Design Of Materials Research Articles

Applying Machine Learning to Design Delicate Amorphous Micro-Nano Materials for Rechargeable Batteries

As modern society evolves, the global importance of energy requirements has grown significantly. Thus, exploring new materials for renewable energy storage is urgently needed. Due to its intriguing characteristics, amorphous micro-nanomaterials demonstrate exceptional performance in energy storage. The long experimental periods and high costs associated with traditional methods make it challenging to meet the requirements of materials science. Currently, machine learning (ML) is emerging as a novel research paradigm with the potential to revolutionize the exploration of materials. This review provides an overview of the application of ML in studying amorphous micro-nanomaterials for rechargeable batteries. First, a comprehensive introduction to the fundamentals of amorphous materials and ML is summarized. Then, we highlight a series of representative works to elaborate the relationship between the ML for amorphous nanomaterials. Finally, an insightful perspective on utilization of amorphous materials to establish mature energy storage systems and future directions in ML for amorphous materials are presented. Through this review, we aim to unveil the underlying amorphous structure-function relationship and fuel further research in the design of amorphous materials with outstanding performance across diverse fields.

Experimental research on the mechanical properties of alkali-resistant glass fiber concrete acting as tunnel seismic isolation layer under periodic cyclic dynamic loading

The installation of seismic isolation layer is an effective measure to ensure the safe operation of underground projects such as tunnels during extreme seismic activities. Material parameters, mechanical properties, and design patterns of the seismic isolation layer are key research topics in exploring effective reduction of seismic response. This study mainly focused on the dynamic performance of the seismic isolation layer in tunnels. A series of drop hammer impact tests and laboratory shaking table tests were performed to reveal the seismic features of the seismic isolation layer under periodic external loading. The test results indicated that all cracks in the specimen initiated from the center and dispersed outwards under the cycle impact of the drop hammer. The incorporation of alkali-resistant glass fibers in concrete (AR-GFRC) effectively provided "reinforcement " and "crack resistance" under cyclic loading of the drop hammer, and the minimum number and width of cracks were observed at a 0.75% HD fiber content and a 0.5% HP fiber content. In the x- and y-axis directions, the seismic isolation layer effectively mitigated peak acceleration, strain response, and displacement at the tunnel vault and invert, but significant nonlinearity was identified. When the thickness of seismic isolation layer was 10mm, the peak seismic response of the lining were minimum at a 0.75% HD fiber content and a 0.5% HP fiber content. However, the thickness of the lining was not directly related to the destruction of the lining. The tunnel mainly experienced shear deformation in the x-axis direction, with significant deformations from the left arch waist to the right arch foot (45°-225°), resulting in transverse cracking. The tunnel primarily underwent tensile and compressive deformation in the y-axis direction, with significant deformations occurring in the inverted vault (0°-180°), resulting in tension and circumferential cracks. This research can provide valuable data support and reference for the design and construction of underground projects such as tunnels.

Raw material design, sintering temperature optimization and development mechanism investigation of self-foaming porous bricks with high solid waste addition

In recent years, the contradiction between the huge production of municipal sludge and industrial residue and the shortage of landfill space has driven the exploration of novel effective methods to valorize these solid wastes. In this research, blast furnace slag (BFS), municipal sewage sludge (MSS) and kaolin are combined innovatively as precursor materials to manufacture self-foaming porous bricks, and the sintering behavior of bricks under different BFS doses and sintering temperatures is deeply studied to reveal the development mechanism. The results indicate that the formation of Fe2O3-hematite during sintering leads to a reddish-brown appearance of the bricks, while the generation of CaAl2Si2O8-anorthite with lower melting points helps to enhance the vitrification process. Besides, the increase in BFS dose or sintering temperature has significant impacts on the evolution of the brick physicochemical properties. This occurs because changing the dose of BFS or sintering temperature can obviously regulate the internal morphological characteristics of bricks, such as particle consolidation, pore size and structural compactness. Among them, large-sized pores are considered as the weak areas of mechanical strength, which is also the responsibility for the worst compressive strength of bricks sintered at 1300 °C. Finally, under the optimal sintering conditions of 15 % BFS dose and 1250 °C sintering temperature, the compressive strength, water absorption, apparent porosity, bulk density and linear shrinkage of the resulting brick are 65 MPa, 0.45 %, 2.50 %, 2.34 g/cm3 and 19.56 %, respectively. Overall results demonstrate that using recycled sludge and waste slag in brick manufacturing can produce products with desired performance, providing preferable solutions for solid waste valorization and sustainable brick production.

