Structure Properties Of Materials Research Articles

High-capacity and high-stability capacitive desalination with dual redox-active MnCo2S4/g-C3N4 heterojunction electrode

Capacitive deionization (CDI) utilizing dual redox-active electrodes has shown significant promise in desalinating low-concentration brackish waters, which is crucial for addressing global freshwater shortages. However, improvements in salt adsorption capacity and long-term operational stability are still required. In this study, we introduce, for the first time, a binary metal sulfide MnCo2S4/g-C3N4 (MCS-CN) heterojunction as a CDI electrode. The innovative integration of dual redox-active centers and heterojunction structures in the MCS-CN composite electrodes underscores their potential for achieving both high capacity and stability in capacitive desalination applications. The microscopic morphology, crystal structure, pore structure, and surface valence properties of the MCS-CN heterojunction composite materials were extensively characterized using various analytical techniques. In-situ X-ray diffraction, refined ex-situ X-ray photoelectron spectroscopy, three-electrode electrochemical analysis, and theoretical calculations were employed to elucidate the electrosorption and desorption mechanisms of sodium ions with the MCS-CN electrodes and to clarify the enhanced desalination performance of the binary metal sulfide-based heterojunction structure. As a result, the optimal MCS-CN-40 electrode exhibited the highest salt removal capacity of 71.64 mg g−1 and maintained stable desalination performance over 100 cycles in a 500 mg L−1 NaCl solution. This innovative approach provides a noval perspective for developing heterojunction electrodes with high redox activity and efficient desalination performance.

Nanozyme Decorated Metal-Organic Framework Nanosheet for Enhanced Photodynamic Therapy Against Hypoxic Tumor.

Photodynamic therapy (PDT) has attracted increasing attention in the clinical treatment of epidermal and luminal tumors. However, the PDT efficacy in practice is severely impeded by tumor hypoxia and the adverse factors associated with hydrophobic photosensitizers (PSs), including low delivery capacity, poor photoactivity and limited ROS diffusion. In this study, Pt nanozymes decorated two-dimensional (2D) porphyrin metal-organic framework (MOF) nanosheets (PMOF@HA) were fabricated and investigated to conquer the obstacles of PDT against hypoxic tumors. PMOF@HA was synthesized by the coordination of transition metal iron (Zr4+) and PS (TCPP), in situ generation of Pt nanozyme and surface modification with hyaluronic acid (HA). The abilities of hypoxic relief and ROS generation were evaluated by detecting the changes of O2 and 1O2 concentration. The cellular uptake was investigated using flow cytometry and confocal laser scanning microscopy. The SMMC-7721 cells and the subcutaneous tumor-bearing mice were used to demonstrate the PDT efficacy of PMOF@HA in vitro and in vivo, respectively. Benefiting from the 2D structure and inherent properties of MOF materials, the prepared PMOF@HA could not only serve as nano-PS with high PS loading but also ensure the rational distance between PS molecules to avoid aggregation-induced quenching, enhance the photosensitive activity and promote the rapid diffusion of generated radical oxide species (ROS). Meanwhile, Pt nanozymes with catalase-like activity effectively catalyzed intratumoral overproduced H2O2 into O2 to alleviate tumor hypoxia. Additionally, PMOF@HA, with the help of externally coated HA, significantly improved the stability and increased the cell uptake by CD44 overexpressed tumor cells to strengthen O2 self-supply and PDT efficacy. This study provided a new strategy of integrating 2D porphyrin MOF nanosheets with nanozymes to conquer the obstacles of PDT against hypoxic tumors.

Engineered moiré photonic and phononic superlattices.

Recent discoveries of Mott insulating and unconventional superconducting states in twisted bilayer graphene with moiré superlattices have not only reshaped the landscape of 'twistronics' but also sparked the rapidly growing fields of moiré photonic and phononic structures. These innovative moiré structures have opened new routes of exploration for classical wave physics, leading to intriguing phenomena and robust control of electromagnetic and mechanical waves. Drawing inspiration from the success of twisted bilayer graphene, this Perspective describes an overarching framework of the emerging moiré photonic and phononic structures that promise novel classical wave devices. We begin with the fundamentals of moiré superlattices, before highlighting recent studies that exploit twist angle and interlayer coupling as new ingredients with which to engineer and tailor the band structures and effective material properties of photonic and phononic structures. Finally, we discuss the future directions and prospects of this emerging area in materials science and wave physics.

