Structural Order Research Articles

Protein aggregation behavior during highland barley dough formation induced by different hordein/glutelin ratio

To investigate why highland barley dough cannot form a gluten structure, the mechanism by which the ratio of hordein/glutelin affects protein aggregation behavior during the formation of barley dough was investigated. It was observed that the pasting properties of the reconstituted flour were markedly diminished (1154–1303 × 10−3 Pa•s). The 50Hordein-50Glutelin sample exhibited the highest farinograph quality number. The K, A22 (48.82–65.26 %), hardness, free -SH (0.76 %–0.95 %), random coil, and hydrogen bonding (0.091–0.179 g/100 g) exhibited a notable increase with a reduction in the hordein/glutelin ratio. Conversely, β-sheet (27.39 %–40.11 %) and fluorescence intensity declined pronouncedly. The 50H-50G facilitated the reinforcement of protein crosslinking and polymerization, enhanced the continuity and order of the protein network structure, and further augmented the dough's viscoelasticity. The results would regulate the macroscopic quality of barley and other miscellaneous grain products through endogenous components, establishing a foundation for enhancing their quality.

Understanding the dual impact of oat protein on the structure and digestion of oat starch at pre- and post-retrogradation stages.

Although extensive research has been conducted on the effects of protein-starch interaction on the gelatinization and microstructure of starch gels, the starch retrogradation process and protein component has been overlooked. Moreover, the dual regulatory effects of oat protein on starch gel microstructure and starch digestibility pre-and post-retrogradation still remains largely unexplored. In this study, the gelation behaviors, structure, and digestibility of oat protein-oat starch mixtures pre- and post-retrogradation were determined. The oat protein-starch samples exhibited lower setback values (314cP) and higher relaxation peak time T23 (363.62ms) compared to the oat starch samples (1994cP and 160.51ms), indicating that oat protein effectively delayed the short-term retrogradation and weakened the water-binding capacity of starch gel. Morphological and rheological analyses revealed that prior to retrogradation, oat protein promoted the formation of a looser network structure with weak shear resistance and consistency, while, after 7 d of retrogradation, an appropriate protein content (<30%) facilitated the formation of an orderly and uniform honeycomb porous gel structure. Furthermore, oat protein increased the resistant starch content (RS) from 18.16% to 32.66% before retrogradation. After retrogradation, oat protein slowed down the increase in RS content by inhibiting the formation of starch crystal structure. Noteworthy, different oat protein components play various roles in starch gelatinization and retrogradation process.

Methane Clathrate Inhibition by Molecular Dynamics Simulation: Which is more Effective, Ionic Liquid, Electric Field, or Magnetic Field?

Methane gas hydrates present both opportunities and threats for the oil and gas industry as well as the environment. Different inhibitors are utilized to minimize the risk of gas hydrates, making it essential to comprehend their effectiveness. In this study, inhibition of methane hydrates formed between different sheets of graphene and graphene oxides (C8O-flat, C8O-polar, and C8(OH)2) in presence of various inhibiting agents such as ionic liquid 1-ethyl-3-methylimidazolium chloride, electric field (from 101 to 104 (V/m) in X, Y, and Z directions), and magnetic field with two strong and weak intensities (10 and 100 (T)) were investigated by molecular dynamics (MD) simulation. The goal of this research is to provide a new microscopic insight into hydrate inhibitors. This will enable effective investigation and comparison of these factors. Various parameters were investigated to confirm the inhibition of methane gas hydrate, including radial distribution function (RDF), hydrogen bonds (HBs), diffusion coefficient, angular distribution function (ADF), and four-body structural order parameter. Analysis of the obtained results showed that the addition of ionic liquid and electric field effectively destroys the hydrate structure and releases methane molecules. The performance of the electric field in hydrate destruction is different for these systems. In the graphene, C8O-polar, and C8(OH)2 systems, the electric field in order of 103 (V/m) had the greatest effect. However, in the C8O-flat system, the weaker electric field in order of 102 (V/m) performed better. The role of field orientation is also different in the process of hydrate decomposition; better decomposition of hydrate nuclei occurs in the Z direction (perpendicular to the surfaces) in graphene, C8O-flat, and C8O-polar systems and in the X direction (parallel to the surfaces) in C8(OH)2 system. The increase in the number of HBs and the diffusion coefficient, along with the decrease in the four-body structural order, showed that both the ionic liquid and the electric field were effective in hydrate destruction, with the electric field showing better performance. However, the investigation of the magnetic field showed that it is not effective in destroying the hydrate structure.

