Sensing potential of C6N8 for ammonia (NH3) and nitrogen triflouride (NF3): A DFT study.

The detection of toxic gases (NH3 and NF3) in regulating and monitoring air quality in the atmosphere has drawn a lot of attention. Herein, we explored a novel material (C6N8) for the detection of the important but toxic gases (NH3 and NF3). We investigated the interactions of the NH3 and NF3 with C6N8 through DFT at B3LYP, ωB97XD, and non-DFT M06-2X. Counterpoise interaction energy values (Eint. cp.) of NH3@C6N8 and NF3@C6N8 are -0.45 eV and -3.51 eV (for B3LYP), -0.42 eV and 2.11 eV (for ωB97XD) and -0.44 eV and -3.41eV (for M06-2X), respectively. Complexes having the most stable configurations were then subjected to further analyses including frontier molecular orbitals, H-L gap, and conductivity of complexes. An increase in the H-L gap in complexes (NH3@C6N8 and NF3@C6N8) is observed. The conductivity of NH3@C6N8 and NF3@C6N8 decreases as compared to C6N8. A considerable change in dipole moment was seen in C6N8 before and after complex formation. This is because of the shifting of charge between C6N8 and gases (NH3 and NF3). CHELPG and NBO charge analysis were used to evaluate the amount of charge transfer between C6N8 and gases. These analyses demonstrate that NH3 and NF3 withdraw electron density from C6N8. It was found that NH3 tends to be physically adsorbed on C6N8 while NF3 adsorbs chemically on C6N8. NCI and QTAIM analyses were performed to investigate the kind of interactions between the surface (C6N8) and gases (NH3 and NF3). Furthermore, the recovery time of NH3@C6N8 and NF3@C6N8 shows that C6N8 can be a better choice for sensing NH3 and NF3 gases.

Designing of fluorine-substituted benzodithiophene-based small molecules with efficient photovoltaic parameters.

In this study, four hole-transporting materials (JY-M1, JY-M2, JY-M3, and JY-M4) are designed by modifying benzothiadiazole-based core with diphenylamine-based carbazole via acceptors through thiophene linkers. The designed molecules exhibited deeper HOMO energy with smaller energy gaps than the reference JY molecule which enhance their hole mobility. The absorption spectra of the JY-M1, JY-M2, JY-M3, and JY-M4 molecules are located at 380 nm to 407 nm in the gaseous phase and 397 nm to 433 nm in the solvent phase, which is red-shifted and higher than the reference molecule, demonstrating that designed molecules possess improved light absorption properties and enhanced effective hole transfer. The dipole moments of the designed molecules (14.74 D to 26.12 D) indicate a greater ability for charge separation, solubility and will be beneficial to produce multilayer films. Moreover, the results of hole reorganization energy (0.38198 eV to 0.45304 eV) and charge transfer integral (0.14315 eV to 0.14665 eV) of designing molecules show improved hole mobility and lower recombination losses compared to the JY molecule. Overall, we suggested that the structural modifications in the designed molecules contributed to their enhanced efficiency in converting light energy into electrical energy and have the potential for utilization in solar devices, paving the way for future advancements in the field of photovoltaics.

New insight into the dynamics of non-Newtonian Powell-Eyring fluid conveying tiny particles on Riga plate with suction and injection.

The purpose of the current work is to determine how a magnetic field, nonlinear thermal radiation, a heat source or sink, a Soret, and activation energy affect bio-convective nanofluid flow across a Riga plate in terms of heat transfer qualities. The major goal of this investigation is to enhance the heat transfer rate. The flow problem is demonstrated in the form of a collection of PDEs. Since the generated governing differential equations are nonlinear, we use a suitable similarity transformation to change them from partial to ODEs. The bvp4c package in MATLAB is used to numerically solve the streamlined mathematical framework. The impacts of numerous parameters on temperature, velocity, concentration, and motile microorganisms profiles are examined through graphs. Whereas, skin friction and Nusselt number are illustrated using tables. As the magnetic parameter values are raised, the velocity profile is seen to decrease and the temperature curve exhibits the opposite tendency. Additionally, the heat transfer rate expands as the nonlinear radiation heat factor is enhanced. Moreover, the outcomes in this investigation are more consistent and precise than in earlier ones.

Designing of phenothiazine-based hole-transport materials with excellent photovoltaic properties for high-efficiency perovskite solar cells (PSCs).

In this study, a series of highly efficient organic hole-transporting materials (HTMs) were designed using Schiff base chemistry by modifying a phenothiazine-based core with triphenylamine through end-capped acceptor engineering via thiophene linkers. The designed HTMs (AZO1-AZO5) exhibited superior planarity and greater attractive forces, making them ideal for accelerated hole mobility. They also showed deeper HOMO energy levels (-5.41 eV to -5.28 eV) and smaller energy band gaps (2.22 eV to 2.72 eV), which improved charge transport behavior, open-circuit current, fill factor, and power conversion efficiency of perovskite solar cells (PSCs). The dipole moments and solvation energies of the HTMs revealed their high solubility, making them suitable for the fabrication of multilayered films. The designed HTMs showed tremendous enhancements in power conversion efficiency (26.19 % to 28.76 %) and open-circuit voltage (1.43 V to 1.56 V), with higher absorption wavelength than the reference molecule (14.43 %). Overall, the Schiff base chemistry-driven design of thiophene-bridged end-capped acceptor HTMs is highly effective in enhancing the optical and electronic properties of perovskite solar cells.

