Theoretical Techniques Research Articles

Synthesis, structural, multitargeted molecular docking analysis of anti-cancer, anti-tubercular, DNA interactions of benzotriazole based macrocyclic ligand

Biologically important macromolecule 1, 1′, 3, 3′ Bis − [2,3,5,6-Tetramethyl-p-phenylenebis(methylene)] dibenzotriazlinium dibromide hydrate (BTD) was synthesized and characterized using FT-IR, NMR and single-crystal XRD (SCXRD). SCXRD revealed that the compound was crystallized as a monoclinic system and associated through weak intermolecular interactions like H-bonding and π- π stacking interactions. These weak intermolecular interactions in BTD were studied using Crystal Explorer and Gaussian. The calculated energies for the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO) showed the stability and reactivity of the title compound. Molecular electrostatic potential (MEP) surface analysis was used to investigate the crystal’s nucleophilic and electrophilic reactive sites. The molecular shape and intermolecular interactions in the crystal structure were determined using Hirshfeld surface analysis and fingerprint plots. Anticancer, anti-bacterial and DNA binding ability of BTD were investigated by experimental and theoretical techniques. The obtained results suggest that BTD possesses better anti-cancer, anti-bacterial and DNA binding abilities. The mode of action of antibiotic and anticancer approach was discussed. This provides promising therapeutic advantages for further development.

Experimental and theoretical study on high-temperature creep of VT6 titanium alloy under multi-axial loading conditions

In the framework of damage mechanics, we discuss a new mathematical model that describes the kinetics of the stress–strain state and damage accumulation during material degradation by the mechanism of long-term strength under complex multiaxial stress state. An experimental and theoretical technique is proposed for determination of material parameters and scalar constitutive functions for damaged media based on specially set experiments on laboratory specimens. The results of experimental studies and numerical simulations of short-term high-temperature creep of VT6 titanium alloy under uniaxial and multiaxial loading are presented. Numerical results are compared with the data obtained through experiments. Particular attention is paid to simulating the process of unsteady creep for complex deformation modes, accompanied by rotation of main areas of stress, strain and creep strain tensors. It is shown that the developed version of the constitutive relations of the damaged media enables us to describe the processes of unsteady creep and long-term strength of structural alloys under multiaxial stress with the accuracy sufficient for engineering calculations.

Preparation of corrosion inhibitor from natural plant for mild stil immersed in an acidic environmental: experimental and theoretical study

In the present study, the inhibition performance of some medicinal plants (i.e. Yarrow, Wormwood, Maurorum, Marjoram, and Ribes rubrum) was theoretically and experimentally investigated for mild steel immersed in 1M HCl. In this way, the obtained extracts characterized by Fourier transform infrared spectroscopy (FT-IR) and the electrochemical and theoretical techniques were used to study the inhibition mechanisms of the extracts for the immersed electrode in the acidic solution. In addition, the microstructure of the electrode surface immersed in the blank and inhibitor-containing solutions characterized by field emission scanning electron microscopy (FE-SEM), and Violet-visible (UV–Vis) spectroscopy was used to confirm the adsorption of the compounds on the electrode surface. The obtained electrochemical results revealed that the inhibition performance of the green inhibitors increased by increasing their dosage in the electrolyte. In addition, it was proved that Marjoram plant extract possessed the most inhibition efficiency (up to 92%) among the under-studied herbal extracts. Marjoram extract behaved as a mixed-type inhibitor in the hydrochloric acid solution, and the adsorption process of the extract on the steel surface followed the Langmuir adsorption model. Adsorption of the compounds on the steel surface was also studied using density functional theory (DFT), and it was found that the protonated organic compounds in the extract have a high affinity for adsorption on the electrode surface in the acidic solution.