Slowly quenched, high pressure glassy B2O3 at DFT accuracy.

Modeling inorganic glasses requires an accurate representation of interatomic interactions, large system sizes to allow for intermediate-range structural order, and slow quenching rates to eliminate kinetically trapped structural motifs. Neither first principles-based nor force field-based molecular dynamics (MD) simulations satisfy these three criteria unequivocally. Herein, we report the development of a machine learning potential (MLP) for a classic glass, B2O3, which meets these goals well. The MLP is trained on condensed phase configurations whose energies and forces on the atoms are obtained using periodic quantum density functional theory. Deep potential MD simulations based on this MLP accurately predict the equation of state and the densification of the glass with slower quenching from the melt. At ambient conditions, quenching rates larger than 1011 K/s are shown to lead to artifacts in the structure. Pressure-dependent x-ray and neutron structure factors from the simulations compare excellently with experimental data. High-pressure simulations of the glass show varied coordination geometries of boron and oxygen, which concur with experimental observations.

Insights into Chemical and Structural Order at Planar Defects in Pb2MgWO6 Using Multislice Electron Ptychography.

Switchable order parameters in ferroic materials are essential for functional electronic devices, yet disruptions of the ordering can take the form of planar boundaries or defects that exhibit distinct properties from the bulk, such as electrical (polar) or magnetic (spin) response. Characterizing the structure of these boundaries is challenging due to their confined size and three-dimensional (3D) nature. Here, a chemical antiphase boundary in the highly ordered double perovskite Pb2MgWO6 is investigated using multislice electron ptychography. The boundary is revealed to be inclined along the electron beam direction with a finite width of chemical intermixing. Additionally, regions at and near the boundary exhibit antiferroelectric-like displacements, contrasting with the predominantly paraelectric matrix. Spatial statistics and density functional theory (DFT) calculations further indicate that despite their higher energy, chemical antiphase boundaries (APBs) form due to kinetic constraints during growth, with extended antiferroelectric-like distortions induced by the chemically frustrated environment in the proximity of the boundary. The three-dimensional imaging reveals the interplay between local chemistry and the polar environment, elucidating the role of antiphase boundaries and their associated confined structural distortions and offering opportunities for engineering ferroic thin films.

Molecular Dynamics Insights into Water Transport Mechanisms in Polyamide Membranes: Influence of Cross-Linking Degree.

Polyamide (PA) membranes are widely utilized in desalination and water treatment applications, yet the mechanisms underlying water transport within these amorphous polymer materials remain insufficiently understood. To gain more insight into these problems on a microscopic scale, we employ molecular dynamics (MD) simulations to analyze the relationship between the structural properties and the water permeation behavior of PA membranes. Two distinct atomistic models of PA membranes are developed by controlling their degrees of cross-linking (DC). We then conducted a comparative analysis on their microscopic structural properties and configurations of water inside the membranes and investigated how these differences lead to different water diffusion coefficients. Our results reveal that the membrane with a lower DC exhibits higher polymer mobility and a more orderly microscopic structure, allowing the formation of pores that can hold larger water clusters as well as more transient passages between pores, both contributing to an increased water diffusion coefficient. From these observations, we can conclude that water permeability within PA membranes is governed by both the morphology of semirigid pores and the oscillatory movements of the polymer chains. Overall, these findings contribute to a deeper understanding of the intricate mechanisms governing water permeation in PA membranes and may inform the design of more efficient membranes for reverse osmosis and other water treatment technologies.

