Structure Properties Of Materials Research Articles

Comparative Study on Complete Characterisation of Elastic–Ductile Compressive Behaviour of Aged and New Norway Spruce Timber

ABSTRACT Material properties of historical timber structures may change over time due to decay, change of chemical composition of material, biological agents, climatic conditions, etc. Adequate bending performance requires stiffness and strength both in tension and compression, as well as sufficient ductility in compression. While the focus of most research is on the former quantities, the latter one is generally disregarded. This study gives a comparative analysis on complete characterization of compressive behaviour of recent and 60-years-old aged spruce timber (Picea abies). Parallel-to-grain compressive tests on small-sized specimens were conducted to obtain stress – strain diagrams and to determine failure modes. All material properties of stiffness, strength, and ductility were calculated for each specimen. It was concluded that elastic stiffness, elastic limit stress, and compression strength are virtually invariable after sixty years of service while the ductility decreased and the post-peak behaviour became more brittle. It is also found that end-rolling failure mode can yield the same elastic and stiffness properties as the standard kinkband failure. Climatic changes increase the risk of material deterioration prompting for more thorough monitoring and study of historical timber structures.

Ultrasonic treatment duration: A nuanced parameter in synthesis affecting structural properties and ORR performance of KOH-activated carbon

In this study, we investigate the effects of the duration of ultrasonic treatment during the impregnation process of a carbon precursor with an aqueous alkaline solution on the structural and electrochemical properties of KOH-activated carbon materials. Our findings using polyacrylonitrile (PAN)-derived carbon materials reveal that extended ultrasonic treatment leads to a more consistent distribution of the activating agent, promoting more uniform surface activation. This leads to notable shifts in the material's structure and surface chemistry, thereby influencing its functionality as an electrode material in supercapacitors and its electrocatalytic activity in the oxygen reduction reaction (ORR). Our results indicate a 6 % difference in the specific surface area and an 8 wt% rise in oxygen content when comparing samples without ultrasonic treatment to those treated for 10 min. Moreover, the specific capacitance increases from 133.9 to 163.5 F g−1, and the ORR activity ascends from 1.88 to 2.23 mA cm−2. This research highlights the potential of ultrasonic treatment duration as a variable to fine-tune the structure and properties of porous carbon materials, emphasizing its scientific and technological significance in the production of stable porous carbon materials.

Modification Strategies and Challenges of High‐Performance Lithium‐Rich Manganese‐Based Cathode Materials

Lithium‐rich manganese‐based (LRM) cathode materials have recently gained increasing attention for their remarkable reversible capacity of up to 378 mAh g−1. However, the development of these materials is hindered by several challenges, including oxygen deficiency, migration of transition metal ions, and structural changes from lamellar to spinel phases. As a result, these limitations result in a low initial Coulomb efficiency, capacity/voltage decay, and inadequate cycle life. To address these issues, the modification of layered lithium‐rich materials proves to be an effective approach. In this review, the structure and electrochemical properties of layered LRM materials are introduced and various systematic modification strategies are discussed. Herein, the current state and future prospects of several strategies such as doping, surface coating, and structure control are delved into. Furthermore, development ideas for achieving high‐capacity and long‐cycle‐layered LRM cathode materials are presented.

Polyacrylonitrile-sodium lignosulfonate -derived nitrogen-doped three-dimensional hierarchical porous carbon for supercapacitors

Modulation of pore structure and heteroatom doping are very important strategies to improve the electrochemical properties of carbon electrode materials. This report investigates the use of biomass-derived nitrogen-doped porous carbon materials to address the challenge of the specific capacitance and energy density in supercapacitors. Nitrogen-doped three-dimensional hierarchical porous carbon materials were prepared using a polyacrylonitrile/sodium lignosulfonate composite monolith as a precursor by thermally induced phase separation and subsequent carbonization/activation. This method precisely controls the structure and surface properties of porous carbon materials by regulating the structure of the precursor and situ doping of nitrogen, which is a valuable strategy for the controllable regulation of the pore structure for nitrogen-doped porous carbon materials. The resulting carbon material displayed excellent capacitance performance, exhibiting a high specific capacitance of 325.7F g -1 at a current density of 0.5 A/g, maintaining initial capacitance retention of 90.1 % at a current density of 5 A/g after 10,000 cycles. When investigated for practical applications, the assembled supercapacitor device had a higher energy density (9.88 W h kg- 1), which is higher than commercial carbon-based supercapacitors.

Organoboron flank-substituted donor-acceptor polymer anode with ultra-long cycling stability for lithium ion batteries.

