the Schmittel cyclization proceeds together with 1,8-H migration, in the latter it does so as the sole primitive event. It was also observed that bulky substituents preferentially favor the C2–C6 Schmittel route, and the statistical prediction of regioselectivity is greatly affected when the ratio of accessible vibrational microstates of the transition states is included, especially in highly competing routes, i.e., ΔΔG‡ → 0. Aiming to gain a deeper understanding, an analysis based on reaction force F(ξ) and reaction force constant κ(ξ) was performed to gain insights into the competing routes. The reactive normal modes were unveiled by means of the correlation between κ(ξ) and the force constant of reaction modes κi(ξ), given by a statistical protocol based on the partial least square with vector importance in projection (PLS-VIP) method. These findings suggest how the vibrational energy can be reorganized in competing paths from a static approach. [ABSTRACT FROM AUTHOR]

The demand for sustainable energy solutions has driven intensive research into advanced thermoelectric (TE) materials, to harness waste heat for efficient power generation. Recently, several studies have revealed that Tl3VS4 possesses an ultralow lattice thermal conductivity, despite its simple body-centered cubic lattice structure. This paper focuses on the TE properties of Tl3XS4 (X = V, Nb, Ta) compounds through a systematic exploration utilizing first-principles calculations and semiclassical Boltzmann transport theory. The results of the AIMD simulation and phonon calculation reveal the excellent dynamic stability and thermal stability of Tl3XS4 at 300, 500, and 700 K. Moreover, we find that the Tl3XS4 compounds present ultralow lattice thermal conductivity (<0.5 W m−1 K−1 at 300 K), and the nanostructure strategy is effective. Based on the outstanding Seebeck coefficient and ultralow lattice thermal conductivity, the optimal ZT values of Tl3VS4, Tl3NbS4, and Tl3TaS4 at 300 K are determined to be 1.17 (p-type), 0.84 (n-type), and 0.65 (p-type), respectively. Additionally, at each considered temperature, the maximum ZT values of p-type (n-type) Tl3XS4 follow the order: Tl3VS4 > Tl3NbS4 > Tl3TaS4 (Tl3NbS4 > Tl3VS4 > Tl3TaS4). Our results demonstrate that Tl3XS4 (X = V, Nb, Ta) compounds are promising thermoelectric materials. This exhaustive research enhanced our nuanced comprehension of the electronic, dynamic, and thermoelectric attributes of Tl3XS4 (X = V, Nb, Ta), thereby offering valuable insights into the TE field. [ABSTRACT FROM AUTHOR]

The photovoltaic performance of organic solar cells (OSCs) is closely related to the active layer and its microstructure. Therefore, it is essential to coordinately control the preparation process parameters from multiple perspectives to optimize the morphology and improve the device's photovoltaic performance. Based on the classical and efficient PM6:L8-BO active system, this paper systematically studies the effects of annealing temperature, film thickness, solvent additives, and other factors on the film microstructure, exciton generation and dissociation, charge transport, phase separation, and light absorption. The results show that an annealing temperature of 90 °C and the solvent additive diiodooctane (DIO) maximize the optimization of the micromorphology of the active layer. Finally, a champion conversion efficiency (PCE) of 18.33% was achieved for binary OSCs, under the condition of an active layer thickness of 100 nm, with an open-circuit voltage (Voc) of 0.881 V, a short-circuit current density (Jsc) of 26.56 mA cm−2 and a fill factor (FF) of 78.33%. [ABSTRACT FROM AUTHOR]

In this paper, the ball-milled flake FeSiCr alloy is subjected to a vacuum annealing temperature between 300 and 500 °C. The results show that the appropriate heat treatment temperature increases the average grain size of the material, eliminates defects and internal stresses, and improves the complex permeability of the material. The optimum wave-absorbing performance of the material is achieved when the heat treatment temperature is 400 °C with the minimum reflectivity RLmin reaching −56.33 dB at a frequency f of 3.97 GHz, corresponding to the thickness of the wave-absorbing coating, d = 4.0 mm. This work provides an important reference value for application of FeSi-based alloy micropowder soft magnetic materials in the field of microwave absorption. [ABSTRACT FROM AUTHOR]