Modulation of Co spin state at Co3O4 crystalline-amorphous interfaces for CO oxidation and N2O decomposition

Modulation of electronic spin states in cobalt-based catalysts is an effective strategy for molecule activations. Crystalline-amorphous interfaces often exhibit unique catalytic properties due to disruptions of long-range order and alterations in electronic structure. However, the mechanisms of molecule activation and spin states at interfaces remain elusive. Herein, we present a Co3O4 spinel-based catalyst featuring crystalline-amorphous interfaces. Characterization analyses confirm that tetrahedral Co2+ is selectively etched from bulk spinel, forming amorphous CoO islands on the surface. The resultant symmetry breaking in the coordination field induces a reconstruction of the Co3+3 d orbitals, leading to high-spin states. In CO oxidation, the interface serves as novel active sites with a lower energy barrier, facilitated by lattice oxygen activation. In N2O decomposition, the interface promotes reassociation of dissociated oxygen through quantum spin exchange interactions. This work provides a straightforward approach to modulating the spin state of interfaces and elucidates their role in molecule activations.

Ultrahigh-Power Carbon-Based Supercapacitors through Order-Disorder Balance.

Although carbon-based supercapacitors (SCs) hold the advantages of high-power and large-current characteristics, they are difficult to realize ultrahigh-power density (> 200 kW kg-1) and maintain almost constant energy density at ultrahigh power. This limitation is mainly due to the difficulty in balancing the structural order related to the electrical conductivity of carbon materials and the structural disorder related to the pore structure. Herein, we design a novel super-structured tubular carbon (SSTC) with a crosslinked porous conductive network to solve the structure order-disorder tradeoff effect in carbon materials. The direct conversion of CO2 in combination with appropriate annealing treatment tailored SSTC that exhibits considerably high conductivity (≈19300 S m-1) along with an optimal mesoporous structure. Consequently, SSTC-based SCs show impressive ultrahigh-power and high-energy features as demonstrated from three aspects. First, SSTC-1000-based SCs with organic electrolytes deliver a maximum power density of 1138.8 kW kg-1. Second, the energy density retention is up to 84.6% as the power density increases from 0.7 to 280 kW kg-1. Third, SSTC-1000-based SC exhibits excellent ultrahigh-power durability as demonstrated by 93.7% capacitance retention after 100000 cycles at 200 A g-1.

Enhanced Interlayer Interactions in Tin Halide Perovskite Solar Cells with a Fluorinated Fullerene Derivative.

Lead-free tin halide perovskite solar cells (TPSCs) have recently made significant progress in power conversion efficiency (PCE). However, the presence of mismatched energy levels and weak interlayer interactions between the electron transport materials (ETMs) and tin perovskites has limited the achievable PCE. Here, a new fluorinated fullerene derivative, C60-FTPA (F12), was designed and synthesized to construct a binary ETM with C60-ETPA (F6) reported in our group, resulting in a reduction in defects and improved molecular structure ordering. Furthermore, the binary ETM exhibited a stronger interaction with the tin perovskite and delivered a PCE up to 11.93%.

Frustrated Lewis Pair Meets Polyhedral Oligomeric Silsesquioxane: Water-Tolerant Hybrid Porous Networks for Robust, Efficient, and Recyclable CO2 Catalysis.

Frustrated Lewis pair chemistry (FLP) occupy a crucial position in nonmetal-mediated catalysis, especially toward activation of inert gas molecules. Yet, one formidable issue of homogeneous FLP catalysts is their instability on preservation and recycling. Here we contribute a general solution that marries the polyhedral oligomeric silsesquioxane (POSS) with a structurally specific frustrated Lewis acid to fabricate porous polymer networks, which can form in situ water-insensitive heterogeneous FLP catalysts upon employing Lewis base substrates. The excellent resistance to water derives from the synergy of superhydrophobicity of silsesquioxane cage and the multiscale micro/nano-structural effect of formed porous networks. Using CO2 as a C1 feedstock, the FLP-POSS hybrid materials allow for the catalytically conversion of a variety of diamine substrates into the medicinal benzimidazole derivatives. Not only can the FLP units be immobilized on the networks meeting the needs of recyclable utilization but, more importantly, the materials are also of high catalytic efficiency and capable of working at near ambient CO2 condition owing to their favorable CO2 selectivity. Given that this organic/inorganic hybrid FLP catalyst features low cost, ease of synthesis, and little requirements on internal structural ordering, it will pave the way for large-scale preparation of amorphous heterogeneous FLP materials toward low-cost, robust, and sustainable C1 conversion.

