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In this paper, based on the density functional theory (DFT) and finite element method (FEM), the elastic, buckling and vibrational behaviors of the monolayer bismuthene are studied.

The computed elastic properties based on DFT are used to develop a finite element (FE) model for the monolayer bismuthene in which the Bi-Bi bonds are simulated by beam elements. Furthermore, mass elements are used to model the Bi atoms. The developed FE model is used to compute Young's modulus of monolayer bismuthene. The model is then used to evaluate the buckling force and fundamental natural frequency of the monolayer bismuthene with different geometrical parameters.

Comparing the results of the FEM and DFT, it is shown that the proposed model can predict Young's modulus of the monolayer bismuthene with an acceptable accuracy. It is also shown that the influence of the vertical side length on the fundamental natural frequency of the monolayer bismuthene is not significant. However, vibrational characteristics of the bismuthene are significantly affected by the horizontal side length.

DFT and FEM are used to study the elastic, vibrational and buckling properties of the monolayer bismuthene. The developed model can be used to predict Young's modulus of the monolayer bismuthene accurately. Effect of the vertical side length on the fundamental natural frequency is negligible. However, vibrational characteristics are significantly affected by the horizontal side length.

This paper aims to prepare a new donor–π–acceptor (D–π–A) and acceptor–π– D–π–A (A–π–D–π–A) phenothiazine (PTZ) in conjugation with vinyl isophorone (PTZ-1 and PTZ-2) were designed and their molecular shape, electrical structures and characteristics have been explored using the density functional theory (DFT). The results satisfactorily explain that the higher conjugative effect resulted in a smaller high occupied molecular orbital–lowest unoccupied molecular orbital gap (Eg). Both compounds show intramolecular charge transfer (ICT) transitions in the ultraviolet (UV)–visible range, with a bathochromic shift and higher absorption oscillator strength, as determined by DFT calculations.

The produced PTZ-1 and PTZ-2 sensors were characterized using various spectroscopic methods, including Fourier-transform infrared spectroscopy and nuclear magnetic resonance spectroscopy (¹H/¹³CNMR). UV–visible absorbance spectra of the generated D–π–A PTZ-1 and A–π–D–π–A PTZ-2 dyes were explored in different solvents of changeable polarities to illustrate positive solvatochromism correlated to intramolecular charge transfer.

The emission spectra of PTZ-1 and PTZ-2 showed strong solvent-dependent band intensity and wavelength. Stokes shifts were monitored to increase with the increase of the solvent polarity up to 4122 cm⁻¹ for the most polar solvent. Linear energy-solvation relationship was applied to inspect solvent-dependent Stokes shifting. Quantum yield (ф) of PTZ-1 and PTZ-2 was also explored. The maximum UV–visible absorbance wavelengths were detected at 417 and 419 nm, whereas the fluorescence intensity was monitored at 586 and 588 nm.

The PTZ-1 and PTZ-2 dyes leading to colorimetric and emission spectral changes together with a color shift from yellow to red.

This study aims to investigate the potential of the decorated boron nitride nanocage (BNNc) with transition metals for capturing carbon monoxide (CO) as a toxic gas in the air.

BNNc was modeled in the presence of doping atoms of titanium (Ti), vanadium (V), chromium (Cr), cobalt (Co), copper (Cu) and zinc (Zn) which can increase the gas sensing ability of BNNc. In this research, the calculations have been accomplished by CAM–B3LYP–D3/EPR–3, LANL2DZ level of theory. The trapping of CO molecules by (Ti, V, Cr, Co, Cu, Zn)–BNNc has been successfully incorporated because of binding formation consisting of C → Ti, C → V, C → Cr, C → Co, C → Cu, C → Zn.

