Latest Publications

Abstract:
The rational synthesis and tailoring of metal-organic frameworks (MOFs) with multifunctional micro/nanoarchitectures have emerged as a subject of significant academic interest owing to their promising potential for utilization in advanced energy storage devices. Herein, we explored a category of three-dimensional (3D) NiCo2S4 nanospikes that have been integrated into a 1D Fe3C microarchitecture using a chemical surface transformation process. The resulting electrode materials, i.e., Fe3C@NiCo2S4 nanospikes, exhibit immense potential for utilization in high-performance hybrid supercapacitors. The nanospikes exhibit an elevated specific capacity (1894.2 F g-1 at 1 A g-1), enhanced rate capability (59%), and exceptional cycling stability (92.5% with 98.7% Coulombic efficiency) via a charge storage mechanism reminiscent of a battery. The augmented charge storage characteristics are attributed to the collaborative features of the active constituents, amplified availability of active sites inherent in the nanospikes, and the proficient redox chemical reactions of multi-metallic guest species. When using nitrogen-doped carbon nanofibers as the anode to fabricate hybrid supercapacitors, the device exhibits high energy and power densities of 62.98 Wh kg-1 and 6834 W kg-1, respectively, and shows excellent long-term cycling stability (95.4% after 5000 cycles), which affirms the significant potential of the proposed design for applications in hybrid supercapacitors. The DFT study showed the strong coupling of the oxygen from the electrolyte OH- with the metal atom of the nanostructures, resulting in high adsorption properties that facilitate the redox reaction kinetics.

Keywords:
defect engineering, Nanospike, advanced electrode, hybrid, MOF, Supercapacitor

Abstract:
Vacancy engineering offers an attractive approach to improving the surface properties and electronic
structure of transition metal nanomaterials. However, simple and cost-effective methods for introducing
defects into nanomaterials still face great challenges. Herein, we propose a facile room temperature
two-step technique that utilizes Fe as the dopant to enhance S vacancies in cobalt-based metal–organic
frameworks (MOFs). The Fe–Co-MOF was converted into a hollow Fe–Co3S4 confined in CoMo2S4 to
form Fe–Co3S4@CoMo2S4 nanosheets. The as-prepared material showed enhanced charge storage
kinetics and excellent properties as an electrode material for supercapacitors. The obtained
nanostructure displayed a high specific capacitance (980.3 F g−1 at 1 A g−1) and excellent cycling stability
(capacity retention of 96.5% after 6000 cycles at 10 A g−1). Density functional theory (DFT) calculations
show that introducing defects into the nanostructures leads to more electrons appearing near the Fermi
level, which is beneficial for electron transfer during electrochemical processes. Thus, this work provides
a rational cost-effective strategy for introducing defects into transition metal sulfides and may serve as
a potential means to prepare electrode materials for energy storage.

Abstract:
The study investigates the problem of decentralized semi-active control of free vibration. The control scheme is designed for implementation in a modular controller architecture, where a collection of subcontrollers is employed, with each subcontroller being associated with a subsystem that represents a component of the vibrating structure. Each subcontroller uses state feedback from adjacent subsystem sensors to perform vibration suppression and energy harvesting using a switching control law. Furthermore, the assumption is made that neighbouring subcontrollers exchange information collaboratively to estimate the effects of coupling forces, achieving control efficiency comparable to that of a centralized approach. The effectiveness of the proposed approach is demonstrated on a modular suspension platform equipped with semi-active dampers and electromagnetic energy harvesters. The approach is evaluated under various free vibration scenarios, encompassing faulty measurement conditions, and is compared to passive and heuristic state-feedback control strategies. The results confirm that the proposed method attains a superior control performance, independent of the degree of decentralization in the adopted controller architecture, rendering it a viable solution for addressing large-scale semi-active control problems.

Keywords:
Vibration control,Energy harvesting,Adaptive control,Semi-active control,Decentralized controller

Abstract:
This study investigates thermal strains in fibre reinforced polymeric samples manufactured using a modified Fused Deposition Modelling (FDM) method. The investigated material was a composition of polylactic acid (PLA) resin and continuous carbon fibres. Each test sample was equipped with two Bragg grating (FBG) sensors, one embedded inside and the other bonded to the surface. Both sensors monitored temperature-induced deformations
during the conditioning of the specimens in a thermal chamber. Multiscale, analytical and finite element method based models were implemented to quantify the temperature deformations. Research has revealed that in investigated samples, bending occurs due to thermal loading. This can result in an inaccurate estimation of the coefficient of thermal expansion when relying on surface deformation measurements. A proposed solution involves the use of one FBG sensor embedded inside the specimen or two FBG sensors placed symmetrically, capable of measuring axial thermal deformation and averaging the effects associated
with bending.

Keywords:
Continuous Carbon Fibre Reinforced Polymer Composites, Fibre Bragg gratings, Thermal expansion , Additive manufacturing, Multiscale modelling

Abstract:
A new approach is developed for computational modelling of microstructure evolution problems. The approach combines the phase-field method with the recently-developed laminated element technique (LET) which is a simple and efficient method to model weak discontinuities using non-conforming finite-element meshes. The essence of LET is in treating the elements that are cut by an interface as simple laminates of the two phases, and this idea is here extended to propagating interfaces so that the volume fraction of the phases and the lamination orientation vary accordingly. In the proposed LET-PF approach, the phase-field variable (order parameter), which is governed by an evolution equation of the Ginzburg–Landau type, plays the role of a level-set function that implicitly defines the position of the (sharp) interface. The mechanical equilibrium subproblem is then solved using the semisharp LET technique. Performance of LET-PF is illustrated by numerical examples. In particular, it is shown that, for the problems studied, LET-PF exhibits higher accuracy than the conventional phase-field method so that, for instance, qualitatively correct results can be obtained using a significantly coarser mesh, and thus at a lower computational cost.

Keywords:
Microstructure evolution,Interfaces,Laminate,Phase-field method,Finite element method

Abstract:
A mathematically well-posed nonlocal model is formulated based on the variational approach and the transfer matrix method to investigate the size-dependent elastostatics of nonuniform miniaturized beams. The beams are composed of an arbitrary number of sub-beams with diverse material and geometrical properties, as well as small-scale size dependency. The model adopts a stress-driven nonlocal approach, a well-established framework in the Engineering Science community. The curvature of a sub-beam is defined through an integral convolution, considering the bending moments across all cross-sections of the sub-beam and a kernel function. The governing equations are solved and the deflections are derived in terms of some constants. The formulation uses local and interfacial transfer matrices, incorporating continuity conditions at cross-sections where sub-beams are joined, to define relations between constants in the solution of a generic sub-beam and those of the first sub-beam at the left end. The boundary conditions are then imposed to derive an explicit, closed-form solution for the deflection. The solution significantly simplifies the study of nonuniform beams with multiple sub-beams. The predictions of the model for two limiting cases, namely local nonuniform and nonlocal uniform beams, are in excellent agreement with the available literature data. The flexural behavior of nonuniform miniaturized beams, composed of two to five different sub-beams and subjected to different boundary conditions, is studied. The results are presented and discussed, emphasizing the effects of the material properties, nonlocalities, and lengths of the sub-beams on the deflection. It is demonstrated that the flexural response of nonlocal nonuniform beams is more complex than local counterparts. Unlike the local beams, dividing a nonlocal uniform beam into multiple sub-beams and then reconnecting them changes the overall stiffness of the beam. The study highlights the potential to design nonuniform miniaturized beams with specific configurations to control their flexural response effectively.