GaN Nano Air Channel Diodes: Enabling High Rectification Ratio and Neutron Robust Radiation Operation.

Nano air channel transistors (NACTs) provide numerous advantages over traditional silicon devices, including faster switching speeds, higher operating frequencies, and enhanced radiation hardness attributable to the ballistic transport of electrons. In the development of field-emission-based integrated circuits, low-power consumption rectifying nano air channel diodes (NACDs) play a crucial role. However, achieving rectification characteristics in NACDs is challenging due to their structural and material symmetry. This paper proposes a vertical GaN NACD with a consistent nano air channel fabricated using IC-compatible processes. The GaN NACD exhibits an exceptionally low turn-on voltage of 0.3 V while delivering a high output current of 5.02 mA at 3 V. Notably, it demonstrates a high rectification ratio of up to 2.2 × 105, attributing to significant work function disparities within the GaN-Au structure, coupled with the reduction of Au surface roughness to minimize reverse current. Furthermore, the junction-free structure and superior material properties of GaN enable the NACD to be suitable for use in radiation-rich environments. With its potential as a fundamental component of ultrafast and ultrahigh-frequency integrated circuits, this intriguing and cost-effective rectifying diode is anticipated to garner widespread interest within the electronics community.

Electrochemical sodium storage properties in monolayer VOPO4: A density functional theory prediction

The unique structural properties of two-dimensional materials make them promising for energy storage applications. This work theoretically predicts for the first time that Monolayer VOPO4 (MNL VOPO4), exfoliated from the delithiated phase of tetragonal LiVOPO4, is stable at room temperature, exhibiting excellent thermodynamic and kinetic stability, thus making it a promising high-capacity anode material for sodium-ion batteries (SIBs). Compared to bulk VOPO4, the monolayer structure significantly reduces the sodium ion migration energy barrier from 1.006 to 0.0795 eV, thereby markedly enhancing sodium ion migration kinetics. MNL VOPO4 can adsorb up to 32 sodium ions, corresponding to a theoretical capacity of 634.88 mA h g−1 and an energy density of 895.18 Wh kg−1. Furthermore, the excellent structural stability of MNL VOPO4 favors its cycling performance during charge and discharge processes. This work provides theoretical insights for better utilizing and developing multi-atomic phosphate compounds as electrode materials for secondary batteries.

Effects of waste oyster shell replacing fine aggregate on the dynamic mechanical characteristics of concrete

Waste oyster shells (WOS) have the potential to serve as a construction material, offering a sustainable alternative to traditional fine aggregates in the production of WOS concrete. This can play a critical role in reducing environmental issues resulting from the overexploitation of river sand and the haphazard disposal of WOS. Although existing research has predominantly focused on understanding the static mechanical characteristics of concrete when WOS is employed, the dynamic mechanical properties have still received less attention. To understand the impact of WOS as a substitute for fine aggregates on the dynamic mechanical properties of concrete, a series of tests employing Split Hopkinson Pressure Bar (SHPB) were carried out. The findings demonstrate that the peak stress and elastic modulus increase as the WOS substitution ratio (Sr) increases from 0 to 20% but exhibit an exponential decline as Sr increases from 20 to 100%. This response can be explained by the joint effects of the pore-filling effect caused by WOS sand and the increasing air content caused by WOS sand. As Sr increases from 0 to 20%, the pore-filling mechanism becomes predominant as the water absorption rate decreases slightly from 4.31 to 3.83%. However, for Sr increasing from 20 to 100%, the negative influence of the air content becomes the primary contributing factor, where the water absorption rate increases from 3.83 to 14.68%. Furthermore, under the same impact pressure, the concrete with Sr = 20% absorbed the most energy, providing the best dynamic mechanical performance. These findings highlight the potential use of WOS in concrete for improving its dynamic characteristics, promoting both sustainable construction and enhancing the material properties in impact-resistant structures.