Variable-frequency phase-shifting algorithm with least-squares iteration for hybrid errors reduction under structured-light illumination

In this paper, a novel variable-frequency phase-shifting algorithm is proposed to reduce hybrid errors under structured-light illumination, which combines a least-squares iteration with regularization processing. Theoretical formulas and related calculation techniques for the variable-frequency fringe model are respectively derived and proposed considering phase-shifting errors, temporal intensity fluctuations and Gamma distortion. From the perspective of theoretical model, it is successfully verified and implemented to establish a minimal and sufficient system of equations using a least number of fringe patterns. To tackle the challenge of solving numerous unknown parameters in the derived model caused by these sources, a grouped step-by-step strategy is adopted during the least-squares iteration process. Error point determination and compensation tricks are further developed to reduce the phase jump problem caused by underdetermined solution. A Gamma prediction technique based on bi-frequency single-frame fringe patterns is also put forward to enhance the accuracy of phase retrieval results. Corresponding simulation and experimental results have demonstrated that the proposed algorithm with attractive potentiality can achieve a significant enhancement in accuracy using the least number of phase-shifting fringe patterns (taking bi-frequency two-step as an example in this study) compared to other existing competitive techniques.

Torsion Effects Beyond the δ Bond and the Role of π Metal-Ligand Interactions.

Previous studies on bimetallic paddlewheel compounds have established a direct correlation between metal-metal distance and ligand torsion angles, leading to the rule that higher torsion results in longer metal-metal bond distances. Here, the new discovery based on diarylformamidinateRu₂⁵⁺ paddlewheel compounds [Ru2Cl(DArF)4]that show an opposite behavior is reported: higher torsions lead to shorter metal-metal distances. This discovery challenges the assumption that internal rotation solely impacts the δ bond. By combining experimental and theoretical techniques, it is demostrated that this trend is associated with previously overlooked π metal-ligand interactions. These π metal-ligand interactions are a direct consequence of the paddlewheel structure and the conjugated nature of the bidentate ligands. This findings offer far-reaching insights into the influence of equatorial ligands and their π-conjugation characteristics on the electronic properties of paddlewheel complexes. That this effect is not exclusive of diruthenium compounds but also occurs in other bimetallic cores such as ditungsten or dirhodium is demonstrated, and with other ligands showing allyl type conjugation. These results provide a novel approach for fine-tuning the properties of these compounds with significant implications for materials design.

Exploring Family Lifestyle: How Families Embrace the Teachings of the Holy Quran in Firoz-Koh City, Afghanistan

The article delves into the family lifestyle through the lens of the Qur'an, employing a descriptive-analytical approach that integrates religious, moral, social, and intellectual dimensions with insights from sociology. It adopts a qualitative approach, employing structured individual interviews and narrative analysis as the primary methods of data collection. The research population comprises the families of Firoz-Koh City, with a sample size of 18 family members selected through random sampling. Information gathered includes the number of children, occupation, and age of marriage. Data analysis is conducted using theoretical coding techniques. The findings reveal the pivotal role of "lifestyle" as a fundamental aspect of human societies, encompassing various dimensions of human life. Furthermore, the Holy Quran, as a guiding force, emphasizes the importance of lifestyle in directing human behaviour. The Quran's comprehensive nature addresses humanity's needs for growth and perfection. This article highlights the significance of the family within the framework of the Holy Quran and identifies Quranic indicators of an ideal family lifestyle across religious, moral, social, and intellectual dimensions. Additionally, the study examines the detrimental factors hindering the pursuit of this Quranic lifestyle within families.

“I Don’t Want to Compete Anymore”: Using Self-Determination Theory and Motivational Interviewing to Help an Athlete Figure out What’s Next

Using a strong framework to help athletes undergoing a sport transition is important to ensure the process is as smooth and supportive as possible. Self-determination theory (SDT) and motivational interviewing (MI) are complementary paradigms that can help athletes navigate complex situations, like a sport transition, by taking a person-centered approach and focusing on autonomously selected goals. Theoretical elements and techniques of SDT and MI are reviewed, and used to illustrate how a mental performance consultant can help an athlete experiencing a sport-transition clearly define and work toward a goal that reflects their needs.

Design of New Ecofriendly Schiff Base Inhibitors for Carbon Steel Corrosion Protection in Acidic Solutions: Electrochemical, Surface, and Theoretical Studies.

