Related Properties Research Articles

Chemically Transferable Electronic Coarse Graining for Polythiophenes.

Recent advances in machine-learning-based electronic coarse graining (ECG) methods have demonstrated the potential to enable electronic predictions in soft materials at mesoscopic length scales. However, previous ECG models have yet to confront the issue of chemical transferability. In this study, we develop chemically transferable ECG models for polythiophenes using graph neural networks. Our models are trained on a data set that samples over the conformational space of random polythiophene sequences generated with 15 different monomer chemistries and three different degrees of polymerization. We systematically explore the impact of coarse-grained representation on ECG accuracy, highlighting the significance of preserving the C-β coordinates in thiophene. We also find that integrating unique polymer sequences into training enhances the model performance more efficiently than augmenting conformational sampling for sequences already in the training data set. Moreover, our ECG models, developed initially for one property and one level of quantum chemical theory, can be efficiently transferred to related properties and higher levels of theory with minimal additional data. The chemically transferable ECG model introduced in this work will serve as a foundation model for new classes of chemically transferable ECG predictions across chemical space.

Selection of Green Recycling Suppliers for Shared Electric Bikes: A Multi-Criteria Group Decision-Making Method Based on the Basic Uncertain Information Generalized Power Weighted Average Operator and Basic Uncertain Information-Based Best–Middle–Worst TOPSIS Model

This study introduces a novel multi-criteria group evaluation approach grounded in the theory of basic uncertain information (BUI) to facilitate the selection of green recycling suppliers for shared electric bikes. Firstly, a comprehensive index system of green recycling suppliers is established, encompassing recycling capacity, environmental sustainability, financial strength, maintenance capabilities, and policy support, to provide a solid foundation for the scientific selection process. Secondly, the basic uncertain information generalized power weighted average (BUIGPWA) operator is proposed to aggregate group evaluation information with BUI pairs, and some related properties are investigated. Furthermore, the basic uncertain information-based best–middle–worst TOPSIS (BUI-BMW-TOPSIS) model incorporating the best, middle, and worst reference points to enhance decision-making accuracy is proposed. Ultimately, by integrating the BUIGPWA operator for group information aggregation with the BUI-BMW-TOPSIS model to handle multi-criteria decision information, a novel multi-criteria group decision-making (MCGDM) method is constructed to evaluate green recycling suppliers for shared electric bikes. Case analyses and comparative analyses demonstrate that compared with the BUIWA operator, the BUIGPWA operator yields more reliable results because of its consideration of the degree of support among decision-makers. Furthermore, in contrast to the traditional TOPSIS method, the BUI-BMW-TOPSIS model incorporates the credibility of information provided by decision-makers, leading to more trustworthy outcomes. Notably, variations in attribute weights significantly impact the decision-making results. In summary, our methods excel in handling uncertain information and complex multi-criteria group decisions, boosting scientific rigor and reliability, and supporting optimization and sustainability of shared electric bike green recycling suppliers.

Computational investigation of the structural, mechanical and acoustic characteristics of rare earth based Heusler compounds

The study undertaken on new Heusler compounds to uncover their crystal stability, structural parameters, elastic constants and moduli along with other important related properties. The scheme consisted of PBE-sol potential to treat exchange correlation effects. All the compounds consist of cubic structure where the elastic constants range from 6.57 Å for LuPd2Cd and 6.87 Å for GdAu2Cd. Compounds show high bulk modulus above 80 GPa. The elastic constants calculated were in excellent matching with the any available data while some of the data presented in the study is reported for the first time. Ductile and brittle nature was explored thoroughly for all compounds. Melting temperature, velocity (longitudinal, transverse) of sound, hardness along with other important elastic characteristics were also calculated using different available and established equations. Current work can be very useful to bring forth new results which may help further exploration of these less explored materials.