Methodology and Monitoring of the Strengthening and Upgrading of a Four-Story Building with an Open Ground Floor in a Seismic Region

Many buildings around the world fail to meet current earthquake resistance requirements and have significant potential to be a risk to human life and property. Therefore, a seismic upgrade of such buildings is quite necessary. Over the past decades, hundreds of buildings have been strengthened and upgraded to improve their seismic resistance, and thousands more are planned for years to come. In Israel, this was followed by National Outline Plan No. 38, which provides a basis for retrofitting and adding new areas to existing buildings. It should be noted that adding new floors to existing buildings increases seismic forces. Moreover, structure material properties change over a building’s lifetime, which should be also considered for strengthening. The proposed research investigates and validates the existing practice for strengthening and upgrading buildings in seismic regions and suggests ways of improving their efficiency. Experiments and numerical analysis were performed on a real existing residential building that requires strengthening and upgrading. A corresponding methodology was proposed for monitoring the strengthening and upgrading processes, including selecting measurement devices and their real use. Using sensors with the highest sensitivity enabled measurements of micro-vibrations and investigations of the recorded signal to obtain the building’s natural vibration frequencies. Experimental measurements allowed us to distinguish different frequencies of the building at all strengthening and upgrading stages. The measured dynamic parameters of the building allowed a more accurate calculation of seismic forces for all of these stages and consequently made the design more effective. Therefore, we recommended monitoring buildings in each stage of seismic strengthening and upgrading.

Charcoal in Anaerobic Digestion: Part 1—Characterisation of Charcoal

Biochar (BC) is often used as an additive in anaerobic digestion (AD) to increase yield and/or to stabilise the process when the manure content is increased. Unfortunately, BC is rarely described in detail in terms of its raw material sources, production processes, and structural, physical and chemical properties to allow correlation with its effects on AD. It is an open question whether microorganisms from AD can penetrate into different biochar pore types, depending on their wood origin. In this paper, we describe the preparation (temperatures, treatment times, yields) and characterisation shrinkage, density, pore sizes, pore size distribution, specific surface area, ash, volatiles, fixed carbon, elemental composition, polycyclic aromatic hydrocarbons (PAHs), polychlorinated biphenyls (PCBs), benzene, toluene, ethyl-toluene, xylene (BTEX) and volatile halogenated hydrocarbons (VHH) of BC cubes of Scots pine (Pinus sylvestris) and common beech (Fagus sylvatica) powder made from this BC in addition to commercial charcoal powder. The pore size distribution determined by mercury porosimetry differs from that determined by 3D-reflected light microscopy. After incubating BC cubes in AD, the cubes were mechanically cleaned and cut into two pieces. Microorganisms were detected inside the cubes by fluorescence microscopy. Particle size and wood source determine the influence of BC on AD.

Wells‐Dawson Polyoxometalate Modified Lignin Derived High Surface Area Activated Carbon Electrode Materials for Energy Storage Application

AbstractSupercapacitors have emerged as a potential technology in the search for energy storage solutions, delivering astounding performance, environmental sustainability, safety, and economic feasibility. Biomass‐derived activated carbon electrodes have received much interest in this area because of their inherent mechanical stability and eco‐friendliness. While Wells‐Dawson POMs exhibit excellent redox properties for electrochemical performance, however, their solubility nature leads to poor conductivity. Biomass‐derived activated carbon was employed as a solid support material to address this issue, which offers high surface area and cost‐effectiveness. This work explores the synthesis of new nanofabricated electrodes by adding vanadium‐substituted Wells‐Dawson polyoxometalates (P2VW17) to activated carbon derived from lignin (LDAC). In depth, we investigated these novel nanohybrid material's structural properties and electrochemical performance. Furthermore, electrochemical testing was performed for 20 wt % LDAC‐P2VW17 in a 0.25 M H2SO4 electrolyte. The 20 wt % LDAC‐P2VW17 supercapacitor cell has an excellent specific capacitance of 216.48 F g−1, with great energy and power densities of 30.06 Wh kg−1 and 1999.98 W kg−1. Additionally, it has an excellent capacitance retention of 94.4 % over 4000 cycles with 82.6 % columbic efficiency. A test for practical application has been conducted on 20 wt % LDAC‐P2VW17. The first series of LEDs were connected to the workstation and took hold of 30 seconds to discharge. A piezoelectric buzzer was subjected to a trial as part of our testing procedure. Upon integration with our system, the buzzer produced an audible tone that persisted for 140 seconds.