Keywords:
Small-scale beam,Transfer matrix method,Multi-material,Size effect,MEMS,NEMS

Abstract:
Recently, magneto-ultrasound heating of tissue in the presence of magnetic nanoparticles (NPs) has been studied due to its high potential for use in oncological hyperthermia. It has been published that a synergistic effect, generation of additional heat caused by magneto-ultrasonic coupling, was observed in a tissue-mimicking material (TMM) enriched with magnetic NPs. The specific absorption rate (SAR) was determined from the temperature rise measurements in a focus of the ultrasound beam. It is important to use precise measurement methods when considering medical applications, for which there are limitations to the power of each field, resulting from the prevention of biological phenomena dangerous to the patient. This study demonstrates that in magneto-ultrasonic heating SAR can be measured much more accurately if the ultrasonic field is almost uniform. Measurements were performed on TMM containing Fe3O4 NPs with a diameter of approximately 8 nm and superparamagnetic properties. Both, the measurement and simulation results showed that the errors resulting from the inaccuracy of placing the temperature probe are smaller than in the case of the focused ultrasound. At the same time, the temperature increase caused by the ultrasonic field is almost linear and the influence of heat convection on the SAR determination is negligible. The measurements showed that magneto-ultrasonic hyperthermia can provide the desired thermal effect at lower ultrasound powers and magnetic fields compared to ultrasonic or magnetic hyperthermia used alone. No synergy effect was recorded.

Keywords:
Magnetic nanoparticle-mediated hyperthermia, Dual-mode ultrasonic-magnetic hyperthermia, Specific absorption rate, Hyperthermia efficiency

Abstract:
Monitoring the healing progress of diabetic foot ulcers is a challenging process. Accurate segmentation of foot ulcers can help podiatrists to quantitatively measure the size of wound regions to assist prediction of healing status. The main challenge in this field is the lack of publicly available manual delineation, which can be time consuming and laborious. Recently, methods based on deep learning have shown excellent results in automatic segmentation of medical images, however, they require large-scale datasets for training, and there is limited consensus on which methods perform the best. The 2022 Diabetic Foot Ulcers segmentation challenge was held in conjunction with the 2022 International Conference on Medical Image Computing and Computer Assisted Intervention, which sought to address these issues and stimulate progress in this research domain. A training set of 2000 images exhibiting diabetic foot ulcers was released with corresponding segmentation ground truth masks. Of the 72 (approved) requests from 47 countries, 26 teams used this data to develop fully automated systems to predict the true segmentation masks on a test set of 2000 images, with the corresponding ground truth segmentation masks kept private. Predictions from participating teams were scored and ranked according to their average Dice similarity coefficient of the ground truth masks and prediction masks. The winning team achieved a Dice of 0.7287 for diabetic foot ulcer segmentation. This challenge has now entered a live leaderboard stage where it serves as a challenging benchmark for diabetic foot ulcer segmentation.

Keywords:
Deep learning, Diabetic foot ulcers, Segmentation, Convolutional neural networks

Abstract:
The shortage of face masks and the lack of antipathogenic functions has been significant since the recent pandemic's inception. Moreover, the disposal of an enormous number of contaminated face masks not only carries a significant environmental impact but also escalates the risk of cross-contamination. This study proposes a strategy to upgrade available surgical masks into antibacterial masks with enhanced particle and bacterial filtration. Plasmonic nanoparticles can provide photodynamic and photothermal functionalities for surgical masks. For this purpose, gold nanorods act as on-demand agents to eliminate pathogens on the surface of the masks upon near-infrared light irradiation. Additionally, the modified masks are furnished with polymer electrospun nanofibrous layers. These electrospun layers can enhance the particle and bacterial filtration efficiency, not at the cost of the pressure drop of the mask. Consequently, fabricating these prototype masks could be a practical approach to upgrading the available masks to alleviate the environmental toll of disposable face masks.

Abstract:
Argopecten purpuratus, a mollusk very cultivated in Peru, is a species whose ecological relations with respect to the epibionts that colonize it are not well known. For that reason, the objective of this research was to determine the effect of epibionts on valvar growth, total weight, gonad weight, adductor muscle weight, and survival of this cultured species in Samanco Bay. Four lanterns of 2 m and 10 floors were placed with 25 organisms, of 7 cm each, per floor, in two treatments: with epibiont removal (T1) and without removal (T2). The data was obtained after harvest, and the epibiont species on the right and left valves were identified and quantified in T1 and T2. In addition, the Absolute Growth Rate (AGR) was calculated for the meristic records, and the t Student test was applied to compare averages. Furthermore, mortality was recorded at harvest. The analyses allowed the identification of 43 epibiont species, 3 of them endolithic. The greatest biomass is of filter feeders: 70.1% in T1 and 90.9% in T2, and concentrated in 4 species, with limited development in T1. The biomass on the right valve at T1 and T2 represented 80.7 and 151.8% of the weight of the organism, respectively, and on the left valve 89.3 and 95.1%. All Absolute Growth Rates at T1 were higher than at T2, although without statistical significance. Mortality at T1 and T2 was negligible. This research has determined that the epibionts S. patagonicus, C. intestinalis, Hidroydes sp., and B. neritina, qualified as engineered species, are the predominant species on A. purpuratus in suspended cultures. Likewise, treatments with epibiont removal showed a lower development of these and 39 other associated species of lesser importance in terms of number and biomass. Our results allow us to infer that the development of epibionts can generate important stress in A. purpuratus, resulting in losses in the profitability of companies dedicated to this activity.

Keywords:
Argopecten purpuratus, Aquaculture, Epibiosis, Biofouling, Bivalve

Abstract:
This paper addresses a challenging engineering problem that combines stress-limited topology optimization, reliability analysis, and plasticity-based low-cycle fatigue. Each of these issues represents a complex problem on its own, necessitating significant computational effort. In this study, we propose a novel approach that integrates safety assessment into the topology optimization process while considering the number of cycles for low-cycle fatigue. Our method employs a linear approximation of the performance function for safety control, incorporating the number of failure cycles within a complex, multi-level load program. The methodology is validated through real experiments, using a finite element model with cubic shape functions that yield nearly identical results between numerical and experimental outcomes in the case of fatigue-resistant design for a bi-axially tensioned structural joint.

Keywords:
Topology optimization, stress constraints, Reliability analysis, low-cycle fatigue, fatigueplasticity

Abstract:
Fe-based nanostructures have possessed promising properties that make it suitable for chiral sensing and imaging applications owing to their ultra-small size, non-toxicity, biocompatibility, excellent photostability, tunable fluorescence, and water solubility. This review summarizes the recent research progress in the field of Fe-based nanostructures and places special emphases on their applications in chiral sensing and imaging. The synthetic strategies to prepare the targeted Fe-based structures were also introduced. The chiral sensing and imaging applications of the nanostructures are discussed in details.

Abstract:
A new detailed dataset of breast ultrasound scans (BrEaST) containing images of benign and malignant lesions as well as normal tissue examples, is presented. The dataset consists of 256 breast scans collected from 256 patients. Each scan was manually annotated and labeled by a radiologist experienced in breast ultrasound examination. In particular, each tumor was identified in the image using a freehand annotation and labeled according to BIRADS features and lexicon. The histopathological classification of the tumor was also provided for patients who underwent a biopsy.
The BrEaST dataset is the first breast ultrasound dataset containing patient-level labels, image-level annotations, and tumor-level labels with all cases confirmed by follow-up care or core needle biopsy result. To enable research into breast disease detection, tumor segmentation and classification, the BrEaST dataset is made publicly available with the CC-BY 4.0 license.