Characterization of the remaining material and mechanical properties of historic wooden foundation piles in Amsterdam

The majority of the bridges in the historic city centre of Amsterdam are supported by wooden foundation piles. Most of these were constructed 100–300 years ago, currently raising concerns about potential safety issues. The wooden piles under the bridges remain entirely under the water table, potentially subjected to bacterial decay in anaerobic conditions. Bacterial degradation proceeds at a slow rate, allowing the piles to perform their function for many years, although causing a reduction of their load-carrying capacity over time. To this end, a large experimental campaign was conducted to characterize the material and mechanical properties in relation to biological decay of 60 spruce and fir piles, dated back to 1727, 1886 and 1922, retrieved from two bridges in Amsterdam. Large-scale compression tests were carried out on 201 pile-segments extracted from head, middle-part and tip of the piles to determine their remaining short-term compressive strength. Micro-drilling measurements were conducted on each pile and analysed with a TU-Delft-developed algorithm, aimed at determining the soft shell – the width of the decayed outer layer of the piles’ cross section. Micro-drilling allowed to accurately assess the remaining sound cross section of the pile, which resulted to be well correlated to its mechanical properties. The extent of decay throughout the cross-section of the piles was assessed within sapwood and heartwood through experimental models from literature and validated with Computed Tomography (CT) scanning. This allowed to identify that bacterial decay was only present in the non-durable sapwood, even in very degraded piles. Moreover, the soft shell resulted to be rather uniform along the piles’ length. The analysis of decay, supported by micro-drilling and CT scans, allowed to develop experimental equations to predict the remaining short-term compressive strength along the pile length. The micro-drilling technique is now used on a large scale in Amsterdam, supporting the assessment of the remaining load carrying-capacity of wooden foundation piles in the city, aiding in the planning of conservation, maintenance and preservation strategies.

Computational Analyses of Amino Acid Molecules in PDE7A for Elucidating their Evolutionary Diversity and Protein Interactions in Multiple Mammalian Species

This study explores the protein interactions and evolutionary conservation of phosphodiesterase type 7A (PDE7A) across different species, to identify the species with the highest similarity to humans, which has important applications in many fields such as pharmacology, comparative biology, biochemistry, oncology, endocrinology, and reproductive sciences. Computational analyses of the amino acid sequence of this enzyme revealed a common evolutionary relationship between the selected species and humans, but camels show the most variable evolutionary lineage in their PDE7A protein over time. In searches for homologous proteins, identity analysis results for four returned amino acid sequences were as follows: 91.81 ± 4.25% (mean ± SD), while the similarity between the sequences was 94.66% ± 4.55, and analysis of BLOSUM62 (Blocks Substitution Matrix 62) yielded a minimum value of 0.901 ± 0.055. All species have closely related physicochemical properties. The computational analyses revealed conserved amino acid residues of the gene across the studied species, which likely contribute to the similar expression patterns of the PDE7A gene in various animals. The findings also suggest that rats are a suitable model for gaining deeper insights into human biology.

Implications for galaxy property estimation revealed by CO luminosity-FWHM relations in local star-forming galaxies

ABSTRACT This study explores a relationship between the $\rm {CO}$ luminosity-full width at half-maximum linewidth linear relation (i.e. the $\rm {CO}$ LFR) and mean galaxy property of the local star-forming galaxy sample in the xCOLDGASS data base, via a mathematical statement. The whole data base galaxies were separated into two subsamples based on their stellar masses and redshifts, being a help to examine the dependence issue of the $\rm {CO}$ LFR. Selecting the galaxy data with a stringent requirement was also implemented in order to assure the validly of the $\rm {CO}$ LFR. An algorithm of the linear regression was conducted with the data of the subsample. An assessment about the linear correlation manifested a valid $\rm {CO}$ LFR occurs in the selected galaxy of the subsample, and the intercept of the $\rm {CO}$ LFR may be related with the mean galaxy properties such as the molecular gas fraction and galaxy size. For the finding on the intercept of the $\rm {CO}$ LFR, we aligned that intercept with those galaxy properties via the involvement of a $\psi$ parameter. On evaluating the $\psi$ value with our local star-forming galaxy sample, we numerically determined a relationship between the statistical result and the galaxy property in a different stellar mass range. It also shows a possible method on estimating galaxy property.

From Small Data Modeling to Large Language Model Screening: A Dual-Strategy Framework for Materials Intelligent Design.