Exploring the efficiency of nitrogenated carbon quantum dots/TiO2 S-scheme heterojunction in the photodegredation of ciprofloxacin in aqueous environments.

In this study, we developed a heterojunction photocatalyst, namely nitrogen-doped carbon quantum dots/titanium dioxide (N-CQDs/TiO2), for the effective and sustainable treatment of ciprofloxacin (CIP) antibiotic in aqueous solution. First, N-CQDs were prepared from a chitosan biopolymer with a green, facile, and effective hydrothermal carbonization technique and then anchored on the TiO2 surface via a hydrothermal process. The morphological, structural, and optical properties of the as-prepared materials were characterized by using advanced analytical techniques. The impacts of the mass percentage of N-CQDs, catalyst and CIP concentration, and pH on photocatalytic CIP degradation were investigated in depth. Comparative analyses were performed to evaluate different processes including adsorption, photolysis, and photocatalysis for the removal of CIP with TiO2 and N-CQDs/TiO2. The results revealed that N-CQDs/TiO2 exhibited the highest CIP removal efficiency of up to 83.91% within 120 min using UVA irradiation under optimized conditions (10 mg/L CIP, 0.4 g/L catalyst, and pH 5). Moreover, the carbon source used in the fabrication of N-CQDs was also considered, and lower removal efficiency was obtained when glucose was used as a carbon source instead of chitosan. This excellent improvement in CIP degradation was attributed to the ideal separation and migration of photogenerated carriers, strong redox capability, and high generation of reactive oxygen species provided by the successful construction of the N-CQDs/TiO2 S-scheme heterojunction. Scavenger experiments indicated that h+ and •OH reactive oxygen species were the predominant factors for CIP elimination in water. Overall, this study presents a green synthesis approach for N-CQDs/TiO2 heterojunction photocatalysts using natural materials, demonstrating potential as a cost-effective and efficient method for pharmaceutical degradation in water treatment applications.

HARDENING BEHAVIOR OF NUCLEAR STRUCTURAL MATERIALS UNDER ION IRRADIATION

The evaluation of irradiation hardening and embrittlement is critically important for the development of next generation nuclear structural materials tolerant to neutron irradiation. This review summarizes research progress on experimental observations aimed at elucidating the mechanisms of radiation induced hardening in ion irradiated materials, focusing on the correlation between irradiation effects and mechanical property changes. We present the basic information for the application of ion irradiation and nanoindentation techniques to characterize the mechanical properties of nuclear structural materials. The effects of irradiation on advanced structural materials, including oxide dispersion strengthened (ODS) austenitic steels, ferritic martensitic steels, and high entropy alloys, are analyzed. The dependence of hardening parameters on the irradiation dose and their relationship with microstructural evolution are examined. Findings indicate that these advanced alloys exhibit reduced susceptibility to irradiation induced hardening compared to conventional austenitic stainless steels.