A comprehensive design approach to increase the performance of steels under minimal costs and environmental impacts

The requirements for new materials are increasing, as multidimensional criteria should be included in the material design process. A comprehensive approach for designing new steels is presented, where the environmental dimension for each alloying element is considered, besides the technological and economic aspects. A case study focuses on increasing the hardenability of air-hardening steel. Economic and environmental figures expand the technical perspective. It is demonstrated within this study that standard alloying elements used to increase the hardenability significantly influence further selection criteria. It is exemplified that alloying elements like boron provide higher hardenability at lower costs and a lower carbon footprint than, for example, nickel or chromium. This comprehensive design approach can be transferred to other technological optimization phenomena. It might help design future generations of steel by considering further objectives and disclosing possible trade-offs.

Theoretical model for elastic modulus prediction on basis of atomic structure information: Beginning from amorphous carbon to covalent bonding materials

The mechanical property is one of the most important properties of a material and is determined by the atomic-scale structure. It is thus crucial to establish the theoretical model for the prediction of materials' mechanical properties, benefiting the material design. In our previous work, we proposed an atomic-scale structure-based model for predicting the Young's modulus of hydrogenated amorphous carbon; however, the application range of this model is too narrow to be used practically for the materials development. Therefore, in this work, an extended prediction model of Young's modulus of materials with wide applicability is successfully constructed, based on the two important inherent properties of materials: one is effective coordination number (CNeff) evaluating how densely atoms are structured and the another one is effective bond stiffness (Keff) that is first proposed here and indicates how bonding types contribute the elastic properties. Through the high-throughput molecular dynamics simulations, the predictive model of Young's modulus (E) is determined as E = 3.37Keff (CNeff - 2.0)1.5. Then we demonstrate that this model is valid for a large variety of materials including both amorphous and crystalline structures, and the accuracy is proven by comparing with other work. Overall, this fundamental work may benefit the preparation, development, and utilization of new materials.

Towards a critical approach in the design and use of teaching materials for language education

Uma pedagogia se torna relevante quando a sua prática é colocada em evidência, bem como tudo o que for necessário para colocá-la em funcionamento (Akbari, 2008; Crookes, 2013). Assim, considerando a centralidade dos materiais didáticos em sala de aula (Garson; Graves, 2014), explorar a relevância desses recursos para uma pedagogia crítica pode ser um excelente caminho para evidenciar esse modo de ensinar. Partindo dessa perspectiva, este trabalho tem como objetivo fomentar a discussão acerca da criticidade na educação linguística apresentando princípios que podem orientar o ensino crítico bem como um exemplo de abordagem na elaboração e uso de materiais didáticos que contempla a criticidade (Montenegro, 2022). Para tal, professores de inglês em formação participaram de uma oficina de materiais didáticos sob uma perspectiva crítica de ensino e ministraram aulas durante a prática em Estágio Supervisionado em uma universidade pública baiana. Os resultados obtidos apontam para a utilização de códigos (Freire, 1987; Wallerstein; Auerbach, 2004) e do princípio do diálogo (Crookes, 2013; Freire, 1987; Wallerstein; Auerbach, 2004) como elementos determinantes para a implementação de uma abordagem problematizadora (Wallerstein; Auerbach, 2004).

Study of the dielectric properties of Y3TaO7 electroceramic

In this work, the Y3TaO7 weberite-type structure was synthesized by solid state reaction at 1773 K for 6 h, and its crystalline phase was characterized using X-ray diffraction (XRD). Morphological analysis was performed using scanning electron microscopy (SEM). Electrical characterization of the electroceramics was investigated with temperature variation employing complex impedance spectroscopy (CIS). The Nyquist diagram was fitted employing one resistor (R) – constant phase element (CPE) associations correlating to grain boundary. Activation energy (Ea) values for the relaxation processes were determined as 1.07, 1.06 and 1.15 eV for imaginary impedance (Z″), imaginary electrical modulus (M”) and conductivity (σ′), respectively, indicating a consistent thermo-activated conduction process. The temperature coefficient of the resonant frequency (τf) was found to be 31.24 ppm.K−1, suggesting for the development of new dielectric materials with τf ∼ 0. The performance of the dielectric resonator antenna (DRA) was assessed through numerical simulation, demonstrating a strong correlation in impedance and operating frequency at 5.01 GHz. This study aims to facilitate the design of Y3TaO7-based materials, offering significant potential for applications in microelectronic devices in the radiofrequency (RF) and microwave (MW) range.