Abstract:
Hydrogels with multifunctional properties activated at specific times have gained significant attention in the biomedical field. As bacterial infections can cause severe complications that negatively impact wound repair, herein, we present the development of a stimuli-responsive, injectable, and in situ-forming hydrogel with antibacterial, self-healing, and drug-delivery properties. In this study, we prepared a Pluronic F-127 (PF127) and sodium alginate (SA)-based hydrogel that can be targeted to a specific tissue via injection. The PF127/SA hydrogel was incorporated with polymeric short-filaments (SFs) containing an anti-inflammatory drug – ketoprofen, and stimuli-responsive polydopamine (PDA) particles. The hydrogel, after injection, could be in situ gelated at the body temperature, showing great in vitro stability and self-healing ability after 4 h of incubation. The SFs and PDA improved the hydrogel injectability and compressive strength. The introduction of PDA significantly accelerated the KET release under near-infrared light exposure and extended its release validity period. The excellent composites’ photo-thermal performance led to antibacterial activity against representative Gram-positive and Gram-negative bacteria, resulting in 99.9% E. coli and S. aureus eradication after 10 min of NIR light irradiation. In vitro, fibroblast L929 cell studies confirmed the materials’ biocompatibility and paved the way toward further in vivo and clinical application of the system for chronic wound treatments.

Abstract:
This paper focuses on the development of the atomistic framework for determining the lower scale mechanical parameters of single components of a metal matrix composite for final application to a micromechanical damage model. Here, the deformation and failure behavior of NiAl–Al2O3 interfaces and their components, metal and ceramic, are analyzed in depth using molecular statics calculations. A number of atomistic simulations of strength tests, uniaxial tensile, uniaxial compressive and simple shear, have been performed in order to obtain a set of stiffness tensors and strain–stress characteristics up to failure for 30 different crystalline and amorphous systems. Characteristic points on the strain–stress curves in the vicinity of failure are further analyzed at the atomistic level, using local measures of lattice disorder. Numerical results are discussed in the context of composite damage at upper microscopic scale based on images of the fracture surface of NiAl–Al2O3 composites.

Keywords:
Metal-matrix composites (MMCs), Fracture, Computational modeling, Mechanical testing, Molecular statics

Abstract:
This work aims to revise and apply an original discrete element model (DEM) to evaluate effective thermal conductivity of sintered porous materials. The model, based on two-particle sintering geometry, calculates inter-particle neck using Constant Volume (CV) criterion. The model was validated using experimental measurements on sintered porous NiAl. For DEM simulations, heterogeneous samples with real particle size distribution and different densities were obtained by simulation of hot pressing. Neck size evaluated using Coble’s and CV models were compared to show that commonly used Coble’s model overestimates neck size and conductivity. The proposed model was improved by neck-size correction to compensate for non-physical overlaps at higher densities and by adding grain-boundary resistance to account for porosity within necks. Resistance contribution from grain boundaries was shown to decrease with increasing density. Thermal conductivity obtained from the improved model was close to experimental results, suggesting validity of the model.

Keywords:
Discrete element method,Effective thermal conductivity,Porous materials,Sintering,Heat conduction simulation

Abstract:
In many cutting-edge applications, high-fidelity computational models prove to be too slow for practical use and are therefore replaced by much faster surrogate models. Recently, deep learning techniques have increasingly been utilized to accelerate such predictions. To enable learning on large-dimensional and complex data, specific neural network architectures have been developed, including convolutional and graph neural networks. In this work, we present a novel encoder–decoder geometric deep learning framework called MAgNET, which extends the well-known convolutional neural networks to accommodate arbitrary graph-structured data. MAgNET consists of innovative Multichannel Aggregation (MAg) layers and graph pooling/unpooling layers, forming a graph U-Net architecture that is analogous to convolutional U-Nets. We demonstrate the predictive capabilities of MAgNET in surrogate modeling for non-linear finite element simulations in the mechanics of solids.

Keywords:
Geometric deep learning, Mesh based simulations, Finite element method, Graph U-Net, Surrogate modeling

Abstract:
This study comprehensively investigates Al2O3’s mechanical properties, focusing on fracture toughness, surface energy, Young’s modulus, and crack propagation. The density functional
theory (DFT) is employed to model the vacancies in Al2O3, providing essential insights into this material’s structural stability and defect formation. The DFT simulations reveal a deep understanding of vacancy-related properties and their impact on mechanical behavior. In conjunction with molecular dynamics (MD) simulations, the fracture toughness and crack propagation in Al2O3 are explored, offering valuable information on material strength and durability. The surface energy of Al2O3 is also assessed using DFT, shedding light on its interactions with the surrounding environment.
The results of this investigation highlight the significant impact of oxygen vacancies on mechanical characteristics such as ultimate strength and fracture toughness, drawing comparisons with the effects observed in the presence of aluminum vacancies. Additionally, the research underscores the validation of fracture toughness outcomes derived from both DFT and MD simulations, which align well with findings from established experimental studies. Additionally, the research underscores the validation of fracture toughness outcomes derived from DFT and MD simulations, aligning well with findings from established experimental studies. The combination of DFT and MD simulations provides a robust framework for a comprehensive understanding of Al2O3’s mechanical properties, with implications for material science and engineering applications.

Keywords:
Al2O3, fracture toughness, density functional theory, molecular dynamics

Abstract:
This paper presents an extension of the authors’ previously developed interface coupling technique for 2D problems to 3D problems. The method combines the strengths of the Discrete Element Method (DEM), known for its adeptness in capturing discontinuities and non-linearities at the microscale, and the Boundary Element Method (BEM), known for its efficiency in modelling wave propagation within infinite domains. The 3D formulation is based on spherical discrete elements and bilinear quadrilateral boundary elements. The innovative coupling methodology overcomes a critical limitation by enabling the representation of discontinuities within infinite domains, a pivotal development for large-scale dynamic problems. The paper systematically addresses challenges, with a focus on interface compatibility, showcasing the method’s accuracy through benchmark validation on a finite rod and infinite spherical cavity. Finally, a model of a column embedded into the ground illustrates the versatility of the approach in handling complex scenarios with multiple domains. This innovative coupling approach represents a significant leap in the integration of DEM and BEM for 3D problems and opens avenues for tackling complex and realistic problems in various scientific and engineering domains.

Keywords:
Interface coupling, Concurrent multi-scale coupling, Boundary element method (BEM), Discrete element method (DEM) , Staggered time integration, Dynamic wave propagation, Infinite domain

Keywords:
Hardness, Lattice rotation, Plasticity, Strain Gradient

Abstract:
Ionogels are an attractive class of materials for smart and flexible electronics and are prepared from the combination of a polymer and ionic liquid which is entrapped in this matrix. Ionogels provide a continuous conductive phase with high thermal, mechanical, and chemical stability. However, because of the higher percentage of ionic liquids it is difficult to obtain an ionogel with high ionic conductivity and mechanical stability, which are very important from an application point of view. In this work, ionogel films with high flexibility, excellent ionic conductivity, and exceptional stability were prepared using polyvinyl alcohol as the host polymer matrix and 1-ethyl-3-methylimidazolium hydrogen sulfate as the ionic liquid using water as the solvent for energy storage application. The prepared ionogel films exhibited good mechanical stability along with sustaining strain of more than 100% at room temperature and low temperature, the ability to withstand twisting up to 360° and different bending conditions, and excellent ionic conductivity of 5.12 × 10−3 S/cm. The supercapacitor cell fabricated using the optimized ionogel film showed a capacitance of 39.9 F/g with an energy and power densities of 5.5 Wh/kg and 0.3 kW/kg, respectively confirming the suitability of ionogels for supercapacitor application.