Nuclear quadrupole resonance data has indicated that Cu-doped or Co-doped on pristine BNNc has high fluctuations between Bader charge versus electric potential, which can be appropriate options with the highest tendency for electron accepting in the gas adsorption process. Furthermore, nuclear magnetic resonance spectroscopy has explored that the yield of electron accepting for doping atoms on the (Ti, V, Cr, Co, Cu, Zn)–BNNc in CO molecules adsorption can be ordered as follows: Cu > Co >> Cr > Zn ˜ V> Ti that exhibits the strength of the covalent bond between Ti, V, Cr, Co, Cu, Zn and CO. In fact, the adsorption of CO gas molecules can introduce spin polarization on the (Ti, V, Cr, Co, Cu, Zn)–BNNc which specifies that these surfaces may be used as magnetic-scavenging surface as a gas detector. Gibbs free energy based on IR spectroscopy for adsorption of CO molecules adsorption on the (Ti, V, Cr, Co, Cu, Zn)–BNNc have exhibited that for a given number of carbon donor sites in CO, the stabilities of complexes owing to doping atoms of Ti, V, Cr, Co, Cu, Zn can be considered as: CO →Cu–BNNc >> CO → Co–BNNc > CO → Cr–BNNc > CO → V–BNNc > CO → Zn–BNNc > CO → Ti–BNNc.

This study by using materials modeling approaches and decorating of nanomaterials with transition metals is supposed to introduce new efficient nanosensors in applications for selective sensing of carbon monoxide.

Intumescent coatings are nowadays a dominant passive system used to protect structural materials in case of fire. Due to their reactive swelling behaviour, intumescent coatings are particularly complex materials to be modelled and predicted, which can be extremely useful especially for performance-based fire safety designs. In addition, many parameters influence their performance, and this challenges the definition and quantification of their material properties. Several approaches and models of various complexities are proposed in the literature, and they are reviewed and analysed in a critical literature review.

Analytical, finite-difference and finite-element methods for modelling intumescent coatings are compared, followed by the definition and quantification of the main physical, thermal, and optical properties of intumescent coatings: swelled thickness, thermal conductivity and resistance, density, specific heat capacity, and emissivity/absorptivity.

The study highlights the scarce consideration of key influencing factors on the material properties, and the tendency to simplify the problem into effective thermo-physical properties, such as effective thermal conductivity. As a conclusion, the literature review underlines the lack of homogenisation of modelling approaches and material properties, as well as the need for a universal modelling method that can generally simulate the performance of intumescent coatings, combine the large amount of published experimental data, and reliably produce fire-safe performance-based designs.

Due to their limited applicability, high complexity and little comparability, the presented literature review does not focus on analysing and comparing different multi-component models, constituted of many model-specific input parameters. On the contrary, the presented literature review compares various approaches, models and thermo-physical properties which primarily focusses on solving the heat transfer problem through swelling intumescent systems.

The presented literature review analyses and discusses the various modelling approaches to describe and predict the behaviour of swelling intumescent coatings as fire protection for structural materials. Due to the vast variety of available commercial products and potential testing conditions, these data are rarely compared and combined to achieve an overall understanding on the response of intumescent coatings as fire protection measure. The study highlights the lack of information and homogenisation of various modelling approaches, and it underlines the research needs about several aspects related to the intumescent coating behaviour modelling, also providing some useful suggestions for future studies.

Tribological research is complex and multidisciplinary, with many parameters to consider. As traditional experimentation is time-consuming and expensive due to the complexity of tribological systems, researchers tend to use quantitative and qualitative analysis to monitor critical parameters and material characterization to explain observed dependencies. In this regard, numerical modeling and simulation offers a cost-effective alternative to physical experimentation but must be validated with limited testing. This paper aims to highlight advances in numerical modeling as they relate to the field of tribology.

This study performed an in-depth literature review for the field of modeling and simulation as it relates to tribology. The authors initially looked at the application of foundational studies (e.g. Stribeck) to understand the gaps in the current knowledge set. The authors then evaluated a number of modern developments related to contact mechanics, surface roughness, tribofilm formation and fluid-film layers. In particular, it looked at key fields driving tribology models including nanoparticle research and prosthetics. The study then sought out to understand the future trends in this research field.