Technique of Reactor Experiments of Tin-Lithium Alloy Interaction with Hydrogen Isotopes Under Neutron Irradiation Conditions

The implementation of the ITER and DEMO projects currently includes the investigation of the structural and functional material properties of fusion reactors (FRs). Research to support the use of liquid metals and alloys as plasma-facing materials (PFMs) is a crucial area of work during the development of new FRs. Recent studies indicate the prospects of the tin-lithium (Sn-Li) alloy as a new liquid metal for protecting the in-vessel elements of a FR from the energy flows and high-density particles. Sn-Li alloy has been widely explored for utilization as PFM; however, there is a shortage of investigations being performed at nuclear reactors. The utilization of Sn-Li alloy as PFM in a FR must be fully justified by validated experimental results on tests under extremely high heat, plasma, and radiation loads. The paper presents the methodology of in-pile experiments performed at the IVG.1M research reactor (Kurchatov, Kazakhstan) to study the interaction of hydrogen isotopes with Sn-Li alloy under neutron irradiation conditions. A Sn-Li sample with 73 at. % tin and 27 at. % lithium was manufactured. A unique experimental ampoule device (AD) with a Sn-Li sample had been developed and manufactured for in-pile tests. The results of neutron-physical and thermophysical calculations of designs of the experimental device with Sn-Li alloy under irradiation conditions of the IVG.1M reactor were performed to justify the AD design. Methodical experiments were performed to determine the temperature dependence of the change in the composition of the gas phase in the chamber with Sn-Li alloy. The time dependence of the partial pressure of hydrogen, tritium, and tritium-containing molecules in the AD volume with the Sn-Li alloy on its temperature under reactor irradiation conditions at a power of 3 MW has been studied. Key findings include the successful measurement of tritium release, the determination of temperature conditions for tritium generation and release, and the validation of our experimental AD for conducting such studies.

Dft-based nano architectonics: Exploring Structural, Mechanical, and optoelectronic properties of halide double perovskites K2ScAgX6 (X=Cl, Br and I)

This report details a computational analysis of the various characteristics of newly developed double perovskites (DPs) K2ScAgX6 (where X =Br, Cl, and I), with an emphasis on their potential uses in energy storage and solar energy sector. Through the application of Density Functional Theory (DFT); the structural, mechanical and optoelectronic properties of these DPs materials have been investigated. The cubic phase of K2ScAgX6 DPs was confirmed, with tolerance factor (τ) values of 0.818, 0.812, and 0.804 for X =Cl, Br and I, respectively. Elastic parameters were used to determine the ductility, anisotropic features and mechanical stability of these materials. The presence of an indirect bandgap (Eg) has been determined via density of states and electronic bandgap computations, yielding values of 2.14 eV for K2ScAgCl6, 2.05 eV for K2ScAgBr6, and 1.98 eV for K2ScAgI6 using the modified Becke–Johnson (mBJ) potential within the Generalized Gradient Approximation (GGA). This research also investigated the absorption of light energy, polarization, optical loss, refractive index across the energy spectral range from 0 to 8 eV. These results indicate that these compounds have significant absorbance and conductivity in the visible and ultraviolet (UV) energy ranges, while remaining transparent to lower-energy photons. This computational study suggest that these complex perovskite materials are highly suitable for energy related applications, and offering significant potential for future experimental investigation.

Research on flexible piezoresistive sensors based on nanocomposite materials

As a core component, sensors play a crucial role in fields such as the Internet of Things, biomedicine, and artificial intelligence by converting physical information into electrical signals. With technological advancements, the demand for improved sensor performance and environmental adaptability has been increasing, driving progress in advanced materials, new structures, and refined processing technologies to enhance the efficiency of converting pressure signals into electrical signals. Flexible piezoresistive sensors are widely used due to their high sensitivity, good linear response, and fast response time. The performance of these sensors heavily depends on the microstructure of the materials, and traditional detection methods struggle to capture their dynamic changes. Therefore, developing in-situ characterization techniques to monitor changes in material structure and chemical properties in real-time is crucial for optimizing material performance. Additionally, integrated sensor systems that study signal acquisition, circuit interfaces, and signal processing, combined with artificial intelligence algorithms for data processing and analysis, not only improve system efficiency but also broaden their application range.

