In this paper, an electric vehicle routing problem with time windows and under travel time uncertainty (U-EVRW) is addressed. The U-EVRW aims to find the optimal proactive routing plan of the electric vehicles under the travel time uncertainty during the route of the vehicles which is rarely studied in the literature. Furthermore, customer time windows, limited loading capacities and limited battery capacities constraints are also incorporated. A new mixed integer programming (MIP) model is formulated for the proposed U-EVRW. In addition to the commercial CPLEX Optimizer version 20.1.0, a modified Clustering Search based Genetic algorithm (MCSGA) is developed as a solution method. Numerical tests are conducted on the one hand to validate the effectiveness of the proposed MCSGA and on the other hand to analyze the impact of travel time uncertainty of the electric vehicle on the solutions quality.

Auto accessories such as car covers provide an added extra in automotive styling both in the look and construction. Any fault in these components will reduce customer satisfaction and result in higher warranty expenses among manufacturers. Automotive sector as per IATF 16949 requirements requires a very effective and strong control of its processes to reduce the defects and enhance productivity. Thus, improved methods for defect identification and higher levels of quality assurance during production are critical issues of current concern. This research focuses on the use of Artificial intelligence (AI) in the automotive industry with an emphasis of using computer vision for superior improvement of quality KPIs. The purpose is to provide an efficient system and organizational approach to the further optimization of the end-of-line inspection of covers for vehicles, and to improve the efficiency of the identification of defects under IATF 16949 regulations. This study is unique in adopting a case based on smart splicing technology implemented in the cutting area of the automobile manufacturing lines. This paper simultaneously applies AI and IoT in order to understand its degree of influence in the definitive performance KPIs. Insignificance may be identified through the application of linear regression used to analyze the correlation between the applied technology and subsequent performance gains. Experimental outcome shows a significant decline on the number of defects that are identified at the last inspection process as well as an improvement on the rate of production. AI particularly contributed to enhancement of inspection processes thereby minimizing non-value adding activities and hence improving overall quality of the products. The current study also encourages manufacturers to adopt intelligent technologies since the AI technologies implemented within the IATF 16949 standards can boost the automotive production quality and decrease the costs and customer dissatisfaction. The automotive industry has changed today due to the implementation of IoT and AI in manufacturing, as this work has shown, with an exciting horizon of the constant automation process and increasing quality indications to deliver on the promise of the redefined definition of success in this industry.

The Diels-Alder cycloaddition of cyclopentadienone derivative 3-methyl-5,6,7,8-tetrahydroazulen-1(4H)-one with a series of maleimide derivatives is studied using Molecular Electron Density Theory at the B3LYP/6-311++G(d,p) computational level. Conceptual Density Functional Theory analysis predicts low reaction polarity, which is confirmed by global electron density transfer analysis at the transition structures. Topological analysis reveals the electron distribution and evolution of multiple covalent and non-covalent interactions at the transition structures. The results indicate that these Diels-Alder reactions follow an asynchronous one-step mechanism under kinetic control, favouring the endo product formation. Bonding Evolution Theory shows that the reaction mechanism can further be decomposed into five distinct bonding evolution phases. In addition, a molecular docking study is conducted to assess the antimicrobial potential of the reaction products against Escherichia coli and Staphylococcus aureus. An evaluation of the results of binding affinity and molecular interactions concludes that the products are viable as antimicrobial agents.

This study examines the reactivity of an intramolecular cyclization process involving benzastatin, a molecule derived from Streptomyces nitrosporeus, using density functional theory (DFT) with the B3LYP functional and the 6-311G(d,p) basis set. Parr indices, calculated by natural bond orbital (NBO) analysis, provide insight into the reactivity and chemical behavior of the system. In addition, the electron localization function (ELF) is used to analyze bond formation during the process. A molecular docking study highlights the pharmacological potential of benzastatin-derived alkaloids against Plasmodium falciparum, the malaria parasite, by targeting the key enzymes falcipain-2 and falcipain-3. The study elucidates the key interactions and binding affinities between the reaction products involved and these enzymes, supported by molecular dynamics simulations to study the stability of the ligand-protein complex over 50 ns. ADMET predictions suggest favorable pharmacokinetic profiles and low toxicity for the compounds, underlining their potential as antimalarial drug candidates.

Population growth and economic development have led to an increase in global energy consumption. Solar energy, a major renewable source, is essential to meeting human energy needs. This study, four new organic dyes (A1–A4) with a D–π–D–A structure using DFT and TD-DFT techniques for their potential application in dye-sensitized solar cells (DSSCs). The impact of π-bridge modifications of the A0 (reference molecule) on the structural, photovoltaic, optical and electronic properties was analyzed. The dyes showed band gaps (Egap) ranging from 2.4 to 3.5eV and absorption wavelengths (λ) from 420.16 to 627.4nm. Results suggest that the modification of the π-bridge of dye A0 enhanced intramolecular charge transfer (ICT). and improved hole injection. Theoretical open-circuit voltages (Voc) varied between 1.15 and 2.36 eV, while light harvesting efficiency (LHE) values ranged from 0.80 to 0.93. This study could effectively assist chemists in the synthesis of efficient dyes for DSSCs.