Preferential Binding of a Long-Arm Porphyrin Ligand to Higher Order G-Quadruplex under Crowding Conditions.

Under conditions that are close to the real cellular environment, the human telomeric single-stranded overhang (∼200 nt) consisting of tens of TTAGGG repeats tends to form higher order structures of multiple G-quadruplex (G4) blocks. On account of the higher biological relevance of higher order G4 structures, ligand compounds binding to higher order G4 are significant for the drug design toward inhibiting telomerase activity. Here, we study the interaction between a cationic porphyrin derivative, 5,10,15,20-tetra{4-[2-(1-methyl-1-piperidinyl)propoxy]phenyl}porphyrin (T4), and a human telomeric G4-dimer (AG3(T2AG3)7) in the mimic intracellular molecularly crowded environment (PEG as a crowding agent) and K+ or Na+ solution (i.e., K+-PEG and Na+-PEG), by means of multiple steady-state and time-resolved spectroscopic techniques. It is revealed that the long-armed T4 selectively binds to the K+-PEG G4-dimer by intercalating into the cleft pocket between the two G4 blocks, since the two G4 monomers with parallel-stranded topology are stacked by head-to-tail arrangement and can offer π-stacking interface binding with T4. In contrast, the Na+-PEG G4-dimer with antiparallel-stranded topology adopts side-by-side arrangement of G-quartets, resulting in a lack of π-π binding sites to stabilize T4 within the cleft, and no obvious binding characteristics are observed. Interestingly, it is observed that protonation of T4 is facilitated upon binding with the K+-PEG G4-dimer, which can occur under physiological pH, due to the π-π stacking with two G-quartet planes that enhances the electron-rich character of the central porphyrin core of T4. Afterward, the protonated T4 displays dramatically different spectral characteristics (Soret band, Q-band, fluorescence band, and lifetime), which in turn serves as a spectral reporter for characterizing the DNA-binding event. These findings provide a mechanistic basis for developing targeted ligands that can specifically interact with higher order physiological G4 structures.

Design of Broadband Doherty Power Amplifier Based on Spoof Surface Plasmon Polaritons

ABSTRACTSpoof surface plasmon polariton (SSPP) is a technique for controlling and manipulating electromagnetic waves within the microwave frequency range through ultrathin corrugated metallic strips. According to current research, SSPPs are primarily used for designing passive circuits and single‐ended power amplifiers (PAs). This work employs SSPP theory for the design of a broadband high‐efficiency Doherty power amplifier (DPA). The input and output matching networks of the carrier power amplifier (CPA) and peak power amplifier (PPA) are designed based on SSPP structure in order to improve the back‐off (BO) efficiency of the DPAs. Results of measurements indicate that the proposed height‐variable SSPP‐based DPA achieves a saturated output power of 41.4 dBm and a maximum efficiency of 61.1% within the frequency range of 1.6–2.2 GHz, whereas BO efficiency remains above 51.2%, demonstrating the effectiveness of the proposed techniques.

Material Selection and Characterization Based on Shape, Size Enhance Thermal Stability for Energy Storage Applications

The study explores phase change materials enhanced with complex dispersants, primarily aimed at improving the efficiency of TES systems. The energy storage and chemical stability of transition particles are anticipated to be highly dependent on their shape and size. The samples are characterized based on melting and solidification phases evaluated. Commercial phase change materials (0.1 wt.%) such as Al2O3, C13H11NO, C6H14O6, C6H6O2, Fe2O3, KSCN, C7H6O3, and ZnO at different pH stability (2.4-7.035) having purity 99% were dispersed in H2O and Ethylene glycol. The effect of particles in phase change materials was analyzed using TGA, FTIR, XRD, zeta potential, particle size, and FESEM for Al₂O₃ and C₆H₆O₂. The TGA enhances thermal stability with melting point temperature range from 184°C to 189.90°C mixture of Al₂O₃ and C₆H₆O₂ under weight loss conditions. The performance of zeta potential and particle size was evaluated and significantly impact their pH stability of low to medium temperature. Zeta potential is measured using methods such as concentration-based volume fraction analysis and the electrophoretic migration technique. To enhance performance the synthesis and characterization of functional materials rely significantly on determining their isoelectric point. To define functional group base hydrophobic and hydrogen bonding as their primary driving forces. For PCMs, the XRD method is utilized to analyze the atomic spacing and crystal structure in order to identify every potential plane. The spherical structure of nanophase changes particles and the required form of a rod were potential improvements for high-energy storage stability applications.