Small data in materials present significant challenges to constructing highly accurate machine learning models, severely hindering the widespread implementation of data-driven materials intelligent design. In this study, the Dual-Strategy Materials Intelligent Design Framework (DSMID) is introduced, which integrates two innovative methods. The Adversarial domain Adaptive Embedding Generative network (AAEG) transfers data between related property datasets, even with only 90 data points, enhancing material composition characterization and improving property prediction. Additionally, to address the challenge of screening and evaluating numerous alloy designs, the Automated Material Screening and Evaluation Pipeline (AMSEP) is implemented. This pipeline utilizes large language models with extensive domain knowledge to efficiently identify promising experimental candidates through self-retrieval and self-summarization. Experimental findings demonstrate that this approach effectively identifies and prepares new eutectic High Entropy Alloy (EHEA), notably Al14(CoCrFe)19Ni28, achieving an ultimate tensile strength of 1085 MPa and 24% elongation without heat treatment or extra processing. This demonstrates significantly greater plasticity and equivalent strength compared to the typical as-cast eutectic HEA AlCoCrFeNi2.1. The DSMID framework, combining AAEG and AMSEP, addresses the challenges of small data modeling and extensive candidate screening, contributing to cost reduction and enhanced efficiency of material design. This framework offers a promising avenue for intelligent material design, particularly in scenarios constrained by limited data availability.

Elevation-dependent dynamics of soil properties in a hilly watershed: a landform-based approach.

Understanding the variation of soil physical properties in relation to land use and elevation is essential for modeling soil-landscape relationships and sustainable land management. Hence, this study investigates the spatio-temporal variability of soil physical properties in a lower Himalayan watershed, where agriculture, forest, and grasslands are dominant. Samples from 104 sites in a 422 km2 watershed were collected using a gridded sampling scheme (2km × 2km resolution) over 57weeks. Spatial patterns were analyzed using the Kriging technique, and Spearman rank correlation was employed to identify landform-dependent correlations between soil properties and elevation. The interdependence of the properties was detected using principal component analysis (PCA), while the random forest (RF) approach explored the factors influencing electrical conductivity (EC), organic content (OC), soil temperature (ST), and soil moisture (SM). The results revealed that forest landforms have higher coarser fractions (40%) compared to other landforms, while grasslands have higher soil fines (66%). A positive correlation was observed for elevation with sand content (0.15*), organic content (0.42*), and specific gravity (0.03), while a negative correlation was observed for silt (0.10), clay (0.21*), bulk density (0.52*), electrical conductivity (0.41*), soil moisture (0.28*), and temperature (0.31*). Elevation, soil texture, and specific gravity were identified as critical controls for EC, OC, ST, and SM, emphasizing the importance of soil properties, especially elevation and texture, in shaping spatial distributions. These findings contribute to creating a high-resolution regional inventory for effective land use management, adaptation to climate change, and improved livelihood, specifically for mountain people.

Angiotensin II receptor blockers and their applications in orthopaedic surgery and musculoskeletal medicine.

Angiotensin II receptor blockers (ARBs) are commonly prescribed for hypertension and heart failure, and have well-described antifibrotic properties throughout medical literature. The etiology and pathogenesis of fibrosis is biologically complex with a multitude of factors playing a role in the process. Consequently, pathologic fibrosis may be significant within orthopaedics contributing to post-operative stiffness and, ultimately, negative patient outcomes. The pharmacology of ARBs has been described to combat fibrosis in preclinical settings, while the literature of ARBs antifibrotic properties in relation to orthopaedics remains scarce. However, fibrosis is one of the primary factors contributing to tissue healing and functional recovery in the field of orthopaedic surgery. Fibrosis has specifically been described in relation to shoulder surgery, knee arthroplasty and hip arthroscopy. As such, outcomes of various orthopaedic surgeries are dependent upon a balance between tissue healing and stiffness, both of which may be mediated by a fibrotic response. Importantly, ARBs have recently emerged as a potential therapy to combat fibrosis-mediated stiffness in orthopaedic surgery patients. Thus, the following review article seeks to highlight the basic and clinical science of ARBs with emphasis on their implications and indications for orthopaedic surgery and musculoskeletal medicine.