The tunable structure and other properties of organic materials suggest that they can potentially solve the shortcomings of traditional anodes such as graphite. We successfully introduced an organoboron unit into the thiophene-based polymer PBT-2 to construct a donor-acceptor polymer anode. The charge delocalization and LUMO energy level resulting from the unique structure of this material enabled good redox activity and a very stable electrochemical performance in electrochemical tests, with a reversible capacity of 262 mA h g-1 at 0.5 A g-1 and >10 000 cycles at 1 A g-1 with a decay of 0.056‰ per cycle. Accordingly, targeted structural design to overcome the shortcomings of active units such as thiophene can effectively regulate their electrochemical performance, providing a solution for the development of high-performance anode materials for use in lithium ion batteries.

A Review: Principles and Applications of High-Pressure In Situ Time-Resolved Transient Absorption Spectroscopy

Time-resolved transient absorption (TA) spectroscopy measurement technology provides detailed information into the ultrafast dynamics by tracking the transitions and deactivation processes of the excited-state carriers, which holds vast potential for investigating processes related to the luminescence and nonradiative recombination of materials. Pressure is considered a potent tool for tuning the carrier dynamic behaviors. The combination of high-pressure experimental technology and time-resolved TA spectroscopy measurement technology enables researchers to reveal the inherent relation between the structure and optical properties of materials, which is crucial for optimizing material performance and applications in the field of optoelectronics. In this review, the principles and the theoretical foundations of high-pressure time-resolved TA spectroscopy measurement technology will be introduced, and the research advancements in ultrafast dynamics processes of materials under high pressure will be summarized and discussed. In addition, we will expound on the future prospects of time-resolved TA spectroscopy measurement technology to detect the ultrafast dynamic behaviors of materials and complexes under the coregulation of temperature and pressure.

Structure-directing synthesis of porous CuO–SiO2 nanocomposites using carbon nitride

Structure-directing synthesis with carbon nitride as a structure-directing agent and polyhedral oligomeric silsesquioxane as a SiO2 source constructed porous CuO–SiO2 nanocomposites, which had a high specific surface area and fluffy structure.

Characteristics and performance of layered two-dimensional materials under doping engineering.

In recent years, doping engineering, which is widely studied in theoretical and experimental research, is an effective means to regulate the crystal structure and physical properties of two-dimensional materials and expand their application potential. Based on different types of element dopings, different 2D materials show different properties and applications. In this paper, the characteristics and performance of rich layered 2D materials under different types of doped elements are comprehensively reviewed. Firstly, 2D materials are classified according to their crystal structures. Secondly, conventional experimental methods of charge doping and heterogeneous atom substitution doping are summarized. Finally, on the basis of various theoretical research results, the properties of several typical 2D material representatives under charge doping and different kinds of atom substitution doping as well as the inspiration and expansion of doping systems for the development of related fields are discussed. Through this review, researchers can fully understand and grasp the regulation rules of different doping engineering on the properties of layered 2D materials with different crystal structures. It provides theoretical guidance for further improving and optimizing the physical properties of 2D materials, improving and enriching the relevant experimental research and device application development.

Development of a coarse-grained molecular dynamics model for poly(dimethyl-co-diphenyl)siloxane.

Polydimethylsiloxane is an important polymeric material with a wide range of applications. However, environmental effects like low temperature can induce crystallization in this material with resulting changes in its structural and dynamic properties. The incorporation of phenyl-siloxane components, e.g., as in a poly(dimethyl-co-diphenyl)siloxane random copolymer, is known to suppress such crystallization. Molecular dynamics (MD) simulations can be a powerful tool to understand such effects in atomistic detail. Unfortunately, all-atomistic molecular dynamics (AAMD) is limited in both spatial dimensions and simulation times it can probe. To overcome such constraints and to extend to more useful length- and time-scales, we systematically develop a coarse-grained molecular dynamics (CGMD) model for the poly(dimethyl-co-diphenyl)siloxane system with bonded and non-bonded interactions determined from all-atomistic simulations by the iterative Boltzmann inversion (IBI) method. Additionally, we propose a lever rule that can be useful to generate non-bonded potentials for such systems without reference to the all-atomistic ground truth. Our model captures the structural and dynamic properties of the copolymer material with quantitative accuracy and is useful to study long-time dynamics of highly-entangled systems, sequence-dependent properties, phase behaviour, etc.

Flexible electrochemical energy storage devices and related applications: recent progress and challenges.