Новая интеграция в многополярном мире

Currently, in the context of the UN crisis and significant transformation of bilateral interstate relations, there is a transition from a unipolar to a multipolar structure of the world order. At the same time, international institutions of regional integration are becoming the basic element of building a multipolar world. In the second decade of the 21st century, along with traditional, primarily economic forms of international integration that emerged in the 20th century, new models of integration are also emerging, based on interstate interaction in the areas of coun-teracting global and regional threats. The article examines new integration processes based on civilizational interaction, and considers the goals of new interstate associations of states that are part of the World Majority group. The thesis is substantiated that the paradigmatic basis for studying the new system of international rela-tions in a multipolar world is the concept of political will.

2D Raman-THz spectroscopy of imidazolium-based ionic liquids.

An investigation of the low-frequency (i.e., less than 5THz), inter-molecular dynamics of three imidazolium-based ionic liquids-1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([C4mim][NTf2]), 1-butyl-3-methylimidazolium dicyanamide ([C4mim][DCA]), and 1-ethyl-3-methylimidazolium dicyanamide ([C2mim][DCA])-is presented using two-dimensional (2D) Raman-THz spectroscopy combined with molecular dynamics (MD) simulations. By observing an echo in the 2D Raman-THz response, the experimental results indicate that the substitution of a small [DCA]- anion with a larger [NTf2]- one leads to a substantial increase in the structural inhomogeneity of the low-frequency modes of the system. These findings are corroborated by MD simulations, comparing the experimentally observed echo decay times to those of a computed velocity echo. The comparison suggests that the echo decay time reflects the instantaneous amount of structural order related to the charge alternation network, which is enhanced for the ionic liquid with the larger anion.

Does institutionalization enhance logistics performance in international businesses? A moderated and mediated model

Abstract The performance of interdependent international companies is required to be consistently high, leading to an increase in sectoral competition. Furthermore, they are endeavoring to establish an institutional structure in order to enhance their professional and distinctive commercial procedures while also maintaining their competitive advantages. This study aims to investigate the influence of institutionalization, which holds significant organizational and operational importance, on logistics performance, a key factor in gaining a competitive edge. Specifically, it investigates the moderating role of autonomy and the mediating role of logistics agility in this relationship, providing empirical insights through a model grounded in the Dynamic Capabilities View. By addressing the gap in literature where institutionalization and logistics performance have not been studied together, this research highlights how autonomy and agility can transform the effects of institutionalization on performance outcomes. The data collected through the questionnaire were empirically tested using path analysis in structural equation modeling. Data were collected from 390 employees by visiting 108 companies in Western Mediterranean region of Türkiye. The study concludes that formalization and cultural strength positively affect logistics performance, logistics agility positively partially mediates these interactions, and autonomy has a moderating effect on the effect of cultural strength on logistics performance. The findings provide a nuanced understanding of how formalization and cultural strength can synergistically enhance logistics performance, thereby offering actionable insights for practitioners. This study also emphasizes the critical importance of fostering a supportive culture that empowers employees through autonomy, which is essential for optimizing logistics operations in dynamic environments. It is expected that the results of the research will serve as a guide for organizations seeking to improve their logistics performance through institutionalization and will contribute to future studies by filling the gap in the literature.