Semiconductive-like behaviour and negative differential effect observed in self-assembled riboflavin layer on gold electrodes

Riboflavin or vitamin B2 plays significant roles in metabolic reactions and energy production, establishing it as an important research subject in biology and medicine. While there are numerous riboflavin-related publications in these fields, interrogation of its electronic properties in relation to the physiological function at the cellular level remains obscure due to technological challenges. However, progress in molecular electronics and the discovery of the semiconductor-like behaviour of biomolecules in recent times have initiated growing interest in exploring the electronic properties of these materials for potential bioelectronic device applications. In this work, we demonstrate novel semiconductor-like behaviour in riboflavin within a gold/Riboflavin/gold Schottky junction. We observed the occurrence of two negative differential resistance peaks at low voltages of 1.5 and 2.0 V, probably the first-ever report of this effect in a biomolecule. Interestingly, the proposed mechanism simulates a single Schottky junction behaviour despite the physical existence of two junctions. Solid-state parameters such as turn-on voltage, shunt resistance, and ideality factor were also calculated using Conventional and Cheung and Cheung’s methods. The results were highly characteristic to the riboflavin studied when compared to previous works on biomolecules. This opens up the possibility of developing solid-state sensors for electronically characterising biomolecules like vitamins to help advance our understanding of the electronic properties of these essential nutrients.

The Influence of Inorganic Particles on Characteristics of Polymer Matrix Composites

Abstract The study presents simplified approximations that allow the evaluation of the unidirectional longitudinal and transverse modulus of a composite material, starting from the elastic properties of the constituents (inorganic particles, matrices) as well as its relative properties. In calculations, the response of the composite material is assimilated with an associated system of particles and matrices

Mangrove‐Saltmarsh Ecotones: Are Species Shifts Determining Eco‐Morphodynamic Landform Configurations?

AbstractMangrove‐saltmarsh ecotones are experiencing rapid alterations due to climate change and human activities, however, the ecological and morphological implications of these shifts remain largely unknown. This study systematically explores how interspecific interactions and herbivory influence the dominant wetland species, as well as the resultant morphological evolution and landscape configuration. To achieve this, we develop a new eco‐morphodynamic model that integrates hydrodynamics, sediment transport, bed‐level change, and vegetation dynamics. The novelty of the current model lies in newly incorporated modules to simulate biotic interactions between mangroves and saltmarshes, enabling exploration of eco‐morphodynamic feedback in mangrove‐saltmarsh ecotones in response to tidal flows and species interactions. Our results show that vertical growth rates of coexisting vegetation species are dominant factors in determining wetland dominance. When mangroves and saltmarshes exhibit comparable growth rates, mangroves typically become the dominant wetland species. Conversely, if mangroves grow more slowly than saltmarshes, they are unable to outcompete saltmarshes. Additionally, herbivory can fundamentally alter wetland dominance depending on herbivore food preferences. Our simulations further underline that saltmarsh‐dominated wetlands develop channel networks more extensively and rapidly than mangrove‐dominated systems. This pattern is also observed during species invasions, with invading saltmarshes extending channel networks, while invading mangroves inhibit ongoing network expansion. This study highlights the pivotal roles of relative growth properties and herbivory in driving ecotone development in respect to wetland dominance and channel network development at the intertidal scale.

On star Rothberger spaces modulo an ideal

In this article, we introduce the ideal star-Rothberger property by coupling the notion of a star operator to that of an ideal Rothberger space, after which some of its topological characteristics are analysed. By creating relationships between a numbers of topological features with structures similar to the ideal star-Rothberger space, we reinforce the concept. In order to illustrate the differences between a number of related topological properties, we also provide several counter examples. Certain preservation-related properties under subspaces and functions are investigated. Lastly we find a way to express ideal star-Rothberger space by means of families of closed sets by bringing some modifications to the SSI^I property.