Methoxy triphenylamine hexaazatrinaphthylene based small molecules as donor material for photovoltaic applications.

Organic solar cells (OSCs) are capturing huge interest because of their numerous benefits, which include transparency, flexibility, and solution processability. In current project, five new donor molecules (J1-J5) were designed by employing the strategy of end capped alteration of the acceptor moieties on the two sides of the reference molecule. The Methoxy Triphenylamine hexaazatrinaphthylene (MeO-TPA-HATNA) have been used as a reference molecule in this study. DFT and TD-DFT methods employing B3LYP/6-31G (d, p) functional has been applied to perform different analysis. Geometrical, and opto-electronic features of all tailored chromophores were investigated, and comparison was made with the reference J. Among all tailored molecules, J5 shows highest λmax (862 nm) with the least band gap of 1.28 eV. TDM and DOS analysis revealed the high rate of charge transfer. Further, reorganization energy calculations are also executed to examine the charge transfer features of the designed molecules. The results shows that J5 among all these molecules has the highest rate of charge carrier (electron and hole) mobility with least RE values and this molecule can be used as a promising donor material for OSCs with remarkable charge transferring properties. Furthermore, the designed materials showed a suitable HOMO along with higher LUMO energy levels with respect to PC61BM molecule and coupling the PC61BM acceptor with investigated donor molecules gives highly increased Voc (0.66-0.76 V) than reference molecule (0.49 V) and also the power conversion efficiency (PCE) is elevated to 15.09%. The outcomes of current theoretical research have demonstrated that the end capped alteration of different acceptor groups is an excellent strategy to get OSCs with desirable photovoltaic performance. As, all the newly created molecules (J1-J5) have exhibited outstanding electronic and optical properties therefore, these can be expectedly prove excellent material for creating high efficiency future organic photovoltaic devices.

Epitomizing biohydrogen production from microbes: Critical challenges vs opportunities.

Hydrogen is a clean and green biofuel choice for the future because it is carbon-free, non-toxic, and has high energy conversion efficiency. In exploiting hydrogen as the main energy, guidelines for implementing the hydrogen economy and roadmaps for the developments of hydrogen technology have been released by several countries. Besides, this review also unveils various hydrogen storage methods and applications of hydrogen in transportation industry. Biohydrogen productions from microbes, namely, fermentative bacteria, photosynthetic bacteria, cyanobacteria, and green microalgae, via biological metabolisms have received significant interests off late due to its sustainability and environmentally friendly potentials. Accordingly, the review is as well outlining the biohydrogen production processes by various microbes. Furthermore, several factors such as light intensity, pH, temperature and addition of supplementary nutrients to enhance the microbial biohydrogen production are highlighted at their respective optimum conditions. Despite the advantages, the amounts of biohydrogen being produced by microbes are still insufficient to be a competitive energy source in the market. In addition, several major obstacles have also directly hampered the commercialization effors of biohydrogen. Thus, this review uncovers the constraints of biohydrogen production from microbes such as microalgae and offers solutions associated with recent strategies to overcome the setbacks via genetic engineering, pretreatments of biomass, and introduction of nanoparticles as well as oxygen scavengers. The opportunities of exploiting microalgae as a suastainable source of biohydrogen production and the plausibility to produce biohydrogen from biowastes are accentuated. Lastly, this review addresses the future perspectives of biological methods to ensure the sustainability and economy viability of biohydrogen production.

In Silico Studies on Zinc Oxide Based Nanostructured Oil Carriers with Seed Extracts of Nigella sativa and Pimpinella anisum as Potential Inhibitors of 3CL Protease of SARS-CoV-2.

Coming into the second year of the pandemic, the acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and its variants continue to be a serious health hazard globally. A surge in the omicron wave, despite the discovery of the vaccines, has shifted the attention of research towards the discovery and use of bioactive compounds, being potential inhibitors of the viral structural proteins. The present study aimed at the green synthesis of zinc oxide (ZnO) nanoparticles with seed extracts of Nigella sativa and Pimpinella anisum-loaded nanostructured oil carriers (NLC)-using a mixture of olive and black seed essential oils. The synthesized ZnO NLC were extensively characterized. In addition, the constituent compounds in ZnO NLC were investigated as a potential inhibitor for the SARS-CoV-2 main protease (3CLpro or Mpro) where 27 bioactive constituents, along with ZnO in the nanostructure, were subjected to molecular docking studies. The resultant high-score compounds were further validated by molecular dynamics simulation. The study optimized the compounds dithymoquinone, δ-hederin, oleuropein, and zinc oxide with high docking energy scores (ranging from -7.9 to -9.9 kcal/mol). The RMSD and RMSF data that ensued also mirrored these results for the stability of proteins and ligands. RMSD and RMSF data showed no conformational change in the protein during the MD simulation. Histograms of every simulation trajectory explained the ligand properties and ligand-protein contacts. Nevertheless, further experimental investigations and validation of the selected candidates are imperative to take forward the applicability of the nanostructure as a potent inhibitor of COVID-19 (Coronavirus Disease 2019) for clinical trials.