Keywords:
Ionic liquid, Gel polymer electrolyte, Ionic conductivity, 1-Ethyl-3-methylimidazolium hydrogen sulfate, Supercapacitors

Abstract:
The interest in the Spark Plasma Sintering (SPS) technique has continuously increased over the last few years. This article shows the possibility of the development of an SPS device used for material processing and synthesis in both scientific and industrial applications and aims to present manufacturing methods and the versatility of an SPS device, presenting examples of processing Arc-Melted- (half-Heusler, cobalt triantimonide) and Self-propagating High-temperature Synthesis (SHS)-synthesized semiconductor (bismuth telluride) materials. The SPS system functionality development is presented, the purpose of which was to broaden the knowledge of the nature of SPS processes. This approach enabled the precise design of material sintering processes and also contributed to increasing the repeatability and accuracy of sintering conditions.

Keywords:
spark plasma sintering, arc melting, semiconductor materials, half-Heusler, bismuth telluride, cobalt triantimonide, SHS, SPS

Abstract:
Carbon nanodots (CNDs) produced in pure water by the ablation of graphite with a nanosecond laser pulse exhibit weak photoluminescence. A small addition of polyethyleneimine (PEI) to the aqueous suspension of CNDs causes a significant increase in emissions. This paper presents experimental and theoretical studies of the emission properties of CND/PEI systems. The obtained CNDs responded to even trace amounts of PEI in solution (~0.014% v/v), resulting in a significant increase in the initial weak blue emission of CNDs and PEI taken separately. Morphology and size measurements showed that particle aggregation occurred in the presence of the polymer. A decrease in the calculated Stokes shift values was observed with increasing PEI content in the solution. This indicates a reduction in the number of non-radiative transitions, which explains the increase in the emission intensity of the CND/PEI systems. These results therefore confirmed that the increase in the emission of CND/PEI systems is caused by particle aggregation. Kinetic studies proved that the process is controlled mainly by diffusion, the initial stage of which has a dominant influence on determining the optical properties of the system.

Keywords:
aggregation-induced emission, carbon nanodots, polyethyleneimine, intrinsic fluorescence, adsorption kinetic study

Abstract:
Oxide Dispersion Strengthened (ODS) ferritic steels are promising materials for the nuclear power sector. This paper presents the results of a study on the sintering process using the Spark Plasma Sintering (SPS) technique, focusing on ODS ferritic steel powders with different contents (0.3 and 0.6 vol.%) of Y2O3. The novelty lies in the analysis of the effect of pre-annealing treatment on powders previously prepared by mechanical alloying on the microstructure, mechanical, and thermal properties of the sinters. Using the SPS method, it was possible to obtain well-densified sinters with a relative density above 98%. Pre-annealing the powders resulted in an increase in the relative density of the sinters and a slight increase in their thermal conductivity. The use of low electron energies during SEM analysis allowed for a fairly good visualization of the reinforcing oxides uniformly dispersed in the matrix. Analysis of the Mössbauer spectroscopy results revealed that pre-annealing induces local atomic rearrangements within the solid solution. In addition, there was an additional spectral component, indicating the formation of a Cr-based paramagnetic phase. The ODS material with a higher Y2O3 content showed increased Vickers hardness values, as well as increased Young’s modulus and nanohardness, as determined by nanoindentation tests.

Keywords:
spark plasma sintering, ODS ferritic steel, mechanical alloying, Mössbauer spectroscopy, nanoindentation

Abstract:
We present the spectral analysis of three-dimensional dynamics of an elastic filament in a shear flow of a viscous fluid at a low Reynolds number in the absence of Brownian motion. The elastica model is used. The fiber initially is almost straight at an arbitrary orientation, with small perpendicular perturbations in the shear plane and out-of-plane. To analyze the stability of both perturbations, equations for the eigenvalues and eigenfunctions are derived and solved by the Chebyshev spectral collocation method. It is shown that their crucial features are the same as in the case of the two-dimensional elastica dynamics in shear flow [Becker and Shelley, Phys. Rev. Lett. 87, 198301 (2001)] and the three-dimensional elastica dynamics in the compressional flow [Chakrabarti et al., Nat. Phys. 16, 689 (2020)]. We find a similar dependence of the buckled shapes on the ratio of bending to hydrodynamic forces as in the simulations for elastic fibers of a nonzero thickness [Słowicka et al., New J. Phys. 24, 013013 (2022)].

Abstract:
In this paper, stainless steel 316L (SS316L) bars were additively manufactured (AM) in three orientations (Z – vertical, XY – horizontal, ZX45 – midway between vertical and horizontal) by using the Laser Powder Bed Fusion Melting (LPBF-M) method. The AM specimens were subjected to load control fatigue testing under full tension and compression (R = -1) at stress amplitudes ±350, ±400 and ±450 MPa. The XY and ZX45 printing orientations were found to significantly improve service life. Although similar strain response was found for each orientation when the same stress amplitude was applied, slightly different fracture mechanisms were identified during the post-mortem surface observations.

Keywords:
SS316L,stainless steel,fatigue,additive manufacturing,Laser Powder Bed Fusion Melting (LPBF-M)

Abstract:
Photocatalytic CO2 reduction has emerged as a promising strategy for converting solar energy into valuable chemicals, capturing the attention of scientists across various disciplines. Organic and inorganic perovskites, particularly methylammonium lead bromide (MAPbBr3), have demonstrated potential in this field due to their remarkable visible-light response and carrier transport properties. However, the catalytic performance of pristine MAPbBr3 has been limited by severe charge recombination, hindering its applicability in photocatalytic systems. Here, we show that a MAPbBr3/Bi2WO6 (MA/BWO) heterojunction significantly enhances photocatalytic CO2 reduction performance compared to individual pristine MA or BWO. This enhancement is evidenced by the superior performance of the 25% MA/BWO composite, which exhibits CO and CH4 release rates of 1.82 μmol/g/h and 0.08 μmol/g/h, respectively. This improvement is attributed to the direct Z-scheme heterojunction formed between MAPbBr3 and Bi2WO6, which facilitates efficient charge separation and suppresses charge recombination. The results challenge the previous understanding of MAPbBr3-based photocatalysts and demonstrate a novel approach for developing highly active organic and inorganic perovskite photocatalysts. The successful application of the MA/BWO heterojunction in photocatalytic CO2 reduction expands the scope of organic and inorganic perovskites in the field of renewable energy conversion. By providing a broader perspective, our findings contribute to the ongoing efforts towards sustainable energy solutions, appealing

Abstract:
This work derives and simulates a two-dimensional extension of the nonlinear Gao beam, by adding the cross-sectional shear variable, similarly to the extension of the usual Bernoulli-Euler beam into the Timoshenko beam. The model allows for oscillatory motion about a buckled state, as well as adds vertical shear of the cross sections, thus reflecting better nonlinear thick beams. The static model is derived from the principle of virtual elastic energy, and is in the form of a highly nonlinear coupled system for the beams transverse vibrations and the motion of the cross sections. The model allows for general distributive transversal and longitudinal loads and a compressive horizontal load acting on its edges.

The model is simulated numerically, using the dynamic version for better insight into the steady solutions. The terms that distinguish our numerical solutions from the solutions of the Gao beam, described in the literature, are highlighted. The numerical scheme and its characteristic finite element matrices allow us to obtain simulation results that demonstrate the type of vibrations of our extended and modified beam, and also the differences between these solutions and those of the Gao beam model.