Effects of hydrogen cycling on the performance of 70 MPa high-pressure hydrogen storage tank liners formed by different processes

Current research on the compatibility between plastic liners utilized in Type IV high-pressure hydrogen storage containers and hydrogen remains insufficiently comprehensive. Therefore, further exploration into how the high-pressure hydrogen storage process influences the crystalline phase transition of polymers is essential to improve the applicability and safety of plastic lining materials. This study primarily investigated the preparation of polyamide 1012 (PA1012) and polyamide 11 (PA11) through rotational molding and injection molding, denoted as Roto-PA1012/Roto-PA11 and In-PA1012/In-PA11, respectively. Considering the operational parameters of the 70 MPa Type IV hydrogen storage tank, we conducted hydrogen cycling experiment using the long carbon chain polyamide (LCPA) liner materials and comprehensively analyzed the morphology, crystal structure, grain size, mechanical properties and hydrogen barrier properties of polyamide materials before and after hydrogen cycling. The results showed that after hydrogen cycling, no significant changes were observed in Roto-PA1012/Roto-PA11, while In-PA1012/In-PA11 demonstrated severe foaming. Rotational molding of LCPA maintained stable mechanical and hydrogen barrier properties throughout the hydrogen cycle, which can be attributed to the favorable thermodynamic stability of the α' form achieved during rotational molding, leading to uniform and stable crystal sizes. In conclusion, this study provides a theoretical foundation for future investigations into the molding process and material selection of high-barrier polymer liners, as well as the actual production and utilization of Type IV hydrogen storage tanks.

Numerical and experimental behavior of fiber reinforced polymer type and layer number effect on the flexural properties of heat-treated black pine wood

Heat treatment is one of the environmentally friendly methods applied to improve the structural properties of wooden materials. While heat treatment improves some properties of wood material, it also negatively affects its mechanical properties depending on the heat treatment conditions applied. The decrease in mechanical properties due to heat treatment limits the use of wood material in various applications requiring mechanical strength. For this purpose, various fiber-reinforced polymers have been used in recent years. In this study, it was aimed to experimentally and numerically examine the flexural properties of unheat-treated and heat-treated black pine (Pinus nigra Arnold.) wood reinforced 1, 2 and 3 times with carbon, glass and aramid. Following the experimental flexural tests, the samples were modeled and analyzed in the finite element software program. The average flexural strength of the heat-treated sample is 11.72% lower, and the elasticity modulus is 1.23% lower than the unheat-treated sample.It has been determined that carbon-based polymer fabrics, among fiber-reinforced polymer fabrics, have the best reinforcement effect. The flexural strength of the UHT-C-3 sample is 6.1% and the elasticity modulus is 3.52% higher than the UHT-C-1 coded sample. Compared to the sample without reinforcement, flexural strength increased by 30% and elasticity modulus increased by 7%. It is seen that as the number of fiber reinforced polymer layers increases, the flexural properties also increase. When the experimental and numerical analysis results were examined, the flexural strength and modulus of elasticity values gave similar results at the R2: 0.88–0.99 level. In addition to technologies using kinds of reinforcement evaluated in conservation applications, it may be utilized for numerical analysis in the field of repairing or reinforcing different grades, patterns, and types of reinforcement in already-existing wooden structures.

Buckling prediction based on joint opening and safe temperature estimation in jointed plain concrete pavements

Concrete pavement buckling is a significant distress that disrupts traffic flow and results in costly repairs, issues that are increasingly exacerbated by global warming. Addressing these issues, this study develops a systematic framework for assessing jointed plain concrete pavement (JPCP) by integrating temperature and moisture gradients, pavement structures, and material properties into mechanical-based models for predicting buckling potential. Specifically, a two-stage analysis is developed to analyze buckling development based on the slab deformation and the slab-base interface, including joint closure assessment and upheaval buckling prediction. Through the established model, parametric studies are conducted to quantitatively identify key factors influencing buckling. Moreover, the developed models are applied to pavement sections in various climate regions and validated through comparative analysis with field data from the Long-Term Pavement Performance (LTPP) database to confirm model accuracy. Additionally, a case study using pavement buckling data from Wisconsin between 2014 and 2020 demonstrates the model's practical application. As the results, it is found that temperature increase, the percentage of incompressible materials, and the coefficient of thermal expansion are critical for joint opening changes, while the coefficient of thermal expansion, elastic modulus, and slab thickness are crucial to post-buckling performance. Regression equations are provided to estimate safe temperature increases as a recommended buckling temperature limit. Furthermore, the predicted joint opening shows reasonable alignment with joint gauge measurement in the field recordings from the LTPP database. Finally, the predicted buckling events are reasonably compared with field recordings for a Wisconsin pavement section from 2014 to 2020. In summary, by considering pavement structural parameters, material properties, and weather conditions, this comprehensive model provides a reasonable tool for predicting and mitigating JPCP buckling in different climate conditions.