Numerical and Thermal Investigation of Magneto-Hydrodynamic Hybrid Nanoparticles (SWCNT-Ag) under Rosseland Radiation: A Prescribed Wall Temperature Case.

Thermal heat generation and enhancement have been examined extensively over the past two decades, and nanofluid technology has been explored to address this issue. In the present study, we discuss the thermal heat coefficient under the influence of a rotating magneto-hydrodynamic hybrid nanofluid over an axially spinning cone for a prescribed wall temperature (PWT) case. The governing equations of the formulated problem are derived by utilizing the Rivlin-Ericksen tensor and boundary layer approximation (BLA). We introduce our suppositions to transform the highly non-linear partial differential equations into ordinary differential equations. The numerical outcomes of the problem are drafted in MATLAB with the of help the boundary value problem algorithm. The influences of several study parameters are obtained to demonstrate and analyze the magneto-hydrodynamic flow characteristics. The heat and mass transfer coefficients increase and high Nusselt and Sherwood numbers are obtained with reduced skin coefficients for the analyzed composite nanoparticles. The analyzed hybrid nanofluid (SWCNT-Ag-kerosene oil) produces reduced drag and lift coefficients and high thermal heat rates when compared with a recent study for SWCNT-MWCNT-kerosene oil hybrid nanofluid. Maximum Nusselt (Nu) and Sherwood (Sh) numbers are observed under a high rotational flow ratio and pressure gradient. Based on the results of this study, we recommend more frequent use of the examined hybrid nanofluid.

Effects of Integrated Fuzzy Logic PID Controller on Satellite Antenna Tracking System.

An electrical device that transforms the electricity into the waves of radio and vice versa is termed the antenna. Its main deployment is in the transmitter and receiver of the antenna. While transmission, the transmitter of radio at the extremities of the antenna furnishes the electricity which oscillates at the frequency of radio wave and energy is released as current as em waves. Some of the voltage is formed from the em wave that is invaded at the point of receiving to amplify the receiver. This study focuses on the analysis of the satellite system to aid in mobile antenna tracking. It also examines the techniques for fuzzy control which make up traditional networks that are used. Initially, a basic idea of tracking loops with stabilized antennas was suggested in light of the requirement for the margin of phase and bandwidth. If the gain of the track is reduced due to changes in attributes and throughput, it will be reduced. In addition, fuzzy regulators and PID constituents are used to enhance the loop. The results indicate that the higher and lower antenna tracking gains within the loop were the best fit and the loop's fluctuations are reduced. A controller based on fuzzy logic can be most efficient due to its simplicity and robustness. It is also discovered that fuzzy logic controllers are evaluated by their behavior in relation. This paper presents an evaluation of the controllers in fuzzy logic, which is based on its integration with conventional controllers. There are three gains in PID's regulator PID and every gain can be used to control the variables of inputs and outcomes. The effects of the responses were analyzed and were compared. The commonality was discovered in the results according to the increase in time for II/6 and II/3 based on PID's regulator PID stability, it can be improved by this system, and there is a reduction in the duration of stability. Furthermore, the period of stability may be reduced through the fusion of PID and fuzzy. The effectiveness of the system could be enhanced by the implementation of the neural network. It is also possible to design the two types of control that could be used to control the proposed solid platform.

New insights on microscopic properties of metal-porphyrin complexes attached to quartz crystal sensor.

A quartz crystal adsorbent coated with 5,10,15,20-tetrakis(4-methylphenyl) porphyrin was used to examine the complexation phenomenon of three metallic ions [aluminum(III), iron(III) and indium(III)]. The aim is to select the appropriate adsorbate for metalloporphyrin fabrication. The equilibrium adsorption isotherms of tetrakis(4-methylphenyl) porphyrin were performed at four temperatures (from 300 to 330 K) through the quartz crystal microbalance (QCM) method. Subsequently, the experimental data were analyzed in order to develop a thorough explanation of the complexation mechanisms. The experimental results indicated that the aluminum(III) chloride is the adequate material for metalloporphyrin application. Theoretical investigation was established through physics adsorption models in order to analyze the experimental isotherms. The AlCl3 isotherms were modeled via a single-layer adsorption model which is developed using the ideal gas law. Whereas, the FeCl3 isotherms were interpreted via a single-layer adsorption which includes the lateral interactions parameters (real gas law), indicating the lowest stability of the formed iron-porphyrin complex. The participation of the chloride ions in the double-layers adsorption of InCl3 was interpreted via layer by layer formulation. Interestingly, the physicochemical investigation of the three adopted models indicated that the tetrakis(4-methylphenyl) porphyrin adsorption was an endothermic process and that the aluminum(III) chloride can be recommended for an industrial application because it presents the highest adsorption energy (chemical bonds with porphyrins).