Keywords:
Gao beam, nonlinear vibration,

Abstract:
This paper aims to thoroughly discuss the impact of artificial intelligence (AI) on clinical practice in interventional cardiology (IC) with special recognition of its most recent advancements. Thus, recent years have been exceptionally abundant in advancements in computational tools, including the development of AI. The application of AI development is currently in its early stages, nevertheless new technologies have proven to be a promising concept, particularly considering IC showing great impact on patient safety, risk stratification and outcomes during the whole therapeutic process. The primary goal is to achieve the integration of multiple cardiac imaging modalities, establish online decision support systems and platforms based on augmented and/or virtual realities, and finally to create automatic medical systems, providing electronic health data on patients. In a simplified way, two main areas of AI utilization in IC may be distinguished, namely, virtual and physical. Consequently, numerous studies have provided data regarding AI utilization in terms of automated interpretation and analysis from various cardiac modalities, including electrocardiogram, echocardiography, angiography, cardiac magnetic resonance imaging, and computed tomography as well as data collected during robotic-assisted percutaneous coronary intervention procedures. Thus, this paper aims to thoroughly discuss the impact of AI on clinical practice in IC with special recognition of its most recent advancements.

Keywords:
artificial intelligence (AI), interventional cardiology (IC), cardiac modalities, augmented and/or virtual realities, automatic medical systems

Abstract:
Tuning the electronic structure of single-atom catalysts through dimeric single-atom formation could be an innovative approach to increasing their energy storage activity, but the process of achieving this is challenging. In this study, we designed a simple technique to obtain Nisingle bondCo single atom dimers (SADs) anchored on N-doped molybdenum carbide (N-Mo2C) through in-situ encapsulation of Nisingle bondCo into molybdenum polydopamine, followed by annealing with optimal tuning of nitrogen dopant. The Nisingle bondCo atomic level coordination was confirmed with X-ray absorption spectroscopy. When used as energy storage supercapacitor, The NiCo-SADs showed enhanced specific capacity (1004.8 F g−1 at 1 A g−1), enhanced rate capability (75 %), and exceptional cycling stability (93.6 % with 98.5 % coulombic efficiency) via a dominant capacitive charge storage. The augmented charge storage characteristics are attributed to the collaborative features of the active Nisingle bondCo constituents acting as electron reservoir for effective adsorption of HO− ion during the electrochemical process. The DFT study showed thermodynamically favorable OH− adsorption between the three metal bridges that promoted redox reaction kinetics and enhanced conductivity for the NiCo-SADs. When using N-Mo2C as the anode to fabricate hybrid supercapacitors, the device exhibits high energy density of 69.69 Wh kg−1 at power density of 8200 W kg−1, respectively and shows excellent long-term cycling stability (93.42 % after 3000 cycles), which affirms the potential of the assembled device for applications in solid state supercapacitors.

Abstract:
Recently, artificial intelligence (AI)-based algorithms have revolutionized the medical image segmentation processes. Thus, the precise segmentation of organs and their lesions may contribute to an efficient diagnostics process and a more effective selection of targeted therapies, as well as increasing the effectiveness of the training process. In this context, AI may contribute to the automatization of the image scan segmentation process and increase the quality of the resulting 3D objects, which may lead to the generation of more realistic virtual objects. In this paper, we focus on the AI-based solutions applied in medical image scan segmentation and intelligent visual content generation, i.e., computer-generated three-dimensional (3D) images in the context of extended reality (XR). We consider different types of neural networks used with a special emphasis on the learning rules applied, taking into account algorithm accuracy and performance, as well as open data availability. This paper attempts to summarize the current development of AI-based segmentation methods in medical imaging and intelligent visual content generation that are applied in XR. It concludes with possible developments and open challenges in AI applications in extended reality-based solutions. Finally, future lines of research and development directions of artificial intelligence applications, both in medical image segmentation and extended reality-based medical solutions, are discussed.

Keywords:
artificial intelligence, extended reality, medical image scan segmentation

Abstract:
The study explores the in vitro biocompatibility and osteoconductivity of poly(methyl methacrylate)/nano-hydroxyapatite (PMMA/nHA) composite nanofibrous scaffolds for bone tissue engineering (BTE). Electrospun scaffolds, exhibiting both low and high fiber orientation, were investigated. The inclusion of hydroxyapatite nanoparticles enhances the osteoconductivity of the scaffolds while maintaining the ease of fabrication through electrospinning. SEM analysis confirms the high-quality morphology of the scaffolds, with successful incorporation of nHA evidenced by SEM-EDS and FTIR methods. DSC analysis indicates that nHA addition increases the PMMA glass transition temperature (Tg) and reduces stress relaxation during electrospinning. Furthermore, higher fiber orientation affects PMMA Tg and stress relaxation differently. Biological studies demonstrate the composite material’s non-toxicity, excellent osteoblast viability, attachment, spreading, and proliferation. Overall, PMMA/nHA composite scaffolds show promise for BTE applications.

Keywords:
biomaterials, nanofibrous scaffolds, bone tissue engineering

Abstract:
The wide use of multi-component cement of highly reduced Portland clinker factor is largely impeded by detrimental changes in the rheological properties of concrete mixes, a substantial reduction in the early rate of cement hardening, and sometimes the insufficient strength of mature concrete. Therefore, major changes are needed in traditional concrete-production technologies if low-clinker cement is to gain wider acceptance. This review’s goal is to summarize the impacts of using non-ionizing radiation methods to improve the dispersion of concrete mix constituents, cement setting, and early hardening. The potential impacts of such interactions on the permeability and strength of concrete are also highlighted and investigated. Their intriguing potential for delivering additional energy to cementitious mixtures is analyzed for batch water, solid non-clinker constituents of cement (mainly supplementary cementitious materials), and their mixtures with aggregates. The advantages of adopting these non-traditional methods are found to be highly alluring to the greener preparation techniques used in the construction materials sector.

Keywords:
concrete mixing technology,early-age properties,low-clinker multi-component cement,magnetized water,microwave treatment,non-clinker constituents,ultrasound treatment

Abstract:
Recently, significant efforts have been made to create Health Digital Twins (HDTs), Digital Twins for clinical applications. Heart modeling is one of the fastest-growing fields, which favors the effective application of HDTs. The clinical application of HDTs will be increasingly widespread in the future of healthcare services and has huge potential to form part of mainstream medicine. However, it requires the development of both models and algorithms for the analysis of medical data, and advances in Artificial Intelligence (AI)-based algorithms have already revolutionized image segmentation processes. Precise segmentation of lesions may contribute to an efficient diagnostics process and a more effective selection of targeted therapy. In this systematic review, a brief overview of recent achievements in HDT technologies in the field of cardiology, including interventional cardiology, was conducted. HDTs were studied taking into account the application of Extended Reality (XR) and AI, as well as data security, technical risks, and ethics-related issues. Special emphasis was put on automatic segmentation issues. In this study, 253 literature sources were taken into account. It appears that improvements in data processing will focus on automatic segmentation of medical imaging in addition to three-dimensional (3D) pictures to reconstruct the anatomy of the heart and torso that can be displayed in XR-based devices. This will contribute to the development of effective heart diagnostics. The combination of AI, XR, and an HDT-based solution will help to avoid technical errors and serve as a universal methodology in the development of personalized cardiology. Additionally, we describe potential applications, limitations, and further research directions.