The (3+2) cycloaddition reactions of 2-diazopropane with derivatives of 5-hydroxy-3-methyl-1,5-dihydropyrrol-2-one were investigated using Molecular Electron Density Theory. Calculations were performed at the wB97XD/6-311++G(d,p) level of theory. Conceptual Density Functional Theory indices revealed a low polar character for these reactions, supported by a minimal global electron density transfer at the transition structures, which were classified as forward electron density flux processes. The Electron Localization Function analysis identified 2-diazopropane as a pseudo(mono)radical three-atom component. It further indicated that bond formation does not start at the transition structures. Mechanistically, these reactions proceed via an asynchronous one-step mechanism, ultimately leading to products that are kinetically favored. Furthermore, molecular docking studies were conducted to evaluate the antifungal potential of the reaction products against pathogenic fungal strains, Candida albicans and Aspergillus fumigatus. The docking analysis assessed binding affinities and characterized molecular interactions between the proposed compounds and critical fungal proteins, highlighting their potential as antifungal agents.

Dye-sensitized solar cells (DSSCs) offer several advantages over traditional silicon-based solar cells, such as lower cost, versatility, and transparency. Titanium dioxide (TiO2) is widely used as a photocatalyst in DSSCs due to its chemical stability, high photocatalytic activity, photostability, and non-toxicity. This study provides a computational analysis of the geometric, electronic, optical, and photovoltaic properties of ten novel dyes using Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT). To our knowledge, these dyes have not been previously explored in the literature. Our findings indicate that structural modifications can significantly enhance the electronic, optical, and photovoltaic properties of these dyes. The B3LYP functional was identified as the most effective for predicting the geometric and electronic properties, while TD-DFT calculations with the CAM-B3LYP functional and the 6-31G(d,p) basis set accurately predicted the absorption properties. The absorption maxima of the dyes ranged from 427.82 nm to 755.93 nm, with strong UV-Vis absorption attributed to delocalized π-π* transitions. The calculated band gaps varied from 1.928 eV to 2.425 eV, showing that increased conjugation leads to reduced band gaps and improved dye performance. Open-circuit voltage (Voc) values for TiO₂ ranged from 0.893 eV to 1.38 eV, suggesting good potential for efficient electron injection into the TiO2 conduction band. In conclusion, the ten novel dyes studied exhibit significant potential for use in DSSCs, and the theoretical methods employed here offer a reliable framework for predicting the properties of other materials. This approach can guide the development of new materials designed to improve the performance of DSSCs.

In the present work, an enaminedione 2 was easily obtained in excellent yield (92 %) by the N-N exchange reaction of DAMFA (diethylaminomethylenehexafluoroacetylacetone) 1 with ethyl glycinate hydrochloride using the Michael 1,4-addition/elimination approach. The obtained compound 2 was used as a precursor in the development of a new synthesis of 3-trifluoromethyl pyrrole 3 and 4-trifluoromethyl-(1H)-2-pyridinone 4. A mechanism involving nucleophilic substitution and intramolecular cyclization is proposed. The obtained compounds were identified and confirmed by Fourier transform infrared spectroscopy, proton and carbon nuclear magnetic resonance spectroscopy, and high-resolution mass spectrometry. The results of the analyses are in good agreement with the proposed structures of the synthesized compounds.

A series of new benzimidazole phosphonate derivatives was obtained via nucleophilic addition of triethyl phosphite to the imine of the imidazole subgroup under solvent-free conditions. Structures of the formed products were confirmed using spectroscopic data (ATR-FTIR, ¹H-NMR, ¹³C-NMR, and MS). The antimicrobial profiles of the synthesized compounds were examined, and promising activities against Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa, and Candida albicans were revealed, showing significant inhibition zone diameters ranging from 13 to 17 mm. Alongside these experimental findings, in silico investigations were conducted using ADMET characteristics, which showed a positive pharmacokinetic profile and provided valuable information on potential interactions with target molecules. Besides, docking studies against tested microorganisms revealed further insights on the compounds’ binding interactions with the active sites. Finally, DFT analysis was performed to shed light on the synthesis of novel molecules.

This theoretical study investigates the adsorption of eco-friendly tannins on cellulose surfaces as a means to develop sustainable wood adhesives with reduced formaldehyde emissions. Conceptual density functional theory calculations reveal the global and local chemical reactivity parameters governing the interaction between tannins and wood substrates. Monte Carlo simulations explore the configuration space of substrate adsorbate, while molecular dynamics simulations elucidate the binding strength and stability of tannins. The results demonstrate that tannins adsorb parallel to the cellulose surface, driven by donor-acceptor interactions. The adsorption energy calculations reveal spontaneous adsorption, with prodelphinidin exhibiting the strongest adsorption energy. This research provides valuable insights into the adsorption behavior of tannins and contributes to the development of eco-friendly wood adhesives that mitigate formaldehyde emissions.