Given the escalating demand for wearable electronics, there is an urgent need to explore cost-effective and environmentally friendly flexible energy storage devices with exceptional electrochemical properties. However, the existing types of flexible energy storage devices encounter challenges in effectively integrating mechanical and electrochemical performances. This review is intended to provide strategies for the design of components in flexible energy storage devices (electrode materials, gel electrolytes, and separators) with the aim of developing energy storage systems with excellent performance and deformability. Firstly, a concise overview is provided on the structural characteristics and properties of carbon-based materials and conductive polymer materials utilized in flexible energy storage devices. Secondly, the fabrication process and strategies for optimizing their structures are summarized. Subsequently, a comprehensive review is presented regarding the applications of carbon-based materials and conductive polymer materials in various fields of flexible energy storage, such as supercapacitors, lithium-ion batteries, and zinc-ion batteries. Finally, the challenges and future directions for next-generation flexible energy storage systems are proposed.

Surface disinfection change the mechanical, structural and biological properties of flexible materials used for additive manufacturing of medical devices

Additive manufacturing (AM) is a versatile technology with potential applications in healthcare and medical instruments, where surface disinfection or sterilization is essential. This study comprehensively the effect of commonly used cost-effective disinfectants, ethanol (70 V/V%) and chlorine solution on the mechanical and thermal properties of flexible 3D printed materials. The following materials were tested before and after a 5-cycle surface disinfection: Flexfill TPE 90A, Phyton Flex (TPU) for material extrusion, Flexible (resin), Elastic 50A (resin) for vat photopolymerization and Flexa Black (TPU) material for powder bed fusion technology. Mechanical tests included tensile, compression, Charpy impact, flex resistance and stress relaxation tests, as well as Shore A hardness and volume measurements. The structure was analyzed using scanning electron microscopy (SEM)and Raman spectroscopy. The cytotoxicity was assessed using a A549 cell viability assay. The results show that after disinfection, significant changes occurred mainly in the tensile and Shore A properties, such as the tensile strength of the disinfected Flexible (resin) materials was 3.44 MPa ± 0.51 MPa (ethanol) and 2.62 MPa ± 0.31 MPa compared to the native 2.02 MPa ± 0.24 MPa. Interestingly, the applied surface disinfectants can negatively affect biocompatibility. Medical devices have been designed and fabricated based on the findings. Our findings can serve as a guide to the potential applications of commonly used 3D printed flexible materials in the biomedical field.

Development of low-cost, compact chiroptical imaging systems.

Circular dichroism spectroscopy is a key probe of the structural and optical properties of chiral materials, however, commercial circular dichroism spectrometers are large, prohibitively expensive and rarely offer environmental control of the sample under test. Using Fresnel rhombs as inexpensive broadband quarter-wave plates, we demonstrate two novel, low-cost (<£2000) and portable imaging systems controlled by our own bespoke open-source control software which are capable of spatially mapping the circular dichroism of chiral solid state films. By coupling these imaging systems with a temperature controlled stage, we show that we can rapidly identify the thermal processing conditions required to maximise circular dichroism in chiral solid state films by measuring circular dichroism in situ during thermal annealing of a sample under test. The accuracy and spatial resolution of these circular dichroism imagers are cross-compared against our previous studies using an existing circular dichroism imaging system at the Diamond Light Source and are shown to be in good agreement, with a sensitivity down to 250 mdeg and a spatial resolution of 100 μm.

Ab initio study of the structural, electronic, and optical properties of MgTiO3 perovskite materials doped with N and P

This study investigates the electronic, optical, and structural properties of MgTiO3 perovskite materials, whether pure or doped with elements such as nitrogen (N) and phosphorus (P). The investigation utilizes density functional theory (DFT) with the GGA-mBJ approximation as implemented in the Wien2k code. The results show that the band gap energy of doped MgTiO3 is significantly lower than that of pure MgTiO3, which has a band gap of 2.933 eV, at oxygen sites with Y (N, and P). In particular, with N and P, the band gaps drop to 1.74 and 0.65 eV moreover, the Fermi energy (Ef) level shifts towards the valence band (VB) in a p-type semiconductor (SC). Further, we have analyzed the optical characteristics of these systems, including their dielectric function (ε1 and ε2), optical conductivity (σ), absorption coefficient (α), and refractive index (n). Furthermore, doping with N and P increases absorption in the visible spectrum, which raises the photocatalytic activity in the presence of light because the doped materials’ valence and conduction bands transition more readily, producing hydrogen. The discoveries above suggest that these materials possess a broad spectrum of applications, encompassing the creation of optoelectronic apparatus.

Recent advances in tungsten oxide-based chromogenic materials: photochromism, electrochromism, and gasochromism.