Keywords:
Artificial Intelligence,Machine Learning,Metaverse,Virtual Reality,Extended Reality,Augmented Reality,Digital Twin,Health Digital Twin,personalized medicine,cardiology

Keywords:
electrical properties, energy, hydrogel, hydrogen, oxygen evolution reaction, polymer composites

Abstract:
This study consists of a statistical study to identify spatial distribution parameters of non-metallic inclusions (NMIs) at hydrogen-induced cracking (HIC) nucleation sites in both low-strength and high-strength steel pipes. The electrochemical cathodic charging method was used to induce HIC in pipeline steel plates, and the nucleation of the HIC was monitored using straight beam ultrasonic testing. Optical microscopy (OM) and scanning electron microscopy (SEM) were used to evaluate the shape, size, area fraction, and separation distance of NMIs. The hydrogen microprint technique (HMT), electron backscattered diffraction (EBSD) analysis, and finite element (FE) stress analysis were performed to characterize HIC nucleation sites. The findings showed that cubical and spinal NMIs, characterized by strong hydrogen trapping capacity due to high misfit strain and von Mises stress, are favored sites for HIC nucleation. The main finding of this study is that the shape and sharpness of NMIs are the factors that determine when NMIs will be a HIC nucleation site, rather than size, as generally accepted.

Keywords:
Hydrogen-induced cracking, Statistical study, Non-metallic inclusions, Hydrogen microprint technique, Finite element stress analysis

Abstract:
Exposed aggregate concrete (EAC) pavement is a commonly employed technology in Europe for the construction of highways. The technical challenges associated with pavement construction include achieving both a comfortable ride and the desired skid resistance, while ensuring the long-term concrete durability. Maintaining uniformity of concrete mix, precise dosing of retarding agents, optimal selection of brushing time, and ensuring adequate curing conditions are identified as critical factors for achieving the designed ride performance. This study is focused on determining the appropriate time for the brushing operation, conducted to expose aggregate grains at the surface of the pavement. Laboratory tests were performed on concrete mixes designed to replicate job mixes for the upper layer of a two-layer concrete pavement. Measurements of the mass of evaporated water from the cement paste, isothermal calorimetry tests, and modified Vicat tests were employed to predict the appropriate brushing time. The texture depth was determined using a laser profiler as a function of brushing time. Compressive strength, the rate of chloride ion migration, and scaling resistance were determined through tests conducted on specimens cut from exposed aggregate slabs. Results revealed the suitability of the developed test method for determining the appropriate time for brushing EAC pavements.

Keywords:
cement setting, exposed aggregate concrete, macrotexture, pavement durability, surface retarder, texturing technology

Abstract:
Biomaterials containing citric acid as a building unit show potential for use as blood vessel and skin tissue substitutes. The success in commercializing implants containing a polymer matrix of poly(1,8-octanediol citrate) provides a rationale for exploring polycitrates based on other diols. Changing the aliphatic chain length of the diol allows functional design strategies to control the implant’s mechanical properties, degradation profile and surface energy. In the present work, poly(1,2-ethanediol citrate) was synthesized and used as an additive to polylactide in the electrospinning process. It was established that the content of polycitrate greatly influences the nonwovens’ properties: an equal mass ratio of polymers resulted in the best morphology. The obtained nonwovens were characterized by surface hydrophilicity, tensile strength, and thermal properties. L929 cell cultures were carried out on their surface. The materials were found to be non-cytotoxic and the degree of porosity was suitable for cell colonization. On the basis of the most important parameters for assessing the condition of cultured cells (cell density and viability, cell metabolic activity and lactate dehydrogenase activity), the potential of PLLA + PECit nonwovens for application in tissue engineering was established.

Abstract:
The aim of this study is to contribute to the important question in Neuroscience of whether the number of neurons in a given layer of a network affects transmission efficiency. Mutual Information, as defined by Shannon, between the input and output signals for certain classes of networks is analyzed theoretically and numerically. A Levy-Baxter probabilistic neural model is applied. This model includes all important qualitative mechanisms involved in the transmission process in the brain. We derived analytical formulas for the Mutual Information of input signals coming from Information Sources as Bernoulli processes. These formulas depend on the parameters of the Information Source, neurons and network. Numerical simulations were performed using these equations. It turned out, that the Mutual Information starting from a certain value increased very slowly with the number of neurons being added. The increase is of the rate m_{−c} where m is the number of neurons in the transmission layer, and c is very small. The calculations also show that for a practical number (up to 15000) of neurons, the Mutual Information reaches only approximately half of the information that is carried out by the input signal. The influence of noise on the transmission efficiency depending on the number of neurons was also analyzed. It turned out that the noise level at which transmission is optimal increases significantly with this number. Our results indicate that a large number of neurons in the network does not mean an essential improvement in transmission efficiency, but can contribute to reliability.

Keywords:
Shannon communication theory,neural network,network layer,transmission efficiency,mutual information,model of neuron,spike trains,information source,entropy

Abstract:
Polymers are of great interest for medical and cosmeceutical applications. Thecurrent trend is to combine materials of natural and synthetic origin in orderto obtain products with appropriate mechanical strength and goodbiocompatibility, additionally biodegradable and bioresorbable. Citric acid,being an important metabolite, is an interesting substance for the synthesis ofmaterials for biomedical applications. Due to the high functionality of themolecule, it is commonly used in biomaterials chemistry as a crosslinkingagent. Among citric acid-based biopolyesters, poly(1,8-octanediol citrate) isthe best known. It shows application potential in soft tissue engineering. Thiswork focuses on a much less studied polyester, poly(1,3-propanediol citrate).Porous and non-porous materials based on the synthesized polyesters areprepared and characterized, including mechanical, thermal, and surfaceproperties, morphology, and degradation. The main focus is on assessing thebiocompatibility and antimicrobial properties of the materials.

Keywords:
biomaterials, cell cultures, citric acid polyesters, electrospinning, , ,

Abstract:
The paper presents the modeling of transmission of the ultrasonic plane wave through an uniform liquid layer. The considered sources of the ultrasonic wave were normal (straight) beam longitudinal wave probes and angle beam sheer waves probes commonly used in non-destructive testing. Coupling losses (CL) introduced by the presence of the coupling layer are discussed and determined applying the numerical procedure. The modeling applies to both monochromatic waves and short ultrasonic pulses with a specified frequency bandwidth. Model implementation and validation was performed using a specialized software. The predictions of the model were confirmed by coupling losses measurements for a normal beam longitudinal wave probe with a delay line made of polymethyl methacrylate (PMMA). The developed model can be useful in designing ultrasonic probes for high-speed rail track inspections, especially for establishing the optimal thickness of the water coupling layer and estimation of coupling losses, due to inevitable changes of the water gap during mobile rail inspection.

Keywords:
non-destructive testing, ultrasonic examination, plane wave propagation

Abstract:
Metal halide perovskites have rapidly emerged as a revolutionary frontier in materials science, catalyzing breakthroughs in energy storage technology. Originating as transformative entities in the field of solar cells, these perovskites have surpassed conventional boundaries. This comprehensive review embarks on a journey through the intriguing potentials of energy storage, driven by the exceptional properties of perovskite materials. We delve into three compelling facets of this evolving landscape: batteries, supercapacitors, and the seamless integration of solar cells with energy storage. In the realm of batteries, we introduce the utilization of perovskites, with a specific focus on both lead and lead-free halide perovskites for conciseness. Leveraging superior electrical properties such as high ionic conductivity (ranging from 10−3 to 10−4 Scm−1 for Li-ion) and diverse structural dimensions coupled with remarkable diffusion coefficients (2.68 × 10−8 cm2s−1 and 3.63 × 10−9 cm2s−1) for Chloride and Iodide-based halide perovskites, respectively, we explore the immense potential of perovskites as electrodes compared to other host materials such as layered oxide, carbon, etc., specifically for Al-ion, Zn-ion, and Li-ion batteries application, paving the way for the next generation of energy storage devices. In the domain of supercapacitors, we discuss the application of halide perovskites, highlighting both their advantages and limitations. We also provide a brief overview of the significant progress made in the supercapacitor domain using perovskite materials over the years. Additionally, we venture into unexplored territories, emphasizing the potential integration of solar cells and energy storage systems, delving into innovative concepts such as photo-accelerated capacitors/supercapacitors and photo-accelerated batteries. Importantly, we presented a detailed analysis of the impact of the perovskite composition on different energy storage applications. Ultimately, we outline the significant advantages, recognize the existing limitations, and stimulate imagination concerning the boundless future potential of halide perovskites in the energy storage domain, fostering a scientific and innovative perspective that contributes to the ongoing research and practical application of perovskite materials.