High-entropy assisted capacitive energy storage in relaxor ferroelectrics by chemical short-range order

Next-generation advanced high/pulsed power capacitors rely heavily on dielectric ceramics with high energy storage performance. Although high entropy relaxor ferroelectric exhibited enormous potential in functional materials, the chemical short-range order, which is a common phenomenon in high entropy alloys to modulate performances, have been paid less attention here. We design a chemical short-range order strategy to modulate polarization response under external electric field and achieve substantial enhancements of energy storage properties, i.e. an ultrahigh energy density of ~16.4 J/cm3 with markedly improved efficiency ~90% at an electric field of 85 kV/mm in Nb doped (Bi0.2Na0.2K0.2La0.2Sr0.2) TiO3 system. Atomic-scale scanning transmission electron microscopy observations show that Nb exhibits a chemical short-range order structure, with Nb enriched regions displaying ultrasmall polar nanoregions and more flexible polarization configurations, which is conducive to achieving high maximum polarization and low residual polarization. Moreover, refined grain size of ~0.25μm, suppressed oxygen vacancies and enhanced bandwidth contribute to a high breakdown field strength. These collective factors result in exceptionally high energy storage density and efficiency. This short-range order strategy is expected to enhance the functional performances in other high entropy relaxor ferroelectrics.

Review of: "Poly nucleotide (GT) layers with very high structural order are wrapped on SWCNTs and cause separation of metal/ semiconductor nanotubes based on electrical properties and nanotube diameter"

Review of: "Poly nucleotide (GT) layers with very high structural order are wrapped on SWCNTs and cause separation of metal/ semiconductor nanotubes based on electrical properties and nanotube diameter"

Local Structure Regulation for Oxygen Redox and Structure Stability of P2-Type Cathodes.

The local structure plays a crucial role in oxygen redox reactions, which boosts the capacity of layered oxide cathodes for sodium-ion batteries. While studies on local structural ordering have primarily focused on the intra-layer ordering, there has been limited research on the inter-layer stacking for the layered cathode materials for sodium-ion batteries. In this work, the impact of the intra-layer and inter-layer local structural regulation on anionic kinetics and the structure stability are explored through experimental analysis and theoretical calculations. Cu2+ substitution is introduced to adjust the transition metal inter-layer structure of P2-Na0.67Mg0.28Mn0.72O2, obtaining a zig-zag stacked honeycomb superlattice structure in P2- Na0.67Cu0.14Mg0.14Mn0.72O2. The local structure regulation mitigates the cation migration, improves the structure reversibility even at a deeply desodiation state of Na0.05, and the reductive coupling between cationic and anionic redox processes facilitates electron transfer from oxygen to copper ions and governs the properties of electrochemical kinetics and hysteresis. A full cell with hard carbon anode shows commendable energy density at high power density. This study paves an optional path for enhancing the structure stability and dynamics of oxygen redox chemistry in P2-type cathode materials for sodium-ion battery systems.

Observation of Large Low-Field Magnetoresistance in Layered (NdNiO3)n:NdO Films at High Temperatures.

Large low-field magnetoresistance (LFMR, <1 T), related to the spin-disorder scattering or spin-polarized tunneling at boundaries of polycrystalline manganates, holds considerable promise for the development of low-power and ultrafast magnetic devices. However, achieving significant LFMRtypically necessitates extremely low temperatures due to diminishing spin polarization as temperature rises. To address this challenge, one strategy involves incorporating Ruddlesden-Popper structures (ABO3)n:AO, which are layered derivatives of perovskite structure capable of potentially inducing heightened magnetic fluctuations at higher temperatures. Here, a remarkable LFMR of up to 1.0×103% is obtained in the layered (NdNiO3)n:NdO films with a high and wide temperature range (190-240 K). This finding underlines that the layered (NdNiO3)n:NdO (n = 1) structure show a complex magnetic structure above TMI of perovskite NdNiO3, where small ferromagnetic domains are embedded in the antiferromagnetic domains, raising the tunneling barriers and magnetic fluctuations at high temperatures. Furthermore, applying a low magnetic field (<0.1 T) near TMI effectively mitigates the disruption of antiferromagnetic order structures at boundaries, then a higher temperature is required to break the inhibition of ferromagnetic to antiferromagnetic phase transition. The results contribute significantly to the advancement of magnetic devices capable of achieving substantial LFMR at room temperature.