The field of tribology, numerical modeling has shown to be a powerful tool, which is both time- and cost-effective when compared to standard bench testing. The characterization of tribological systems of interest fundamentally stems from the lubrication regimes designated in the Stribeck curve. The prediction of tribofilm formation, film thickness variation, fluid properties, asperity contact and surface deformation as well as the continuously changing interactions between such parameters is an essential challenge for proper modeling.

This paper highlights the major numerical modeling achievements in various disciplines and discusses their efficacy, assumptions and limitations in tribology research.

The peer review history for this article is available at: https://publons.com/publon/10.1108/ILT-03-2023-0076/

Bisphosphonate (BP) medications can be applied to prohibit the damage of bone density and the remedy of bone illnesses such as osteoporosis. As the metal chelating of phosphonate groups are nearby large with six O atoms possessing the high negative charge, these compounds are active toward producing the chelated complexes through drug design method. BP agents have attracted much attention for the clinical treatment of some skeletal diseases depicted by enhancing of osteoclast-mediated bone resorption.

In this work, it has been accomplished the CAM-B3LYP/6–311+G(d, p)/LANL2DZ to estimate the susceptibility of SWCNT for adsorbing alendronate, ibandronate, neridronate and pamidronate chelated to two metal cations of 2Mg²⁺, 2Ca²⁺, 2Sr²⁺ through nuclear magnetic resonance and thermodynamic parameters. Therefore, the data has explained that the feasibility of using SWCNT and BP agents becomes the norm in metal chelating of drug delivery system which has been selected through alendronate → 2X, ibandronate → 2X, neridronate → 2X and pamidronate → 2X (X = Mg²⁺/Ca²⁺/Sr²⁺) complexes.

The thermodynamic results have exhibited that the substitution of 2Ca²⁺ cation by 2Sr²⁺ cation in the structure of bioactive glasses can be efficient for treating vertebral complex fractures. However, it has been observed the most fluctuation in the Gibbs free energy for BPs → 2Sr²⁺ at 300 K. Furthermore, Monte Carlo simulation has resulted by increasing the dielectric constant in the aqueous medium can enhance the stability and efficiency of BP drugs for preventing the loss of bone density and treating the osteoporosis.

According to this research, by incorporation of chelated 2Mg²⁺, 2Ca²⁺ and 2Sr²⁺ cations to BP drugs adsorbed onto (5, 5) armchair SWCNT, the network compaction would increase owing to the larger atomic radius of Sr²⁺ cation rather than Ca²⁺ and Mg²⁺, respectively.

Nanosensors have a wide range of applications because of their high sensitivity, selectivity and specificity. In the past decade, extensive and pervasive research related to nanosensors has led to significant progress in diverse fields, such as biomedicine, environmental monitoring and industrial process control. This led to better and more efficient detection and monitoring of physical and chemical properties at better resolution, opening new horizons in the development of novel technologies and applications for improved human health, environment protection, enhanced industrial processes, etc.

In this paper, the authors discuss the application of citation network analysis in the field of nanosensor research and development. Cluster analysis was carried out using papers published in the field of nanomaterial-based sensor research, and an in-depth analysis was carried out to identify significant clusters. The purpose of this study is to provide researchers to identify a pathway to the emerging areas in the field of nanosensor research. The authors have illustrated the knowledge base, knowledge domain and knowledge progression of nanosensor research using the citation analysis based on 3,636 Science Citation Index papers published during the period 2011 to 2021.

Among these papers, the bibliographic study identified 809 significant research publications, 11 clusters, 556 research sector keywords, 1,296 main authors, 139 referenced authors, 63 nations, 206 organizations and 42 journals. The authors have identified single quantum dot (QD)-based nanosensor for biological applications, carbon dot-based nanosensors, self-powered triboelectric nanogenerator-based nanosensor and genetically encoded nanosensor as the significant research hotspots that came to the fore in recent years. The future trend in nanosensor research might focus on the development of efficient and cost-effective designs for the detection of numerous environmental pollutants and biological molecules using mesostructured materials and QDs. It is also possible to optimize the detection methods using theoretical models, and generalized gradient approximation has great scope in sensor development.