Keywords:
Metal halide perovskite, Energy storage, Battery, Supercapacitors, Perovskite solar cells-batteries

Abstract:
The study aims to improve the solubility of poorly soluble drug by developing an optimized formulation of nanocrystals and extend its release profile by incorporating optimized nanocrystals in a biopolymer based injectable hydrogel. Nanocrystals of Silymarin (SM) were developed by anti-solvent precipitation technique followed by homogenization. Various stabilizers were investigated and combination of polyvinyl pyrrolidine K30 (PVP K30) and sodium lauryl sulfate (SLS) in a specific ratio was chosen as a stabilizer for nanocrystals. The optimized nanocrystals possessed mean particle size 172 ± 5.23 nm and PDI of 0.228 ± 0.02. Sodium alginate (Alg) and collagen (Col) based injectable hydrogel in combination with pluronic F127 showed good biocompatibility, mechanical strength and biodegradability. The developed formulation was characterized by scanning electron microscopy (SEM), thermogravimetric analysis (TGA), Fourier transform infra-red spectroscopy (FT-IR) and X-ray diffraction (XRD) analysis. The results of FT-IR and TGA showed structural cross-linking between polymers and promising thermal stability of formulation with increasing temperature, respectively. The nanocrystals loaded Alg-Col-F127 injectable hydrogel was degraded completely in 48 h. The results of in vitro release studies and in vivo pharmacokinetic profiling of silymarin nanocrystals laden Alg-Col-F127 injectable hydrogel exhibited controlled release behavior as compared to coarse silymarin suspension and silymarin nanocrystals. Therefore, nanosuspension integrated biopolymer-based hybrid injectable hydrogel system may be used to assist solubility and bioavailability enhancement as well as serve as platform to provide controlled drug release.

Keywords:
Nanocrystals, Injectable hydrogel, Hydrophobic drug, Solubility, Bioavailability

Abstract:
he synthesis, photophysicochemical and photodynamic therapy (PDT) activities of benzothiazole substituted zinc phthalocyanine (Pc): 1 (asymmetrically substituted and composed of no charges), 2 (asymmetrically substituted and composed of three positive charges), and 3 (symmetrically substituted and composed of four positive charges), are presented. The triplet and singlet oxygen quantum yields were highest for complex 2 showing the importance of asymmetry and charge. The complexes are covalently and non-covalently linked to B doped detonation nanodiamonds (B@DNDs) to yield nanohybrids (B@DNDs-1, B@DNDs-2, B@DNDs-3). The presence of B@DNDs, asymmetry and positive charge resulted in improved PDT with the lowest cell viability being observed for B@DNDs-2 at 5%. The cell viability ranged from 5% to 7% for the nanohybrids compared to 19–26% for Pcs alone.

Abstract:
Nanotubes and nanorods have been recently established as very good materials to work as electron sources in a field emission (FE) process. These are one-dimensional materials and electron-electron interactions are expected to play a crucial role in their physics. Here we study the influence of electron-electron interactions on the field emission. We study the problem in the low energy regime; thus we need to abandon the antiadiabatic approximation and derive tunneling amplitude for a finite duration of the tunneling process. In this work we identified the parameters when exact analytic expression for tunneling current can be given. We obtained formalism that enables one to capture at the same time the collective effects due to electron-electron interactions and thermionic emission. Our results reveal that different types of nanotubes, and their minigap/compressibility parameters, can be easily distinguished based on FE measurements on these materials.

Abstract:
This paper presents a novel measurement method that aims to qualitatively and quantitatively assess uniform deformation during displacement- and force-controlled tensile tests of ductile metals. The method utilizes digital image correlation technology to record the strain distribution during tensile testing, followed by the calculation of the floating root mean square (RMS) value of the strain amplitude along the specimen axis. By implementing this approach, the RMS-based profiles of strain amplitude are identified in different metals and alloys, including austenitic stainless steels, structural steel, copper, and aluminium alloys. Moreover, the proposed method holds potential for predicting important deformation characteristics such as distribution of intensive plastic zones, necking effect, and delocalization effect. Thus, it establishes a link between macroscale and microscale during the analysis of plastic deformation behaviour. The effectiveness of the new method is compared with existing strain and strain-rate methods. The novel approach demonstrates promising advantages in the context of the identification of metal-forming parameters.

Keywords:
Digital image correlation, Root mean square, Uniform strain distribution, Strain delocalization, Necking effect

Abstract:
We present a review of a series of contact maps for the determination of native interactions in proteins and nucleic acids based on a distance threshold. Such contact maps are mostly based on physical and chemical construction, and yet they are sensitive to some parameters (e.g., distances or atomic radii) and can neglect some key interactions. Furthermore, we also comment on a new class of contact maps that only requires geometric arguments. The contact map is a necessary ingredient to build a robust Gō-Martini model for proteins and their complexes in the Martini 3 force field. We present the extension of a popular structure-based Gō--like approach to the study of protein–sugar complexes, and the limitations of this approach are also discussed. The Gō-Martini approach was first introduced by Poma et al. (J. Chem. Theory Comput. 13, 1366 (2017)) in Martini 2 force field, and recently, it has gained the status of gold standard for protein simulation undergoing conformational changes in Martini 3 force field. We discuss several studies that have provided support for this approach in the context of the biophysical community.

Keywords:
Martini 3,Structure-based coarse-graining,SMFS,biomolecules,GoMartini

Abstract:
Composite materials, particularly honeycomb composites, are widely utilized in various industries, including aerospace, due to their high energy absorption against the impact and exceptional strength-to-weight ratio. This study aims to leverage the plastic and elastic properties of these materials to develop a simplified numerical model that incorporates orthotropic properties for core modeling. By doing so, the need for detailed honeycomb structure modeling is eliminated, resulting in reduced computational costs and time. A comprehensive three-dimensional finite element model, accounting for structural intricacies, is presented based on experimental data from a reputable source (isotropic model) and its equivalent finite element model (orthotropic model). The model is validated by the experimental results, demonstrating good agreement. The study also investigates parameters such as energy absorption, the internal energy of the core and faces, maximum displacement, and maximum contact force under low-velocity impact scenarios with spherical and cylindrical projectiles. These findings highlight the effectiveness of the orthotropic model, particularly in showcasing greater energy absorption in the core of the sandwich panel when subjected to a cylindrical impactor.