Quantum computers are expected to perform full-configuration interaction calculations with less computational resources compared to classical ones, thanks to the use of quantum phase estimation (QPE) algorithms. However, only a limited number of QPE-based quantum chemical calculations have been reported even for numerical simulations on a classical computer, and the practical workflow for the QPE computation has not yet been established. In this paper, we report the QPE simulations of the electronic ground and the π–π* excited singlet state of benzene and its chloro- and nitro-derivatives as the representative industrially important systems, with the aid of GPGPU acceleration of quantum circuit simulations. We adopted the pseudo-natural orbitals obtained from the MP2 calculation as the basis for the wave function expansion, the CISD calculation within the active space to find the main electronic configurations to be included in the input wave function of the excited state, and the technique to reduce the truncation error of the calculated total energies. The proposed computational workflow is easily applicable to other molecules and can be a standard approach for performing QPE-based quantum chemical calculations of practical molecules. [ABSTRACT FROM AUTHOR]

This paper presents a novel prototype for human insulin detection using a 4-heptyl-4-biphenylcarbonitrile liquid crystal (7CB-LC). Human insulin is essential for regulating blood glucose levels and facilitating the metabolism of carbohydrates, lipids, and proteins. Insufficient insulin can lead to hyperglycemia, where cells cannot utilise glucose effectively for energy production. Prolonged hyperglycemia can affect the nervous and cardiovascular systems. Our work investigates the scope of using 7CB-LC as a prototype for the label-free detection of human insulin. Both temperature and time-dependent studies conducted using a polarising optical microscope (POM) on human insulin in the concentration range from 25 μM to 500 μM showed that human insulin interacting with 7CB-LC produces radial, twisted-radial, pre-radial and bipolar textures. A detection limit of 25 μM was observed since no distinguishable textures were observed below this concentration. An RGB (red, green, and blue) and grey index study showed a positive correlation graph with an R2 value of 0.97279, proving the selectivity of the proposed biosensor. Molecular docking and Raman spectroscopy studies were conducted to learn more about the interaction between insulin and 7CB-LC at the molecular level. Docking studies revealed how the position of the 7CB core and tail ends interacted with amino acid residues of insulin. Raman spectroscopy studies investigated the segmental mobility of different parts of LC and changes occurring in the core and terminal regions due to insulin interactions. Vibrational studies conducted using Raman spectroscopy analysed the change in 7CB-LC parameters such as the peak position (PP), line width (LW) and integrated intensity (II) on interacting with human insulin. This unique prototype technique shows how 7CB-LC can potentially be employed in biosensing to detect human insulin since it provides better visualisation in a label-free detection method. [ABSTRACT FROM AUTHOR]

Most of the known methods for the chemical production of nickel nano- and microparticles, nickel oxides and hydroxides use various reducing agents and solvents, which are often toxic to the environment. As a rule, these methods are energy-consuming, lengthy and multi-stage, requiring complex equipment. Therefore, the development of a simple and "green" process for the synthesis of nickel-containing particles, including those with magnetic properties, remains one of the priority tasks. In this paper, a new physicochemical method for oxidation-reduction contact deposition of nickel(II) hydroxide nano-microparticles on the surface of magnesium particles from aqueous solutions of nickelcontaining electrolyte is proposed. This method is based on the local corrosion of microgalvanic cells' formation with predominant hydrogen depolarization. The proposed method was used to obtain nickel(II) hydroxide samples and study their morphology using SEM, as well as their phase composition using XRD analysis. It has been proven that the shape and structure of the resulting Ni(OH)2 particles depend on the contact deposition conditions: depending on the surface state of the magnesium particles as a reducing agent, it is possible to obtain both plate-shaped α/β-Ni(OH)2 particles and threedimensional β-Ni(OH)2 "flowers" with different degrees of crystallinity. [ABSTRACT FROM AUTHOR]