As n-type and wide-bandgap semiconductor materials which are widely found in nature, tungsten oxides (WOx) have attracted extensive attention because of their rich phase structures and unique sub-stoichiometric properties. Tungsten oxides have a good chromogenic response to optical, electrical, and gaseous stimuli, in which their phase changes with the change of temperature and ionic embeddedness, accompanied by significant changes in their optical properties. In addition, due to the presence of oxygen defects, the conductivity and adsorption capacity of tungsten oxides for surface substances are enhanced. These properties endow tungsten oxides with promising application potential in the optical and electronic device areas. This paper reviews the structural and optoelectrical properties of tungsten oxide-based chromogenic materials. Then we focus on the working mechanisms, performance indexes, and preparation methods of tungsten oxides in the field of intelligent chromogenic technology, including photochromism, electrochromism, and gasochromism of tungsten oxide-based chromogenic materials. Finally, a conclusion and outlook are provided, which may help to further advance the application of tungsten oxides in the field of smart chromogenic changes.

Multipodal Au-C grafting of calix[4]arene molecules on gold nanorods.

The interface robustness and spatial arrangement of functional molecules on metallic nanomaterials play a key part in the potential applications of functional nano-objects. The design of mechanically stable and electronically coupled attachments with the underlying metal is essential to bring specific desirable properties to the resulting hybrid materials. In this context, rigid multipodal platforms constitute a unique opportunity for the controllable grafting of functionality. Herein, we provide for the first time an in-depth description of the interface between gold nanorods and a chemically-grafted multipodal platform based on diazonium salts. Thanks to Raman and X-ray photoelectron spectroscopies and theoretical modeling, we deliver insights on the structural and electronic properties of the hybrid material. More importantly, it allows for the accurate assignment of Raman bands. The combination of experimental and theoretical results establishes the formation of four carbon-gold anchors for the calix[4]arene macrocycle leading to the exceptional stability of the functionalized nano-objects. Our results lay the foundations for the future design of robust and versatile platforms.

ProtAgents: protein discovery via large language model multi-agent collaborations combining physics and machine learning.

Designing de novo proteins beyond those found in nature holds significant promise for advancements in both scientific and engineering applications. Current methodologies for protein design often rely on AI-based models, such as surrogate models that address end-to-end problems by linking protein structure to material properties or vice versa. However, these models frequently focus on specific material objectives or structural properties, limiting their flexibility when incorporating out-of-domain knowledge into the design process or comprehensive data analysis is required. In this study, we introduce ProtAgents, a platform for de novo protein design based on Large Language Models (LLMs), where multiple AI agents with distinct capabilities collaboratively address complex tasks within a dynamic environment. The versatility in agent development allows for expertise in diverse domains, including knowledge retrieval, protein structure analysis, physics-based simulations, and results analysis. The dynamic collaboration between agents, empowered by LLMs, provides a versatile approach to tackling protein design and analysis problems, as demonstrated through diverse examples in this study. The problems of interest encompass designing new proteins, analyzing protein structures and obtaining new first-principles data - natural vibrational frequencies - via physics simulations. The concerted effort of the system allows for powerful automated and synergistic design of de novo proteins with targeted mechanical properties. The flexibility in designing the agents, on one hand, and their capacity in autonomous collaboration through the dynamic LLM-based multi-agent environment on the other hand, unleashes great potentials of LLMs in addressing multi-objective materials problems and opens up new avenues for autonomous materials discovery and design.

Анализ основных направлений снижения интенсивности массовых потоков рабочего тела через неплотности рабочей камеры поршневой длинноходовой тихоходной компрессорной ступени

The working processes and integral characteristics of piston long-stroke low-speed compressor stages are considered. Well-known technologies for increasing the feed rate are considered as objects of comparison: selection of the main dimensions and parameters of the stage; changing the size and design of valves, using elastomeric structural materials; change in the design of the cylinder-piston seal; changing the layout of the suction valve in the working chamber. Indicator efficiency, supply coefficient and tightness coefficient, as well as discharge temperature are considered as integral indicators. The following independent parameters are considered: parameters of the state of the working fluid at suction, discharge pressure, main dimensions and parameters of the stage, distance from the suction valve to the top dead center, seat diameters of the suction and discharge valves, as well as physical and mechanical properties of structural materials. A comparative analysis of the efficiency of the working process of the stage under consideration is carried out using various technologies for reducing the intensity of mass transfer through leaks in the working chamber of a low-speed, long-stroke piston stage. An assessment is made of the achievable value of the feed coefficient with the combined use of various technologies. The features of the working processes of the object under consideration and the relationship between the intensity of mass flows of working gas through leaks in the working chamber of the stage and the technologies used have been studied. The presented results of the theoretical analysis reflect the nature of the change in the integral characteristics of the stage depending on the technologies used to reduce the intensity of mass transfer through leaks in the working chamber of the stage under consideration.