Special Issue “Design, Synthesis and Applications of Macroporous, Mesoporous, and Microporous Materials”

The intention of this Special Issue was to highlight the importance of the design, synthesis, and applications of macro-, meso-, and microporous materials [...]

LUNAR: Automated Input Generation and Analysis for Reactive LAMMPS Simulations.

Generating simulation-ready molecular models for the LAMMPS molecular dynamics (MD) simulation software package is a difficult task and impedes the more widespread and efficient use of MD in materials design and development. Fixed-bond force fields generally require manual assignment of atom types, bonded interactions, charges, and simulation domain sizes. A new LAMMPS pre- and postprocessing toolkit (LUNAR) is presented that efficiently builds molecular systems for LAMMPS. LUNAR automatically assigns atom types, generates bonded interactions, assigns charges, and provides initial configuration methods to generate large molecular systems. LUNAR can also incorporate chemical reactivity into simulations by facilitating the use of the REACTER protocol. Additionally, LUNAR provides postprocessing for free volume calculations, cure characterization calculations, and property predictions from LAMMPS thermodynamic outputs. LUNAR has been validated via building and simulation of pure epoxy and cyanate ester polymer systems with a comparison of the corresponding predicted structures and properties to benchmark values, including experimental results from the literature. LUNAR provides the tools for the computationally driven development of next-generation composite materials in the Integrated Computational Materials Engineering (ICME) and Materials Genome Initiative (MGI) frameworks. LUNAR is written in Python with the usage of NumPy and can be used via a graphical user interface, a command line interface, or an integrated design environment. LUNAR is freely available via GitHub.

"Geometrical Land" Learning Media Design Material for Building Flat Side Spaces

Flat-sided space shapes are mathematical materials in the scope of geometry which discusses cubes, blocks, pyramids, and prisms. In this material, students often find it difficult to visualize objects and relate them to contextual problems. The role of teachers in overcoming these problems is certainly very necessary. One way that can be used is to utilize technology to create learning media. The application software that can be used is Articulate Storyline 3. This research aims to produce a learning media design for flat-sided building materials called "Geometrical Land". This research is part of development research which is limited to the development stage only. The stages carried out in this research include: needs analysis, media design, and media validation. The instrument used is a media expert and material expert validation sheet. There are 6 validators, consisting of 3 material expert validators and 3 media expert validators. The results of this development research are in the form of a percentage of the validation test scoring of material experts and media experts. The average percentage of validity test results for material experts was 86.18% and media experts showed 84.61%. This states that the learning media "Geometrical Land" is 'very valid' for use according to the conversion level of achievement.

Absolute band-edge energies are over-emphasized in the design of photoelectrochemical materials

Absolute band-edge energies are over-emphasized in the design of photoelectrochemical materials

Self-shedding MOF-nanocarriers modulated CdS/MoSe2 heterojunction activity through in-situ ion exchange: An enhanced split-type photoelectrochemical sensor for deoxynivalenol

Deoxynivalenol (DON), a mycotoxin produced by Fusarium, poses a significant risk to human health and the environment. Therefore, the development of a highly sensitive and accurate detection method is essential to monitor the pollution situation. In response to this imperative, we have devised an advanced split-type photoelectrochemical (PEC) sensor for DON analysis, which leverages self-shedding MOF-nanocarriers to modulate the photoelectric response ability of PEC substrate. The PEC sensing interface was constructed using CdS/MoSe2 heterostructures, while the self-shedding copper peroxide nanodots@ZIF-8 (CPNs@ZIF-8) served as the Cu2+ source for the in-situ ion exchange reaction, which generated a target-related signal reduction. The constructed PEC sensor exhibited a broad linear range of 0.1 pg mL−1 to 500 ng mL−1 with a low detection limit of 0.038 pg mL−1, demonstrating high stability, selectivity, and proactivity. This work not only introduces innovative ideas for the design of photosensitive materials, but also presents novel sensing strategies for detecting various environmental pollutants.