Optimized Drop-Casted Polyaniline Thin Films for High-Sensitivity Electrochemical and Optical pH Sensors

Conducting polymers used in chemical sensors are attractive because of their ability to confer reversible properties controlled by the doping/de-doping process. Polyaniline (PANI) is one of the most prominent materials used due to its ease of synthesis, tailored properties, and higher stability. Here, PANI thin films deposited by the drop-casting method on fluorine-doped tin oxide (FTO) substrates were used in electrochemical and optical sensors for pH measurement. The response of the devices was correlated with the deposition parameters; namely, the volume of deposition solution dropped on the substrate and the concentration of the solution, which was determined by the weight ratio of polymer to solvent. The characterisation of the samples aimed to determine the structure–property relationship of the films and showed that the chemical properties, oxidation states, and protonation level are similar for all samples, as concluded from the cyclic voltammetry and UV–VIS spectroscopic analysis. The sensing performance of the PANI film is correlated with its relative physical properties, thickness, and surface roughness. The highest electrochemical sensitivity obtained was 127.3 ± 6.2 mV/pH, twice the Nernst limit—the highest pH sensitivity reported to our knowledge—from the thicker and rougher sample. The highest optical sensitivity, 0.45 ± 0.05 1/pH, was obtained from a less rough sample, which is desirable as it reduces light scattering and sample oxidation. The results presented demonstrate the importance of understanding the structure–property relationship of materials for optimised sensors and their potential applications where high-sensitivity pH measurement is required.

Particles reinforcement via friction stir processing (FSP): A Review

Abstract Friction stir processing (FSP) is a variant of friction stir welding (FSW) follows the same principle of operation as that of FSW; however, its purpose is very much different. FSP can be employed for the reinforcement of particulate filler in materials to form surface composites. FSP carries a tool of cylindrical shape with shoulder and pin. Being mounted with the spindle of the machine, it can rotate with high speed as well as exert vertical force and hence plunges the pin in to the materials. Heat originated due to friction softens the material beneath shoulder and as tool passed through ahead the material is processed and consolidated. During processing, materials experience severe deformation and mixing. Also, the temperature of the materials goes high significantly due to the synergetic effect of friction and plastic deformation. Due to the material mixing and thermo-mechanical nature, the process opens the door for the possible incorporation of second phase particles in the processed region. In this review, firstly processing/reinforcement approaches will be discussed which will be followed by effect of process parameters. After that, microstructure evolution and related mechanical properties will be discussed in detail. The synergism among process parameters, microstructure and mechanical properties will also be discussed.

Unlocking therapeutic potential of Shimbi Dhanya for Human Wellness

Ayurveda is the science of life that aims to maintain health in a healthy person and cure the diseased person. Food (ahara) is the foremost among these three pillars of ayurveda (Trisutra ) for obtaining longitivity of life. Among various ancient literature available including Bhavprakash in 16th century has mentioned shimbidhanya (pulses) in Dhanyavargah (group of grains). Shimbidhanya varga (group of legumes and pulses) includes mudga, masha, rajamasha, Kulatthah etc. Shimbidhanya (pulses) are also known as vaidala (dicotyledons) and this category of pulses are the main source of proteins for vegetarians. Thie present study aims to evaluate the enlisted shimbidhanya (pulses) for their ayurvedic properties in relation to phytoconstituents and therapeutic uses and their role in longevity of life.

Enhancement of the Piezocatalytic Response of La-Doped BiFeO3 Nanoparticles by Defects Synergy.

Because of their intrinsic polarization and related properties, ferroelectrics attract significant attention to address energy transformation and environmental protection. Here, by using trivalent-ion-lanthanum doping of BiFeO3 nanoparticles (NPs), it is shown that defects and piezoelectric potential are synergized to achieve a high piezocatalytic effect for decomposing the model Rhodamine B (RhB) pollutant, reaching a record-high piezocatalytic rate of 21360 L mol-1 min-1 (i.e., 100% RhB degradation within 20min) that exceeds most state-of-the art ferroelectrics. The piezocatalytic Bi0.99La0.01FeO3 NPs are also demonstrated to be versatile toward various pharmaceutical pollutants with over 90% removal efficiency, making them extremely efficient piezocatalysts for water purification. It is also shown that 1% La-doping introduces oxygen vacancies and Fe2+ defects. It is thus suggested that oxygen vacancies act as both active sites and charge providers, permitting more surface adsorption sites for the piezocatalysis process, and additional charges and better energy transfer between the NPs and surrounding molecules. Furthermore, the oxygen vacancies are proposed to couple to Fe2+ to form defect dipoles, which in turn introduces an internal field, resulting in more efficient charge de-trapping and separation when added to the piezopotential. This synergistic mechanism is believed to provide a new perspective for designing future piezocatalysts with high performance.