Corrosion poses a significant problem for several industrial sectors, inducing continuous research and development of corrosion inhibitors for use across a wide range of industrial applications. Here, we report the effectiveness of three newly developed Schiff bases derived from amino acids and 4-aminoacetophenone, namely, AIP, AMB, and AImP, as environmentally friendly corrosion inhibitors for Q235 steel in hydrochloric acid using electrochemical and surface analyses, in addition to theoretical techniques. The electrochemical findings of potentiodynamic polarization (PDP) demonstrated that the explored compounds serve as mixed-type inhibitors and can effectively suppress steel corrosion, with maximal protection efficiencies of 93.15, 96.01, and 77.03% in the presence of AIP, AMB, and AImP, respectively, at a concentration of 10 mM. The electrochemical impedance spectroscopy (EIS) and polarization results confirmed the growth of a durable protective barrier on the steel surface in the existence of the inhibitors, which is responsible for decreasing the metallic dissolution. Results were further supported by scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), UV-vis, and Fourier transform infrared (FTIR), which ascribed the development of inhibitor-adsorption films on the steel surface. The results of EDS and XPS analyses demonstrated the existence of the distinctive elements of the inhibitors on the metallic surface. Furthermore, density functional theory (DFT) calculations and Monte Carlo (MC) simulations showed the electronic structure of the examined inhibitors and their optimized adsorption configurations on the steel surface, which helped in explaining the anticorrosion mechanism. Finally, the theoretical and experimental findings exhibit a high degree of consistency.

Burst pressure prediction of carbon/natural fiber and hybrid composite pressure vessels by theoretical and numerical analysis

This study utilized finite element modeling to assess the stress and burst strength of a composite pressure vessel (CPV). The fiber type and its sequences were considered while developing the best CPV. The stress produced inside the CPV may cause damage to the vessel as well as loss of life and property. Therefore, it is critical to guarantee that the CPV's stress output does not surpass the vessel material's maximum allowable stress value. The primary goal of this research is to investigate the stresses induced in composite pressure vessels and then examine the stress using three different solutions: von Mises, Tresca, and ASSY. The theoretical burst strength is first established, and then a numerical solution is developed using ABAQUS. To confirm the correctness of FEA, the outcomes of the theoretical technique and the finite element method are compared. The six-layer carbon fiber-reinforced CPV shows twelve times higher burst strength than four layers but an equal thickness of jute fiber-based CPV. On the other hand, the hybrid combination of CPV (jute and carbon) shows a strength improvement over jute fiber based CPV by almost four times. Other jute fiber-based hybrid CPVs with glass, banana, and aluminum foil show very comparable strength relative to only jute CPV. This study's primary goal is to examine the failure phenomena and burst strength of thin, cylindrical pressure vessels.

Neutron and gamma-ray shielding effectiveness of novel polyaniline composites

This study uses experimental, theoretical, and Monte Carlo simulation techniques to investigate the neutron and gamma-ray shielding performances of polyaniline-based composites filled with different amounts of formic acid, boron nitride, and boric acid. The radiation shielding performances of composites were evaluated at neutron energies of 0.025 eV, 1 keV, and 10 MeV, and gamma-ray energy of 662 keV. The study found that the composite material made of polyaniline and boron nitride with a higher percentage of boron has better thermal neutron shielding properties than other polyaniline composites. The research also showed that a polyaniline-boric acid composite with a thickness of 1.6 mm can reduce thermal neutrons by 64.5%. As a result, the composite containing equal amounts of polyaniline and boric acid was identified as the most promising material for shielding. The macroscopic cross-sections of neutrons and mass attenuation coefficients of gamma-rays were found to have expanded uncertainties up to 13.47% and 7.11%, respectively. The factors contributing to the uncertainty of the experimental, theoretical, and simulation results were identified, evaluated, and shown how to include uncertainty components in the uncertainty budget.

Combined Strategies Enable Highly Selective Light Olefins and para-Xylene Production on Single Catalyst Bed.

