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The safrole and isosafrole are constitutional isomers that have been theoretically characterized utilizing Density Functional Theory (DFT) employed with the B3LYP/6-311++G(d,p) basis set to simulate geometrical parameters, vibrational aspects, electronic properties, and chemical shifts and explored the solvent effect on electronic spectra of safrole and isosafrole in different solvents, including polar solvents such as acetone, Dimethyl sulfoxide (DMSO), and methanol, nonpolar solvents such as chloroform, cyclohexane, and toluene, and the gas phase using Time Dependent-Density Functional Theory (TD-DFT) methods. In addition, Natural Orbital (NBO), Mulliken population analysis, and Molecular Electrostatic Potential (MEP) surface have been simulated to understand better the reactive sites in the molecular structures of safrole and isosafrole. The frontier molecular orbitals (FMO) energy gaps of safrole and isosafrole were simulated in polar and nonpolar solvents, confirming the safrole and isosafrole kinetic stability and chemical reactivity. The in-silico ADMET indices were utilized to ascertain the probable pharmacokinetic and biological features of safrole and isosafrole. A molecular docking investigation was also conducted to investigate the potential biological activity of safrole and isosafrole against the SARS-CoV-2 spike protein, providing more support for its antiviral efficacy.

Highly capable nonlinear optical brucinium di-hydrogen citrate tri-hydrate (BDHCTH) single crystal under organic material category has been grown-up successfully by slow evaporation method. Optical, electrical, and thermal investigations were made on title crystal to discover the suitability of fabrication of an optical as well as electrical device for the first time. Crystal structure analysis confirms that, the BDHCTH crystal belongs to triclinic crystal system with non-centro symmetric space group P1. The SLDT value of BDHCTH crystal was found to be 4.22 GW/cm2. Second harmonic generation efficiency of the BDHCTH compound is 1.08 times superior to the reference sample KDP. An attribution of single and sharp peak with lesser full width half maximum value confirms the presence of very fewer defects in the grown crystal. An electric response of the title compound shows the normal dielectric behavior. The piezoelectric charge co-efficient (d33) was found to be 4.5 p C/N. Photo luminescence study confirms that the synthesized sample possess violet, blue and red emission behaviors. Presences of various functional groups in the title sample were identified by FT-IR study. Thermal stability of the compound BDHCTH was found to be 135 °C. Kinetic parameters such as activation energy, Arrhenius factor, standard entropy of activation, standard enthalpy of activation, standard Gibb's energy of activation (ΔG*) and induction time of the grown sample were found to be 161.6396 k J mol−1, 7.4854 s−1, -230.8278 J K mol−1, 154.854 k J mol−1, 249.0314 k J mol−1 and 52 days respectively. At the end of an optical, electrical and thermal analysis, we concluded that the grown crystal is an optimistic tool for microelectronics, OPO and OLED applications due to existence of good SHG value, lesser defect and red emission behavior.

Zirconia-Vanadia nanocomposite synthesized by coprecipitation-calcination technique was prepared. XRD plots confirmed the presence of both materials in the composite. SEM and TEM pictures showed the formation of spherical and needle shaped structures. EDX spectrum confirms the presence of both elements. A.C conductivity plots show a linear variation with frequency. Impedance analysis suggested a decrease in impedance with increase in temperature. Modulus analysis showed a temperature dependent relaxation process. The material has a high dielectric constant of about 2500, making it suitable for use as a gate dielectric. Antimicrobial activity analysis suggested the efficacy of the composite against three types of bacteria.

In this work, a new control methodology is proposed for Type -IV wind energy conversion system (WECS) using a self-recurrent wavelet neural network (SRWNN) control with a Vienna rectifier as the machine side converter (MSC). A SRWNN combines excellent dynamic properties of recurrent neural networks and the fast convergence speed of wavelet neural network. Hidden neurons of SRWNN contains local self-feedback loops, which provide the memory feature and the necessary information of past values of the signals, allowing it to track maximum power from WECS under varying wind speeds. The Vienna rectifier allows unity power factor operation to increase electrical efficiency. Frame angle-controlled wavelet modulation is proposed for the grid side converter (GSC). Wavelet modulated inverter produces output voltage fundamental components with higher magnitudes than those obtained from the pulse width modulated inverters. The non-linear load compensation and power quality enhancement are achieved by executing frame angle control for WM inverter. The overall system is modeled, and performance is verified in MATLAB Simulink. The hardware prototype is developed, and the switching pulses for the rectifier and inverter are generated using dSPACE1104 controller. The results prove that the system provides low harmonic content and high magnitude of the fundamental current component at the machine and grid sides and ensures maximum power operation at various wind speeds.

This paper presents a binary hybrid multilevel inverter (BHMLI) based grid-connected solar energy conversion system (SECS), controlled by damped second-order generalized integral (DSOGI). The BHMLI architect has a cascaded half-bridge array, which modifies the DC-link of the H-bridge of the voltage source inverter, and results in approximate reference waveform. It reduces the dV/dt of the H-bridge switches and improves output waveform quality. The DSOGI control damps the oscillations and overshoots and provides longer service period of low power switches at transient conditions. It is implemented in the multilevel inverter application for the first time in literature. The SECS is designed to inject active power to the grid, and also mitigates the harmonic and reactive power demands of the load. The cascading of n' half-bridges and one H-bridge generate (2(nC1) - 1) output voltage levels. The maximum power extraction from solar photovoltaic (PV) array is achieved through incremental conductance (IC) algorithm based maximum point tracking (MPPT) operation of the DC-DC converter. An isolated single-input multiple-output single-ended primary inductance converter (SIMO-SEPIC) realizes it. SECS with 15-level BHMLI is analyzed with extensive simulation as well as with a hardware prototype. Moreover, the shunt active filter functionality of the system at various load conditions are verified and maintained the grid power quality within the IEEE-519 standard throughout the operation. The laboratory developed setup is tested for 5 kW, 400 V, three-phase system, and the experimental analysis at steady-state and dynamic variations of load-side and insolation variations validate the theoretical claims.