Structure-property Correlations Research Articles

Structure–property correlation in Schiff base–g-C3N4/Fe3O4 magnetic composites: Solid-state synthesis and catalytic application

Molecular motion–structure–property correlation in a polymorphic AIEgen with mechanochromic and piezoelectric functions

Chirality, the geometric property of non-superimposability on a mirror image, is a fundamental property across chemistry, biology, and materials science and plays a critical role in tailoring exotic chirality-induced phenomena such as the chirality-induced spin selectivity effect and nonreciprocal transport in electronics, spintronics, photonics, and phononics. Quantifying the degree of chirality remains nontrivial, particularly in complex molecular assemblies and crystalline systems. Continuous Chirality Measure (CCM) offers a direct geometry-based framework to assess structural deviations from improper symmetry operations such as mirror symmetry and inversion symmetry, through which the degree of chirality can be quantitatively determined. In this Perspective, we provide a comprehensive review of the theoretical basis of CCM, its historical development, recent algorithmic advances for large and periodic systems, and representative examples, including molecules and crystals. By evaluating directional, symmetry-specific measures, CCM reveals structure–property correlations associated with geometry and composition. We envision that, by linking CCM with chirality-induced phenomena, it can serve as a quantitative metric for characterizing chirality in various functional materials.

The purpose of this study is to investigate the structure-property correlations of Li2SO4 · H2O to better understand the function of the disordered phase with respect to its dielectric and thermal properties. The lattice Raman spectral results show that the order of the molecular units during the ordered-to-disordered phase transition is primarily contributed by H2O > SO4 > Li2+. This indicates that the rearrangement of the H2O and SO4 molecular units is primarily responsible for the change in functional properties. In contrast to the ordered phase, the disordered phase exhibits abnormal dielectric behavior, as evidenced by the impedance spectral data, which indicate increased electrical conductivity and a larger dielectric constant at higher frequencies, primarily due to the rearrangement of H2O units and the rotational disorder of SO4 units. The title compound's dehydration and decomposition processes provide compelling evidence that it is possible to understand the ordered-disordered phase transition, which causes dehydration to take longer in the disordered state. On account of the uneven thermal decomposition process, the endothermic peak, which represents the β-α Li2SO4 conversion, exhibits peak splitting at ∼575 °C. The observed anomalous dielectric behavior (e.g., higher dielectric constant at higher frequency, @ 1MHz) is likely for the first time to date, based on the current findings and the 80 years of literature already available on the title crystal. The disordered phase of Li2SO4 · H2O may be an excellent fit for electrolyte applications in solid-state batteries because of its remarkable dielectric characteristics.

Soybean Soluble Polysaccharide (SSPS) is a natural anionic polysaccharide with protein content extracted from soybean residue. However, the impact of molecular weight and degree of esterification (DE) of soybean polysaccharides on protein stabilization remains a topic of debate. This study aimed to clarify the composition, macromolecular structure, and protein stabilization mechanism of SSPS and its various fractions with differing DEs and molecular weights (MWs). Nine polysaccharide fractions were isolated from three types of SSPSs with varying DEs and MWs using membrane ultrafiltration treatment. The analysis of monosaccharide composition and protein content reveals that the first component of soybean polysaccharides with high (847 kDa) molecular weight and low DE(SSPS20I) possesses the highest (7.25%) concentration of galacturonic acid (GalA) and a lower (0.83%) protein content compared to high-esterification SSPS. Meanwhile, the analysis of amino acids revealed that glutamic acid and aspartic acid were the primary amino acids across all protein components. It was also evident that alkaline treatment influenced the amino acid composition of SSPS. Atomic Force Microscopy (AFM) further substantiated that the components of SSPS exhibit distinct morphological and structural characteristics. The effects of SSPS fractions on the stability of Acidic Milk Drinks (AMDs) were investigated and evaluated using LUMi-Sizer. The results suggest that SSPS20I provided better stabilization in AMDs. This work establishes critical structure–property correlations, revealing that both DE and MW govern SSPS stabilization efficacy through synergistic effects of electrostatic repulsion, steric hindrance, and interfacial adsorption capacity.

Machine learning decoding of electronic thresholds in prediction of oriented generation of solar-induced oxidative reactive species and antibiotics degradation.