Achieving multiple high-value-added chemical production through novel reaction processes and shape-selective catalytic strategy is the key to realizing efficient low-carbon catalytic processes. In this work, a methanol-toluene coreaction system was developed, and combined control strategies of reaction pathway guidance and shape-selective catalysis were applied for the successful production of light olefins and para-xylene on single HZSM-5 catalyst bed. Cofeeding toluene additionally provides reactive and flowing aromatic hydrocarbon pool species that change the dominant reaction pathway in the complex network of the methanol reaction on HZSM-5 and promote the formation of ethylene. For the first time, the key reaction intermediates methylmethylenecyclodiene are directly captured and identified by experimental and theoretical techniques. This helps to propose the catalytic cycle for the dominant generation of ethylene and, more importantly, enriches the methanol-to-hydrocarbons (MTH) chemistry and hydrocarbon pool mechanism. Furthermore, 0.4HZSM-5@S-1-CLD, an optimized HZSM-5 catalyst modified by the silicalite-1 epitaxial growth followed by silanization approach, realizes highly selective production of light olefins (especially ethylene) and para-xylene, while excellent reactant activity is maintained. This highly efficient coreaction route gives an important leading significance in synthesizing the raw materials for the polyolefin and polyester industries. The establishment of the combined control strategies provides a model for the joint production of multiple target chemicals in complex catalytic processes.

The mechanism of room‐temperature oxidation of a HF‐etched Ti3C2TxMXene determined via environmental transmission electron microscopy and molecular dynamics

AbstractThe oxidation chemistry of two‐dimensional transition metal carbide MXenes has brought new research significance to their protection and application. However, the oxidation behavior and degradation mechanism of MXenes, in particular with time under oxygen conditions at room temperature, remain largely unexplored. Here, several experimental and theoretical techniques are used to determine a very early stage of the oxidation mechanism of HF‐etched Ti3C2Tx (a major member of MXenes and Tx = surface functional groups) in an oxygen environment at room temperature. Aberration‐corrected environmental transmission electron microscopy coupled with reactive molecular dynamics simulations show that the crystal plane‐dependent oxidation rate of Ti3C2Tx and oxide expansion are attributed to differences in the coordination and charge of superficial Ti atoms, and the existence of the channels between neighboring MXene layers on the different crystal planes. The complementary x‐ray photoelectron spectroscopy and Raman spectroscopy analyses indicate that the anatase and a tiny fraction of brookite TiO2 successively precipitate from the amorphous region of oxidized Ti3C2Tx, grow irregularly and transform to rutile TiO2. Our study reveals the early‐stage structural evolution of MXenes in the presence of oxygen and facilitates further tailoring of the MXene performance employing oxidation strategy.

Dance Pedagogy used by Physical Education Teachers in Enhancing Skill Acquisition, Mastery and Self-Image

Effective teaching practices in dance cover a variety of theoretical and practical approaches and techniques and individual teaching and learning styles. This study focused on dance pedagogy used by physical education teachers in enhancing skill acquisition, mastery, and self-image. Specifically, the study investigated the extent of the use of dance pedagogy by physical education teachers in five teacher education institutions to enhance skill acquisition, mastery, and self-image. The total number of participants of the study was twenty-three (23) wherein fifteen (15) were females and eight (8) males and with experiences in teaching ranging from 1 to 25 years. A questionnaire comprising 65 items that exemplify the sixteen dance teaching guidelines for strengthening students' dance skill acquisition, knowledge, and self-image was used to gather data supported by classroom observation. The items were adapted from the sixteen guidelines for teaching and learning identified by Mainwaring and Krasnow, which were categorized into three major areas: process and goals, influences that affect dancers' progress, and structure and content of the class. The data were treated using descriptive statistical tools. The results showed that the physical education teachers always practice dance pedagogies that enhance dance skill acquisition, mastery, and self-image. Dance pedagogies are needed to maximize the potential of every learner who wants to progress and become their best.