Keywords:
honeycomb, sandwich panel, homogenization, finite element analysis, impact

Abstract:
This work reports an easy, straightforward, and cost-effective method to synthesize a composite material using multiwalled carbon nanotubes (MWCNTs) and silver nanoparticles (Ag NPs) for application as an electrode in supercapacitors. The objective of this work was to enhance the charge transfer mechanism in supercapacitor cells by introducing the conductive particles in the MWCNT framework. The pivotal studies, like scanning (SEM), and transmission (TEM) electron microscopy, X-ray diffraction (XRD), Raman, and X-ray photoelectron (XPS) spectroscopy confirmed the formation of the composite as well as a successful deposition of Ag NPs on MWCNT. The surface area of the composite was evaluated by using the N2 adsorption-desorption studies and it was found to be of the order of 358 m2 g−1. Electrochemical studies were performed using a two-electrode system. Magnesium ion-based polymer gel electrolyte was used as an electrolyte material. The single electrode-specific capacitance was observed to be ∼31.9 F g−1 with power density and energy density values of ∼4.4 kW kg−1 and 1.2 Wh kg−1, respectively, at a current density of 0.46 A g−1. The cell was stable up to ∼5000 charge-discharge cycles with ∼96% of capacitance retention at the end of 5000 cycles.

Keywords:
Supercapacitor, Gel polymer electrolyte, MWCNTs

Keywords:
Adsorption,Thermal desorption,Gd-doped Fe3O4,Methotrexate

Abstract:
Polycaprolactone (PCL), a recognized biopolymer, has emerged as a prominent choice for diverse biomedical endeavors due to its good mechanical properties, exceptional biocompatibility, and tunable properties. These attributes render PCL a suitable alternative biomaterial to use in biofabrication, especially the electrospinning technique, facilitating the production of nanofibers with varied dimensions and functionalities. However, the inherent hydrophobicity of PCL nanofibers can pose limitations. Conversely, acrylamide-based hydrogels, characterized by their interconnected porosity, significant water retention, and responsive behavior, present an ideal matrix for numerous biomedical applications. By merging these two materials, one can harness their collective strengths while potentially mitigating individual limitations. A robust interface and effective anchorage during the composite fabrication are pivotal for the optimal performance of the nanoplatforms. Nanoplatforms are subject to varying degrees of tension and physical alterations depending on their specific applications. This is particularly pertinent in the case of layered nanostructures, which require careful consideration to maintain structural stability and functional integrity in their intended applications. In this study, we delve into the influence of the fiber dimensions, orientation and surface modifications of the nanofibrous layer and the hydrogel layer's crosslinking density on their intralayer interface to determine the optimal approach. Comprehensive mechanical pull-out tests offer insights into the interfacial adhesion and anchorage between the layers. Notably, plasma treatment of the hydrophobic nanofibers and the stiffness of the hydrogel layer significantly enhance the mechanical effort required for fiber extraction from the hydrogels, indicating improved anchorage. Furthermore, biocompatibility assessments confirm the potential biomedical applications of the proposed nanoplatforms.

Abstract:
In this paper, the very fundamental geometrical characteristics of the Mylar balloon like the profile curve, height, volume, arclength, surface area, crimping factor, etc. are recognized as geometrical moments ℐ

Keywords:
Mylar balloons, geometrical moments, elliptic integrals, beta and gamma functions, recursive relations, crimping factor, lemniscate constant

Abstract:
A feasible nanoscale framework of heterogeneous plasmonic materials and
proper surface engineering can enhance photoelectrochemical (PEC)
water-splitting performance owing to increased light absorbance, efficient
bulk carrier transport, and interfacial charge transfer. This article introduces a
new magnetoplasmonic (MagPlas) Ni-doped Au@FexOy nanorods (NRs)
based material as a novel photoanode for PEC water-splitting. A two stage
procedure produces core–shell Ni/Au@FexOy MagPlas NRs. The first-step is
a one-pot solvothermal synthesis of Au@FexOy. The hollow FexOy nanotubes
(NTs) are a hybrid of Fe2O3 and Fe3O4, and the second-step is a sequential
hydrothermal treatment for Ni doping. Then, a transverse magnetic
field-induced assembly is adopted to decorate Ni/Au@FexOy on FTO glass to
be an artificially roughened morphologic surface called a rugged forest,
allowing more light absorption and active electrochemical sites. Then, to
characterize its optical and surface properties, COMSOL Multiphysics
simulations are carried out. The core–shell Ni/Au@FexOy MagPlas NRs
increase photoanode interface charge transfer to 2.73 mAcm−2 at 1.23 V RHE.
This improvement is made possible by the rugged morphology of the NRs,
which provide more active sites and oxygen vacancies as the hole transfer
medium. The recent finding may provide light on plasmonic photocatalytic
hybrids and surface morphology for effective PEC photoanodes.

Abstract:
We report on biosynthesis of silver nanoparticles using aqueous leaf extract of Euphorbia sanguinea and its photocatalytic degradation of Congo red dye and melanogenesis inhibition activity of mushroom tyrosine enzyme. Surface Plasmon resonance bands obtained from UV-Vis spectra were within the range 430–436 nm. FT-IR studies reveal the presence of functional groups of the plant metabolites used as stabilizing agents of nanoparticles. The shape of silver nanoparticles is spherical with size ranges about 20–28.8 nm as confirmed by SEM. XRD patterns displayed well-defined crystalline peaks corresponding to the face-centred cubic structures of metallic silver nanoparticles. The results of photocatalysis showed high photocatalytic efficiency of 86% and 90% within 5 min and 60 min, respectively at a rate of solar radiation of in the degradation of Congo red dye. The AgNPs gave dose dependent melanogenesis inhibition activity with IC50 of 71.96 µg/ml, showing non competitive mode of inhibition

Abstract:
Molecular dynamics (MD) simulation is a powerful tool for revealing the underlying mechanisms governing protein mechanostability. A typical disadvantage of the all-atom representation is the use of pulling speeds several orders of magnitude higher than those employed in single- molecule force spectroscopy (SMFS). In contrast, coarse-grained (CG) representation has the advantage of reducing the computational cost at the cost of losing information on the interaction strength at protein interfaces. This effect is more pronounced in protein complexes. The GōMartini approach is analternative tool to circumvent this limitation, and in its recent implementation, it employs virtual sites near the C-alpha atom positions in the Martini 3 force field. This approach requires the determination of a contact map that includes the most relevant interactions between residues (i.e., native contacts). Large-scale applications, including mechanical stability and conformational changes, can be studied using the GōMartini. In this work, we have applied this approach to study the mechanostability associated with the immune response. Through refinement of the interaction potential between residues at the interface of the protein complex, we reproduced the results of all-atom MD and contrasted them with reported experimental values. GōMartini approach allows us to approach the speeds of atomic force microscopy (AFM) cantilevers in SMFS while preserving crucial information about the interaction between residues. This method is extremely useful in identifying the most crucial interactions that are responsible for the enhanced mechanostability in SARS-CoV-2 variants, information that can be used to develop antibodies with greater affinity.

Keywords:
SARS-CoV-2, immune evasion, coarse-graining, GōMartini, MD simulation, mAb, nanomechanics

Abstract:
This exploration highlights the essential role of ceramics, nota bly aluminum oxide (Al2O3 ),
in various technological applications due to its remarkable properties, including high mecha-
nical strength and electrical insulation. It underscores the transformative impact of com-
putational approaches such as density functional theory (DFT) and molecular dynamics (MD)
simulations in unraveling Al2O3’s mechanical characteristics. The focus is on key attributes like
surface energy, Young’s modulus, and fracture toughness, providing insights into the atomic-scale mechanisms governing these features. Through the application of DFT and MD simulations,
a deeper understanding emerges regarding how cracks initiate, propagate, and influence overall
fracture behavior, contributing to the advancement of enhanced materials for diverse applica-
tions.

Keywords:
alumina, mechanical properties, crack development, density functional theory, molecular dynamics,