Structure-property correlation in multi-phase steels by correlative electron back scattered diffraction and nanoindentation mapping

Structure-property correlation in 3D porous Fe2Ni5Sx nanosheets: Constructing efficient electrocatalysts for oxygen evolution reaction

Structure-property correlations in multilayer hydrogenated amorphous carbon films enabling long-lasting stable superlubricity under ultra-high contact stress

On the structure-property correlation of wholly aromatic thermotropic random copolymers. A wide- and small-angle X-ray scattering study

Bimetallic nanostructures, characterized by a structural complexity and hierarchy akin to natural metalloproteases, have garnered considerable interest in the field of artificial enzyme research. These protein-like structures impart bimetallic nanostructures with enzyme-like catalytic activities, encompassing peroxidase-, catalase-, and superoxide dismutase-mimicking activities. This suggests significant potential for application in biomedical domains. This review endeavors to synthesize bimetallic nanozymes, focusing on the hetero-metal spatial arrangement and elucidating the structural basis underlying their catalytic efficacy. The enzyme-like activities are systematically discussed. Typically, the catalytic mechanism of bimetallic nanozymes entails electronic structure modulation, interfacial synergy, and the convergence of multiple enzyme-like functions. By capitalizing on the synergistic interaction between the two metals, the active center structure and electron transfer mechanism akin to natural enzymes can be established, leading to highly efficient substrate conversion. Furthermore, beyond structure-property correlations, this review illustrates biomedical applications arising from the catalytic mimicry of bimetallic nanozymes, encompassing theranostics for wound healing, periodontitis, and oral infections, bone regeneration, tumor treatment, biosensing etc. The fundamental and methodological insights presented here will be instrumental in advancing the development of bimetallic nanozymes as a novel class of artificial enzymes.

Sodium (Na) batteries are emerging as sustainable energy storage solutions, but their performance is hindered by intrinsic challenges such as sluggish ion kinetics, dendrite formation, and interfacial incompatibility. Carbon-based materials, with their highly tunable physicochemical properties, offer versatile functionalities to address these limitations across various Na battery systems. In this review, we first explore the multi-role engineering of carbon materials in four Na battery types. Then, the correlation of carbon's structural and chemical properties (including lattice spacing, defect density, graphitic order, and pore hierarchy) with electrochemical performance was established in a functionality-performance matrix to guide material selection for specific battery designs. Building on these insights, we propose a hybrid Na battery paradigm that leverages carbon's dual capabilities: intercalation-driven Na+ storage for energy-oriented applications and defect-guided Na deposition for power-oriented needs. This system integrates three adaptive operation modes: standard, boost, and survival, enabling scenario-specific optimization for applications ranging from consumer electronics to grid storage and extreme environments. Finally, we identify critical challenges in carbon engineering, such as dynamic interface evolution during mode-switching and potential-driven phase transitions in hybrid systems. By bridging multi-scale carbon design with hybrid battery electrochemistry, this review provides a roadmap for developing Na batteries with broad application compatibility by carbon engineering, addressing both fundamental and technological challenges in sustainable energy storage.

Lead halide hybrids exhibit excellent optoelectronic properties, particularly in the development of high-performance solar cells and light-emitting diodes (LEDs). Increasing attention is being directed toward their thermal expansion behavior, as temperature-dependent bandgaps are crucial for solar cell and light emitting applications. Here, we report two new isomorphic one-dimensional (1D) lead halide hybrids, [XMePyr][PbX3] (XMePyr+ = 1-(2-haloethyl)-1-methylpyrrolidinium; X = Br (1) or Cl (2)), featuring rare hemidirected PbX5 (X = Br or Cl) square pyramidal chains, a stereochemically active coordination geometry uncommon in this class of materials. Both compounds undergo isostructural phase transitions at 255 K (1) and 351 K (2), likely driven by the stereochemically active 6s2 lone pair electrons of Pb2+. Remarkably, they exhibit uniaxial negative thermal expansion (NTE) along the chain direction, arising from transverse vibrations within the chains, representing the first such NTE mechanism identified in 1D lead halide hybrids. Additionally, the NTE is coupled with unique photophysical properties: 1 displays excitation-dependent dual emission, while 2 exhibits negative thermal quenching. Both 1 and 2 show reversible fluorescence switching associated with their phase transitions and NTE behavior. These results deepen our understanding of structure-property correlations in lead halide hybrids and offer insightful guidelines for designing multifunctional optoelectronic materials.

Complexation and photoinduced recoordination of bis(aza-18-crown-6)-containing dienones with alkali and alkaline earth metal cations, structure—property correlations

Tailoring microstructure and mechanical design features of Bi-2212 ceramics via Nd3+ Substitution: Structure–Property correlations

Investigation of electrocaloric effect and scaling behavior with correlation of structural, electrical, and impedance properties in Sn-substituted NBT–BT ceramics near MPB

Understanding the microscopic origins of glass formation remains a fundamental challenge in the field of physical chemistry. Despite extensive studies, direct structural indicators that predict glass-forming ability (GFA) are still lacking. Here, we introduce a binary colloidal model system that provides real-space composition-resolved visualization of structural disorder. Bidisperse polystyrene particles, assembled under near-equilibrium conditions, replicate the size ratio of Cu-Zr metallic glasses, an archetypal system with a broad GFA window and well-established structure-property correlations. Two-dimensional image analyses reveal distinct disorder signatures (enhanced five- and seven-sided coordination, damped spatial correlations, and irregular hexagonal packing) converging within the range of 21.54-66.67 atom % Zr analogue, consistent with known GFA in atomic systems. These structural features correlate with enhanced mechanical strength and optical uniformity, demonstrating a clear structure-function relationship. This chemically tunable, geometrically governed platform offers an interpretable and data-rich approach for probing the physical basis of amorphous stability, advancing predictive modeling of disorder-property relationships in glass-forming materials.