Unveiling the potent corrosion-inhibiting power of Ammophila arenaria aqueous extract for mild steel in acidic environments: An integrated experimental and computational study

Plant extracts have emerged as potent inhibiting compounds for metallic corrosion, offering numerous advantages including simple accessibility, low toxicity, eco-friendliness, biocompatibility, effectiveness, and renewability. In this study, the potential of Ammophila arenaria extract as a green corrosion inhibitor for mild steel in 1.0 M HCl over the concentration range of 25–700 ppm was evaluated, using various electrochemical analyses such as Open circuit potential (OCP), potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS). Results revealed a notable reduction in the corrosion rate of steel, particularly at 700 ppm, where Ammophila arenaria extract demonstrated its highest inhibition efficiency, reaching 83.67% for polarization and 84.32% for EIS. The cathodic and anodic polarization curves indicated that the aqueous extract of Ammophila arenaria functions as a mixed-type inhibitor. The thermodynamic analysis revealed a negative Gibbs free energy value (∆Gads°), suggesting spontaneous physisorption as the predominant adsorption mechanism. To delve into the inhibition mechanism at the molecular level, the surface morphology of mild steel exposed to 1.0 M HCl solutions, both in the absence and presence of Ammophila arenaria aqueous extract, was scrutinized through Scanning Electron Microscopy (SEM) and Atomic Force Microscopy (AFM). Theoretical techniques, including Quantum Calculation Theory, Non-Covalent Interaction (NCI), and Atom In Molecule (QTAIM), were concurrently employed, providing valuable insights into molecular-level interactions. Remarkably, the computational studies complemented and corroborated the experimental data. These comprehensive results significantly contribute to the understanding of Ammophila arenaria extract's corrosion inhibiting properties, endorsing its potential as a sustainable and environmentally friendly corrosion inhibitor suitable for diverse industrial applications. The synergistic integration of experimental and computational approaches establishes a robust foundation for future endeavors in the field of green corrosion inhibitors.

A Behaviour Change Analysis of Safer Sleep Interventions for Infants at Risk of Sudden and Unexpected Death

AbstractRates of sudden unexpected death in infancy have been found to occur disproportionately amongst families living in the most deprived neighbourhoods. This suggests that standard safer sleep messaging may not be effective for this population and that research is required to identify ways of working that are better associated with behavioural change in parents with children at increased risk of SUDI. In this study, we aimed to explore the behavioural change components and mechanisms of action of safer sleep interventions for families with children at increased risk of SUDI. We conducted an analysis of the literature on safer sleep interventions using the COM‐B model, Theoretical Domains Framework and Behavioural Change Technique Taxonomy. All interventions targeted parents' capability; 15 interventions targeted parents' opportunity; and six interventions targeted parents' motivation to engage in safer sleep practices. Nineteen behavioural change techniques were identified. The focus of practitioners may need to shift from solely the delivery of safer sleep information towards working with parents to understand their capability, opportunity and, in particular, motivation to engage in safer sleep practices, identified as being a key driver of behaviour in this population.

THEORETICAL FRAMEWORK ON TEACHING AND UPBRINGING IN MATHEMATICS WITH DIGITAL EDUCATIONAL RESOURCES (DERS)

Utilizing Digital Educational Resources (DERs) in math instruction is a significant subject in current educational discussions. This thesis explores the theoretical underpinnings, techniques, and possible effects of using Distributed Energy Resources (DERs) to improve the instruction and development of students in mathematics.

CLIMATE PLANNING AND LOCAL GOVERNMENT: ACTORS AND CLIMATE CHANGE MEASURES

Urban development based on anthropogenic systems led to evident urban transformations on a global and local scale. Climate change is the product of these transformations, characterized by weather patterns and ecological systems alterations. These alterations cause impacts on urban dynamics, which generate severe social consequences. It becomes imperative to assume the inevitability of the climate phenomenon and adopt a new management model with adaptation and mitigation actions. The research addresses the climatic phenomenon in Ecuador, specifically in the urban area of Riobamba, emphasizing its planning instruments. The objective is to recognize the scope of local instruments and plans related to climate change and to identify actors involved through a map of actors according to their level of engagement and support for climate change action. The research contemplates a descriptive methodology with a qualitative approach using theoretical and argumentative techniques. The research considers documentary and fieldwork through methods such as documentary analysis, unstructured observation, in-depth interviews with strategic actors, case studies, and self-completed perception surveys of available subjects, corresponding to an exploratory and descriptive level. The results show that the local government did not consider initiatives aimed at climate planning and, despite programs and projects that seek to solve environmental problems, they need to be developed in detail or linked as measures against climate change.