Investigation of electrochemical, structural, electronic, thermodynamic, and optical properties of LiTi2O4 cathode material for Li-ion battery: an Ab Initio calculations

Investigation of electrochemical, structural, electronic, thermodynamic, and optical properties of LiTi2O4 cathode material for Li-ion battery: an Ab Initio calculations

Synthesis of Pd-Doped SnO2 and Flower-like Hierarchical Structures for Efficient and Rapid Detection of Ethanolamine.

In this study, we successfully synthesized a Pd-doped SnO2 (Pd-SnO2) material with a flower-like hierarchical structure using the solvothermal method. The material's structural proper-ties were characterized employing techniques such as XRD, XPS, FESEM and HRTEM. A gas sensor fabricated from the 2.0 mol% Pd-SnO2 material demonstrated exceptional sensitivity (Ra/Rg = 106) to 100 ppm ethanolamine at an operating temperature of 150 °C, with rapid response/recovery times of 10 s and 12 s, respectively, along with excellent linearity, selectivity, and stability, and a detection limit down to 1 ppm. The superior gas-sensing performance is attributed to the distinctive flower-like hierarchical architecture of the Pd-SnO2 and the lattice distortions introduced by Pd doping, which substantially boost the material's sensing characteristics. Further analysis using density functional theory (DFT) has revealed that within the Pd-SnO2 system, Sn exhibits strong affinities for O and N, leading to high adsorption energies for ethanolamine, thus enhancing the system's selectivity and sensitivity to ethanolamine gas. This research introduces a novel approach for the efficient and rapid detection of ethanolamine gas.

Molecular dynamics study of Gr(GO)/C-A-S-H composites at different temperatures: optimization of structural, dynamic and mechanical properties of civil engineering materials

In recent years, composites have been widely used in engineering fields, where nanomaterials such as graphene (Gr) and graphene oxide (GO) have potential advantages as interfacial modifiers in enhancing the properties of composites. However, the relationship between the interfacial structure and the mechanical properties of the nanocomposites is not clear, and the behavior of the composites may differ significantly at different temperatures. This study aims to investigate in depth the interfacial structure, dynamics, and mechanical properties of Gr, epoxy group-containing (-O) and hydroxyl group-containing (-OH) graphene oxide and calcium aluminosilicate hydrate (C-A-S-H) composites at different temperatures using molecular dynamics. The effect of nanomaterial composition on the interfacial chemical bonding network is revealed. The local chemical structures of bridging aluminum [Al(Q2b)] and interlayer aluminum (Alw) show different changes at different temperatures. Elevated temperature promotes the hydrolysis of interlayer water molecules to form hydroxyl groups, which affects the formation of chemical bonding networks.Al(Q2b) favors Gr and C-A-S-H linkages, whereas Alw favors GO and C-A-S-H bonding. Temperature changes lead to different chemical bonding connections and altered atomic motions. At the interface, Al atoms form a more stable chemical bonding network, which improves the interaction strength at the interface. Different composite models exhibited different mechanical properties at high temperatures and introducing epoxy and hydroxyl groups enhanced the plastic deformation of the composites. Structural analyses showed that temperature changes affected the molecular structure and interfacial bonding effects of the composites, which in turn affected the mechanical properties of the materials. At different temperatures, GO-O/C-A-S-H has higher tensile strength and Young's modulus, which can resist the degradation of performance caused by thermal expansion to a certain extent, and ensure the stability and safety of the structure, so it is more practical. These findings provide important insights to deepen the understanding of composite properties and have positive implications for future composite design and applications.