The future trend in nanosensor research might focus on the development of efficient and cost-effective designs for the detection of numerous environmental pollutants and biological molecules using mesostructured materials and QDs. It is also possible to optimize the detection methods using theoretical models, and generalized gradient approximation has great scope in sensor development.

This is a novel bibliometric analysis in the area of “nanomaterial based sensor,” which is carried out in CiteSpace software.

The problem of environmental pollution is becoming increasingly severe, and international consensus confirms the need for eco-friendly consumption. Worldwide, the eco-friendly food market is booming, so understanding consumers’ motivations to purchase these foods is crucial. This paper aimed to construct a model explaining consumers’ intentions to purchase eco-friendly food by combining stimuli-organism-response (SOR) and signalling theories and exploring the mechanisms by which macro- and micro-signals impact perceptions of value and consumers’ subsequent willingness to purchase eco-friendly food.

An online questionnaire was distributed through the Qualtrics platform, and the completed questionnaires were collected in March and April 2023. The study used partial least squares structural equation modelling (PLS-SEM) to analyse the 331 valid responses received.

The results indicated that trustworthy eco-labels for high-quality and health-promoting products, as conveyed in macro signals, significantly enhanced consumers’ perceptions of functional value. The peer effect and a moderate level of food anthropomorphism conveyed in micro-signals substantially improved their perceptions of social value, whilst the perceived value of products significantly and positively influenced their purchase intentions.

This study explains consumers’ motivations to purchase eco-friendly products. This provides an explanation for the effect of macro- and micro-signals on value perceptions. By integrating the different dimensions of these signals to create a unified research perspective, the paper provides an integrated model, thereby filling a research gap concerning the influence of two-dimensional signals on purchase intention. By supporting eco-friendly food use, the paper contributes to environmental protection and sustainable development.

A highly selective cyanide phenoxazine-based fluorescence chemosensor POH was created to detect cyanide (CN) ions.

A malonitrile was added to a phenoxazine fluorophore to make this widely available chemosensor. By fluorescence spectroscopy, the sensor POH showed turn-off fluorescence emission for CN with 2:1 binding stoichiometry in CH₃CN/H₂O (90:10 v/v) medium.

The detection limits for CN were 9.8 × 10⁻⁹ M, which were much lower than WHO standards. NMR and FT-IR investigations backed up the suggested sensor POH mechanism.

The detection CN method should be applicable in a number of situations, where the CN anion for fresh water and drinking water has to be quickly and accurately analyzed.

The purpose of this study is to extract and characterize a novel natural dye from the leaves of Lannea coromandelica and the extraction with finding ways of dyeing cotton fabric using three mordants.

The colouring agents were extracted from the leaves of Lannea coromandelica using an aqueous extraction method. The extract was characterized using analysis methods of pH, gas chromatography-mass spectrometry (GC-MS), Fourier transform infrared (FTIR), ultraviolet-visible (UV-vis) and cyclic voltammetry measurement. The extract was applied to cotton fabric samples using a non-mordant and three mordants under the two mordanting methods. The dyeing performance of the extracted colouring agent was evaluated using colour fastness properties, colour strength (K/S) and colour space (CIE Lab).

The aqueous dye extract showed reddish-brown colour, and its pH was 5.94. The GC-MS analysis revealed that the dye extract from the leaves of Lannea coromandelica contained active chemical compounds. The UV-vis and FTIR analyses found that groups influenced the reddish-brown colour of the dye extraction. The cyclic voltammetry measurements discovered the electrochemical properties of the dye extraction. The mordanted fabric samples showed better colour fastness properties than the non-mordanted fabric sample. The K/S and CIE Lab results indicate that the cotton fabric samples dyed with mordants showed more significant dye affinities than non-mordanted fabric samples.

Researchers have never discovered that the Lannea coromandelica leaf extract is a natural dye for cotton fabric dyeing. The findings of this study showed that natural dyes extracted from Lannea coromandelica leaf could be an efficient colouring agent for use in cotton fabric.