Mechanical Behavior of Oxide Dispersion Strengthened Steel Directly Consolidated by Rotary Swaging.

Among the main benefits of powder-based materials is the possibility of combining different constituents to achieve enhanced properties of the fabricated bulk material. The presented study characterizes the micro- and sub-structures and related mechanical properties of ferritic steel strengthened with a fine dispersion of nano-sized Y2O3 oxide particles. Unlike the typical method of preparation via rolling, the material presented herein was fabricated by direct consolidation from a mixture of powders using the versatile method of hot rotary swaging. The mechanical properties were evaluated at room temperature and also at 1300 °C to document the suitability of the prepared steel for high-temperature applications. The results showed that the imposed shear strain, i.e., swaging ratio, is a crucial parameter influencing the microstructure and, thus, material behavior. The workpiece subjected to the swaging ratio of 1.4 already exhibited a sufficiently consolidated structure with ultra-fine grains and featured high room-temperature microhardness values (up to 690 HV0.5), as well as a relatively high maximum flow stress (~88 MPa) when deformed at the temperature of 1300 °C with the strain rate of 0.5 s-1. However, the dispersion of oxides within this sample exhibited local inhomogeneities. Increasing the swaging ratio to 2.5 substantially contributed to the homogenization of the distribution of the Y2O3 oxide particles, which resulted in increased homogeneity of mechanical properties (lower deviations from the average values), but their lower absolute values due to the occurrence of nucleating nano-sized recrystallized grains.

History of symptoms consistent with REM sleep behavior disorder in a population with Parkinson's Disease

REM Sleep Behavioral Disorder (RBD) is a parasomnia marked by the maintenance of muscle tone during REM sleep. Evidence has placed RBD as one of the possible prodromal stages of Parkinson's Disease (PD), but data on the proportion of people with PD who have had symptoms of RBD are limited. This study aimed to investigate the history of symptoms compatible with RBD in a population with PD. The sample was composed by 73 patients with clinically diagnosed PD being followed up at a reference outpatient setting, compared to 73 age- and sex-matched individuals with no PD. The evaluation of symptoms compatible with RBD was performed using the Brazilian version of the RBD Screening Questionnaire (RBDSQ). The prevalence of symptoms compatible with RBD was 65 % for PD and 10.09 % for controls. The RBDSQ score was significantly higher in the PD group (6.03 ± 0.35) in comparison to the control group (2.38 ± 0.23). The odds ratio for presenting previous RBD-compatible symptoms was 12.09 in favor of positive PD cases. PD diagnosis has the following diagnostic properties in relation to presenting RBD symptoms: sensitivity of 0.65, specificity of 0.86, positive predictive value of 0.82 and negative predictive value of 0.71. In conclusion, the proportion of PD patients showing RBD symptoms is high, corroborating the expected neuroprogression of the disease on a case-control design comprising outpatient PD cases. Clinical practitioners should include evaluations of RBD-compatible symptoms during the PD assessment and, if positive, forward to a sleep specialist.

Effect of Deposit Scale on Mechanical Properties of In-Situ Alloyed CrCoNi Medium Entropy Alloys Formed by Directed Energy Deposition

Directed energy deposition (DED), as an additive manufacturing technology, has shown unique advantages in multi-material additive manufacturing and remanufacturing. In this study, two types in-situ alloyed CrCoNi medium entropy alloys that have thin-walled structures with different thicknesses (T1 and T2) were manufactured by the DED process, and the mechanisms of differences in relative density, microstructure, and mechanical properties at different heights were systematically analyzed. In terms of microstructure, the T1 and T2 samples along the building direction exhibit significant differences in crystallographic orientation, grain size, and dislocation density, which are related to the local temperature gradient differences caused by the scanning path and heat accumulation. In terms of mechanical properties at different heights of the two types of thin-walled structures, the yield strength is higher but the elongation is lower at the bottom position of sample, while the yield strength is lower but the elongation is higher at the middle and top positions. The differences of mechanical properties at different heights of the T1 and T2 samples are related to the microstructure and relative density. This finding provides new insights for the design and performance analysis of complex thin-walled structures formed by additive manufacturing.