Search results

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.

The main purpose of the present work is to introduce two new Schiff bases as corrosion inhibitors (CIs) for carbon steel (CS). The anti-corrosion performance of these Schiff bases having N and S heteroatoms in their structures was investigated and compared in 2 M HCl electrolyte. The inhibitory activity of these Schiff bases was also assessed.

Common electrochemical assays like potentiodynamic polarization and electrochemical impedance measurements were used to evaluate the ability of compounds in reduction of the rate of corrosion. Quantum chemical calculations (QCCs) were also used to examine the corrosion inhibitive and the process related to the electrical and structural characteristics of the molecules acting as CIs.

The electrochemical measurements indicate that both Schiff bases acted as the efficient CIs of CS in 2 M HCl electrolyte. The adsorption of the Schiff base on the surface of the CS caused the corrosion to be inhibited. The change of Gibbs energies indicated that both physical and chemical interactions are involved in the adsorption of NNS and SNS on CS surfaces. The predicted QCCs of the CIs neutral and positively charged versions were well-aligned with those obtained by electrochemical experiments.

Using electrochemical experiments and quantum chemical modelings, two new Schiff bases, N-2-((2-nitrophenyl)thio)phenyl)-1-(pyrrole-2-yl)methanimine (NNS) and N-2-((2-nitrophenyl)thio)phenyl)-1-(thiophen-2-yl)methanimine (SNS), were evaluated as anti-corrosion agents for CS in 2 M HCl electrolyte. The DFT calculations were considered to compute the quantum chemical parameters of the inhibitors.

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.

The theoretical findings serve as a foundation for further research into understanding sulfide-based solid-state electrolytes, ultimately advancing the progress of all-solid-state batteries.

The electronic properties of Li₇P₃S₁₁ are thoroughly explored through first-principles calculations.

This investigation encompasses the intricate atom-dominated valence and conduction bands, spatial charge density distribution and the breakdown of atom and orbital contributions to van Hove singularities. Additionally, the compound’s wide and discrete energy spectra reflect the substantial variations in bond lengths and its highly anisotropic geometric structure. The complex and nonuniform chemical environment indicates the presence of intricate hopping integrals.

This study provides valuable insights into the critical multiorbital hybridizations occurring in the Li-S and P-S chemical bonds. To validate the theoretical predictions, experimental techniques can be employed. By combining theoretical predictions with experimental data, a comprehensive understanding of the geometric and electronic characteristics of Li₇P₃S₁₁ can be achieved.

Gallic acid is a substance that is widely found in nature. Initially, it was only used as a corrosion inhibitor to retard the rate of corrosion of metals. In recent years, with intensive research by scholars, the modification of coatings containing gallic acid has become a hot topic in the field of metal protection. This study aims to summarize the various preparation methods of gallic acid and its research progress in corrosion inhibitors and coatings, as well as related studies using quantum chemical methods to assess the predicted corrosion inhibition effects and to systematically describe the prospects and current status of gallic acid applications in the field of metal corrosion inhibition and protection.

First, the various methods of preparation of gallic acid in industry are understood. Second, the corrosion inhibition principles and research progress of gallic acid as a metal corrosion inhibitor are presented. Then, the corrosion inhibition principles and research progress of gallic acid involved in the synthesis and modification of various rust conversion coatings, nano-coatings and organic resin coatings are described. After that, studies related to the evaluation and prediction of gallic acid corrosion inhibition on metals by quantum chemical methods are presented. Finally, new research ideas on gallic acid in the field of corrosion inhibition and protection of metals are summarized.

Gallic acid can be used as a corrosion inhibitor or coating in metal protection.

There is a lack of research on the synergistic improvement of gallic acid and other substances.

The specific application of gallic acid in the field of metal protection was summarized, and the future research focus was put forward.

To the best of the authors’ knowledge, this paper systematically expounds on the research progress of gallic acid in the field of metal protection for the first time and provides new ideas and directions for future research.

This paper aims to investigate the corrosion inhibition ability of 4–(4-nitrophenyl) thiazol-2-amine (NPT) on the copper in 1 M HCl.

The corrosion inhibitory ability of NPT on the copper in 1 M HCl was studied by electrochemical impedance spectroscopy, scanning electron microscopy and atomic force microscopy. Theoretical calculations (molecular dynamics simulation, density functional theory and the nucleus independent chemical shift [NICS] as aromaticity indicator of the molecule) were also performed.

The corrosion inhibition efficacy of this compound was about 80%. Nyquist plots display a small arc contributed to the film or oxide layer resistance and a large loop associated with charge transfer resistance. The inhibitor adsorption was under Langmuir’s adsorption model. ΔG⁰_ads values point to the presence of physical and chemical adsorption. Results of quantum chemical calculations showed that NPT has better interaction with copper than NPTH⁺. NICS of NPT in benzene or thiazole rings was less negative compared to NICS of NPTH⁺. Thus NPT shows less aromaticity compared with NPTH⁺, showing NPT can have better interaction with copper than NPTH⁺. NPT had more negative E_int value and more interactions with the Cu relative to NPTH⁺, this result was in agreement with the results of quantum chemical calculations.

NPT is an efficient corrosion inhibitor for copper in HCl. Theoretical calculations showed that NPT can have better interaction with copper than NPTH⁺. The results of the theoretical studies were in good agreement with the experimental studies.