Influence of ZnO on Antibacterial Properties of Portland Cement

This research project focuses on evaluating the antimicrobial properties of a composite material composed of Portland Cement and Zinc Oxide (ZnO). The study assesses the antibacterial activity of this composite by using Escherichia coli (E. coli) as the test microorganism. Bacterial growth assessment is carried out through the Total Plate Count (TPC) method. The investigation involved varying the concentration of ZnO within the Portland Cement composite, specifically at levels of 0%, 1%, 3%, and 5%. The study primarily centers on generating reactive oxygen species (ROS) by ZnO, and this evaluation was conducted under both UV light exposure and without it. This dual approach allows for a comprehensive examination of ROS activity. Furthermore, the research project involves material characterization using X-ray Diffraction (XRD) to determine the nanoparticle size of ZnO and identify the crystal structures present within the composite material. Additionally, morphological analysis is performed using Scanning Electron Microscopy (SEM) to visualize the structural properties of ZnO embedded within the Portland Cement. SEM analysis is conducted at various magnifications, including 1000x, 2500x, 5000x, and 10,000x, to provide a detailed view of the ZnO's structural properties. In summary, this research project explores the antimicrobial potential of a composite material incorporating Portland Cement and ZnO, focusing on ROS generation and the composite material's structural properties. The findings will contribute to our understanding of the material's suitability for applications in antimicrobial environments.

Influence of ZnO on Antibacterial Properties of Portland Cement

This research project focuses on evaluating the antimicrobial properties of a composite material composed of Portland Cement and Zinc Oxide (ZnO). The study assesses the antibacterial activity of this composite by using Escherichia coli (E. coli) as the test microorganism. Bacterial growth assessment is carried out through the Total Plate Count (TPC) method. The investigation involved varying the concentration of ZnO within the Portland Cement composite, specifically at levels of 0%, 1%, 3%, and 5%. The study primarily centers on generating reactive oxygen species (ROS) by ZnO, and this evaluation was conducted under both UV light exposure and without it. This dual approach allows for a comprehensive examination of ROS activity. Furthermore, the research project involves material characterization using X-ray Diffraction (XRD) to determine the nanoparticle size of ZnO and identify the crystal structures present within the composite material. Additionally, morphological analysis is performed using Scanning Electron Microscopy (SEM) to visualize the structural properties of ZnO embedded within the Portland Cement. SEM analysis is conducted at various magnifications, including 1000x, 2500x, 5000x, and 10,000x, to provide a detailed view of the ZnO's structural properties. In summary, this research project explores the antimicrobial potential of a composite material incorporating Portland Cement and ZnO, focusing on ROS generation and the composite material's structural properties. The findings will contribute to our understanding of the material's suitability for applications in antimicrobial environments.

Heteroatom-doped and graphitization-enhanced lignin-derived hierarchically porous carbon via facile assembly of lignin-Fe coordination for high-voltage symmetric supercapacitors

Lignin-derived carbon materials are widely used as electrode materials for supercapacitors. However, the electrochemical performance of these materials is limited by the surface chemistry and pore structure characteristics. Herein, a novel and sustainable strategy was proposed to prepare heteroatom-doped lignin-derived carbon material (Fe-NLC) with well-developed pore size distributions and enhanced graphitization structure via a facile lignin-Fe coordination method followed by carbonization. During carbonization, Fe3+ in lignin-metal complexes evolve into nanoparticles, which act as templates to introduce porous structures in carbon materials. Also, the lignin-Fe coordination structure endows the material with a higher graphitization during carbonization, thereby improving the structural properties of the carbon materials. Due to the removal of Fe3O4 template, the obtained Fe-NLC possessed reasonable pore distribution and nitrigen/oxygen (N/O) functional groups, which can improve the wettability of materials and introduce pseudocapacitance. Accordingly, Fe-NLC possesses a notable specific capacitance of 264 F/g at 0.5 A/g. Furthermore, a symmetric supercapacitor Fe-NLC//Fe-NLC with a high voltage window (1.8 V) was constructed. The symmetric supercapacitor exhibits a maximum energy density of 15.97 Wh/kg at 450 W/kg, demonstrating well application prospects. This paper proposes a novel approach for preparing carbon materials via lignin-metal coordination to provide an alternative way to explore sustainable and low-cost energy storage materials.