Adaptive Helical Chirality in Supramolecular Microcrystals for Circularly Polarized Lasing.

Chiral organic molecules offer a promising platform for exploring circularly polarized lasing, which, however, faces a great challenge that the spatial separation of molecular chiral and luminescent centers limits chiroptical activity. Here we develop a helically chiral supramolecular system with completely overlapped chiral and luminescent units for realizing high-performance circularly polarized lasing. Adaptive helical chirality is obtained by incorporating chiral agents into organic microcrystals. Benefiting from the efficient coupling of stimulated emission with the adaptive helical chirality, the supramolecular microcrystals enable high-performance circularly polarized lasing emission with dissymmetry factors up to ~ 0.7. This work opens up the way to rational design of chiral organic materials for circularly polarized lasing.

Interlaminar tensile properties of raw and carbon fiber‐wrapped additively manufactured polyetherimide

AbstractHigh‐performance engineering thermoplastics are important emerging materials, particularly when processed using additive manufacturing technologies. One of the most important among these is polyetherimide, also known as PEI or ULTEM. Using the fused filament fabrication (FFF) additive manufacturing (AM) process to form this material is a good option, but it is difficult to control the properties in some cases due to the very high processing temperature compared with most engineering thermoplastics. One way to “even‐out” the properties is to wrap the specimens in continuous glass or carbon fibers embedded in a thermosetting matrix, as this allows strategic placement and orientation of reinforcement. This also complements the natural structure of the FFF‐manufactured materials, helping to minimize the amount of additional weight that needs to be added to a part. To further knowledge in this area, the present study explored and compared the interlaminar tensile strength of FFF‐processed PEI/ULTEM 9085 specimens and compared them with ones wrapped in carbon fibers with a 2‐part resin matrix. Experiments were performed in accordance with the guidelines given in the ASTM D6415 standard and replicated five times. Variations were introduced in thickness of the specimen and raster angle during the manufacturing process to identify the significant impact of the failure. The results show a fall in interlaminar tensile strength with increasing specimen thickness and a very large effect from natural printing defects in the samples. The carbon fiber wrap decreased the ILTS but made the results far more consistent between experimental runs. This study provides a good, replicated dataset on the performance of raw and fiber‐wrapped FFF‐processed ULTEM 9085 and gives insights into the structural behavior of the material that will be useful for use in design decisions and material selection.Highlights Polyetherimide, also known as PEI/ULTEM, is a high‐performance engineering thermoplastic. Explored the interlaminar tensile properties (ILTS) of this material using ASTM D6415. Raster angle, thickness, and use of fiber wrap were experimental parameters. Fiber wrap was found to have little effect on strength but made results more consistent. Results are useful for material selection and design decisions using PEI.

Soft Actuators and Actuation: Design, Synthesis, and Applications.

Soft actuators are one of the most promising technological advancements with potential solutions to diverse fields' day-to-day challenges. Soft actuators derived from hydrogel materials possess unique features such as flexibility, responsiveness to stimuli, and intricate deformations, making them ideal for soft robotics, artificial muscles, and biomedical applications. This review provides an overview of material composition and design techniques for hydrogel actuators, exploring 3D printing, photopolymerization, cross-linking, and microfabrication methods for improved actuation. It examines applications of hydrogel actuators in biomedical, soft robotics, bioinspired systems, microfluidics, lab-on-a-chip devices, and environmental, and energy systems. Finally, it discusses challenges, opportunities, advancements, and regulatory aspects related to hydrogel actuators.