Additive-rejuvenated anions (De)intercalation into graphite cathode enables optimum dual-ion battery

Cathode-electrolyte interphase (CEI) has particular function in maintaining electrolyte and cathode stability. However, the CEI will also cause some negative effects on ion transport. It is crucial for optimizing the structure of CEI through additives in the electrolyte to improve the electrode reaction. In this study, we proposed using C3H3FO3 (FEC) as an additive to optimize an aqueous LiTFSI (bistrifluoromethanesulfonimide lithium salt) electrolyte. The incorporation of FEC modified the solvation structure of TFSI–, inhibit the formation of CEI with thicker size, thereby facilitating the intercalation of TFSI– into the selected graphite cathode. Consequently, the graphite's discharge capacity was doubled, reaching 47 mAh g−1. The influence of TFSI– solvation structure on CEI formation was further studied by the emerging correlative SEM, Raman imaging and TOF-SIMS techniques and theoretical calculation techniques. Using this optimization strategy, we successfully constructed an aqueous dual-ion battery using C24H10N2O4 and graphite as the anode and cathode with an impressive potential window of 2.55 V, which delivered the energy density of 66 Wh kg−1 at the power density of 128 W kg–1.

Toward Certified Robustness of Distance Metric Learning.

Metric learning aims to learn a distance metric such that semantically similar instances are pulled together while dissimilar instances are pushed away. Many existing methods consider maximizing or at least constraining a distance margin in the feature space that separates similar and dissimilar pairs of instances to guarantee their generalization ability. In this article, we advocate imposing an adversarial margin in the input space so as to improve the generalization and robustness of metric learning algorithms. We first show that the adversarial margin, defined as the distance between training instances and their closest adversarial examples in the input space, takes account of both the distance margin in the feature space and the correlation between the metric and triplet constraints. Next, to enhance robustness to instance perturbation, we propose to enlarge the adversarial margin through minimizing a derived novel loss function termed the perturbation loss. The proposed loss can be viewed as a data-dependent regularizer and easily plugged into any existing metric learning methods. Finally, we show that the enlarged margin is beneficial to the generalization ability by using the theoretical technique of algorithmic robustness. Experimental results on 16 datasets demonstrate the superiority of the proposed method over existing state-of-the-art methods in both discrimination accuracy and robustness against possible noise.

Controlled assembly of novel Fe2O3/MgFe2O4 nanotubular array structures for rapid detection of dibutylamine

The development of an efficient, fast, and real-time sensor for detecting dibutylamine (C8H19N) gas remains challenging. In this study, a simple controllable and environmentally friendly solvothermal method was used to construct novel Fe2O3/MgFe2O4 nanotube array structures with heterointerfaces. The array structure exhibits a relatively large specific surface area and high-activity heterointerfaces. These features greatly promote the diffusion and adsorption of gas molecules onto the sensitive layer, effectively increasing the surface-adsorbed oxygen species and active sites of the sensing material. The sensing performance of the Fe2O3/MgFe2O4 array structure for C8H19N gas is greatly improved due to the synergistic effect of these multiple factors. The sensor showed a high response of 92.6 to 100 ppm C8H19N at 170 °C, with a short response time of 3.6 s and an ultra-low detection limit of 10 ppb. The sensitization mechanism of Fe2O3/MgFe2O4 to C8H19N was investigated by combining theoretical calculations and experimental techniques. This study broadens the application of gas sensors for the detection of volatile organic compounds (VOCs).