The field of solid-state pharmaceutics comprises a broad range of investigations into various structural aspects of pharmaceutical solids, establishing a rational structure-property correlation. These solid systems allow the tunability of the physicochemical properties, such as solubility and dissolution, which in turn influence the pharmacokinetic and pharmacodynamic parameters of the active pharmaceutical ingredient (API). Hence, the study of physical characteristics of an API, e.g., different crystalline vs amorphous forms, molecular complexes such as solvates, cocrystals, coamorphous and polymeric dispersions, etc., along with an understanding of interconversion of one form into the other forms, a basis for successful product development. A product's time to market is typically prolonged by the time it takes to complete the development aspects of the product compared to the time required for lead optimization, i.e., for identification of the right chemical entity. Recent advancements in computational techniques have revolutionized the field of solid-state pharmaceutics in understanding molecular-level mechanisms while significantly cutting down the time and resources needed for drug development. Over the years, there have been increasing contributions of the computational tools demonstrated by the successful implementation of computationally obtained prediction models validated and benchmarked against conventional experimental results. Examples include application of Density Functional Theory, molecular dynamics, and artificial neural networks to screen coformers, polymers for cocrystallization, and ASD formation; crystal structure prediction to select correct polymorphs with desired characteristics, and also to predict interactions with excipients. It has been proven that computational tools can effectively troubleshoot and address issues associated with the translational output of solid-state pharmaceutics. In this article, we present a series of case studies highlighting the use of modern computational techniques applied to critical stages of API, preformulation, and formulation developments contributing to accelerated drug development, while conserving on chemicals, solvents, and man-hours. Crucially, a concise sequential workflow is presented that explains the benefits of each of the computational methods in the toolbox, with the goal of assisting the readers in the specific application of these techniques, as per their requirements in the solid-state pharmaceutics domain.

Abstract Current research on Cl− corrosion behavior has primarily focused on traditional Pb-Ag anode systems and the analysis of the effects of single concentration variables. While the CF/Ti/β-PbO2 composite anode developed by our research team previously demonstrated significant performance advantages in zinc electroplating applications, the dynamic competition mechanism between passivation and corrosion in chloride-containing electrolytic environments remains unclear. Especially under the synergistic effects of multiple parameters such as Cl− concentration, current density, and acid-to-zinc ratio, the evolution of the microstructure at the electrode interface and its structure-property correlation mechanism with macroscopic performance have not been systematically elucidated. Therefore, this study systematically investigated the influence of Cl− concentration, current density, and acid-to-zinc ratio on the performance of the CF/Ti/β-PbO2 anode during zinc electroplating. As the Cl− concentration increases, the corrosion rate and cell voltage of the CF/Ti/β-PbO2 anode also increase, and the self-corrosion potential decreases. When the Cl− concentration is 250 mg/L and the current density is 500 A/m², with an acid-to-zinc ratio of 3:1, the minimum corrosion rate is 1.5496 g/m2·h, the cell voltage is 2.96 V, the maximum Ecorr value is 1.0436 V, and the minimum Icorr value is 9.5080×10-5 A/cm2.

The skeleton of Tubipora musica, also commonly known as the organ pipe coral, is made up of calcium carbonate and serves as a habitat for small sea creatures called polyps. The present paper provides a comprehensive study on the hierarchical structure and micromechanical properties of the organ pipe coral skeleton. The hierarchical structure of the coral skeleton was probed across multiple length scales using a combination of X-ray microcomputed tomography and scanning electron microscopy. At the macroscale, the structure of the coral consisted of vertical tubes connected by horizontal platforms. On the other hand, the microstructure comprises spherulites and an assembly of cells that were formed through a unique arrangement of plates of calcite. This unique arrangement of fibres and plates resulted in varying microstructural morphologies on the surface of the coral skeleton. Nanoindentation was conducted at multiple load regimes to investigate mechanical properties of coral's hierarchical structure. At smaller indentation depths, Young's modulus and hardness increased with indentation depth due to densification of the porous structure. At larger indentation depths, multiple damage mechanisms were observed, such as crack deflection and secondary crack formation.