Multifunctional Polymer Composites for Automatable Induction Heating with Subsequent Temperature Verification

Manipulating ferromagnetic particles using an alternating current (AC) magnetic field is a versatile method for quick, local, and on‐demand heat generation. These particles can be incorporated into various matrices as heating elements. Their heat release can be controlled by adjusting process or material parameters. Herein, a proof‐of‐concept for a flexible polymer composite with customizable magnetically triggered heat release due to prior object identification via fluorescence readout is presented. The maximum temperature resulting from this process can be determined through a second fluorescence readout ex post. This novel combination of functionalities results from the synergistic interaction of inductively heatable magnetic supraparticles (SPs) and luminescent communicating SPs in one polydimethylsiloxane composite. The surface of the composite can be heated to the maximum temperatures of choice in a range between 125 and 200 °C within 2 s. Heat release and temperature verification provide spatial resolution of millimeters. The identification signature and the working range of the temperature indication functionality of the composite are customizable by exploiting its modular material design. The temperature indication functionality of the composite offers spatial resolution and ex‐post readout at any point of interest, making it a versatile alternative to established optical thermometry methods.

One-Step Preparation Method and Rapid Detection Implementation Scheme for Simple Magnetic Tagging Materials

With the widespread application of tagging materials, existing chemical tagging materials exhibit limitations in stability and detection under field conditions. This study introduces a novel magnetic detection scheme. Hydrophilic material-modified Fe3O4 nanoparticles (COOH-PEG@Fe3O4 NPs) were synthesized using the co-precipitation technique. The content of Fe3O4 nanoparticles in the magnetic tagging liquid can reach up to 10 wt% and remain stable in an aqueous phase system for seven days. This research details the preparation process, the characterization methods (IR, 1HNMR, EDX, XRD, SEM, TEM, VSM, DLS), and the performance effects of the materials in magnetic tagging. Experimental results indicate that COOH-PEG@Fe3O4 NPs exhibit high remanence intensity (Br = 1.75 emu/g) and considerable stability, making it possible to quickly detect tagged liquids in the field using portable flux meters and optical pump magnetometers. This study provides new insights into the design and application of magnetic tagging materials, making it particularly suitable for long-term tagging and convenient detection in field scenarios.

Material design modelling for optimisation of lithium battery fast charging

Material design modelling for optimisation of lithium battery fast charging

Strategy for the Preparation of ZnS/ZnO Composites Derived from Metal-Organic Frameworks toward Lithium Storage.

The synergistic effect between multicomponent electrode materials often makes them have better lithium storage performance than single-component electrode materials. Therefore, to enhance surface reaction kinetics and encourage electron transfer, using multicomponent anode materials is a useful tactic for achieving high lithium-ion battery performance. In this article, ZnS/ZnO composites were synthesized by solvothermal sulfidation and calcination, with the utilization of metal-organic frameworks acting as sacrificial templates. From the point of material design, both ZnS and ZnO have high theoretical specific capacities, and the synergistic effect of ZnS and ZnO can promote charge transport. From the perspective of electrode engineering, the loose porous carbon skeleton that results from the calcination of metal-organic frameworks can enhance composite material conductivity as well as full electrolyte penetration and the area of contact between the electrolyte and active material, all of which are beneficial to enhancing lithium storage performance. As expected, ZnS/ZnO anode materials displayed remarkably high specific capacities and outstanding performance at different rates. Combining material design and electrode engineering, this paper provides another idea for preparing anode materials with excellent lithium storage properties.

High Glass Transition Temperature Fluorinated Polymers Based on Transfer Learning with Small Experimental Data.

Machine learning can be used to predict the properties of polymers and explore vast chemical spaces. However, the limited number of available experimental datasets hinders the enhancement of the predictive performance of a model. This study proposes a machine learning approach that leverages transfer learning and ensemble modeling to efficiently predict the glass transition temperature (Tg) of fluorinated polymers and guide the design of high Tg copolymers. Initially, the quantum machine 9 (QM9) dataset is employed for model pretraining, thus providing robust molecular representations for the subsequent fine-tuning of a specialized copolymer dataset. Ensemble modeling is used to further enhance prediction robustness and reliability, effectively addressing the problems owing to the limited and unevenly distributed nature of the copolymer dataset. Finally, a fine-tuned ensemble model is used to navigate a vast chemical space comprising 61 monomers and identify promising candidates for high Tg fluorinated polymers. The model predicts 247 entries capable of achieving a Tg over 390 K, of which 14 are experimentally validated. This study demonstrates the potential of machine learning in material design and discovery, highlighting the effectiveness of transfer learning and ensemble modeling strategies for overcoming the challenges posed by small datasets in complex copolymer systems.