Computational insight into the effect of alkyl chain length in tetraalkylammonium-based deep eutectic solvents.

The effect of the increase in the alkyl chain length of cation on the properties of deep eutectic solvents based on ethylene glycol has been investigated employing classical molecular dynamics simulations. The change in the structural and dynamic properties in both the bulk and liquid-vapor interface is explored through various analyses. The interaction between the anion and the ethylene glycol increases with an increase in the alkyl chain length of the cation, as observed in the increase of the lifetime of the hydrogen bond formed between the two. The terminal carbon atoms are found to be closer to each other when the cation changes from tetraethylammonium to tetrabutylammonium. The cations are located closer to the interface, and the association of the alkyl chains becomes more significant with increased alkyl chain length, decreasing the surface tension values.

Performance evaluation of ZnSnN2 solar cells with Si back surface field using SCAPS-1D: A theoretical study.

The earth-abundant semiconductor zinc tin nitride (ZnSnN2) has garnered significant attention as a prospective material in photovoltaic and lighting applications, primarily due to its tunable narrow bandgap and high absorption coefficient. This study focuses on a numerical investigation of ZnSnN2 solar cell structures using the SCAPS 1-D software. The objective is to analyze the influence of various physical and geometrical parameters on solar cell performance. These parameters include the thicknesses of the ZnO window layer, CdS buffer layer, ZnSnN2 absorber layer, and Si back surface field layer (BSF), as well as operating temperature, series and shunt resistances (RS and Rsh), absorber layer defect density, interface defects, and the generation-recombination profile of the n-ZnO:Al/n-CdS/p-ZnSnN2/p-Si/Mo structure. We have evaluated the capabilities of this novel material absorber by investigating its performance across a range of thicknesses. We have started with ultrathin absorber thicknesses and gradually increased them to thicker levels to determine the optimal thickness for achieving high efficiency. Under optimal conditions, a thin solar cell with a thickness (wp) of 1 µm achieved an efficiency (η) of 23.9%. In a practical solar cell operating at room temperature, optimal parameters were observed with a thicker absorber layer (wp = 8 µm) and a BSF width of 0.3 µm. The cell exhibited resistances of Rsh = 106 Ω cm2 and Rs = 1 Ω cm2, along with a low defect density (Nt = 1010 cm-3) in the ZnSnN2 semiconductor. These factors combined to yield an impressive efficiency of 29.5%. Numerous studies on emerging ternary nitride semiconductors (Zn-IV-N2) have highlighted ZnSnN2 as a promising material for thin-film photovoltaics. This compound is appealing due to its abundance, non-toxicity, and cost-effectiveness. Unlike conventional solar cells that depend on rare, toxic, and costly elements, these components are still essential for today's solar cell technology.

Bayesian Noise Modelling for State Estimation of the Spread of COVID-19 in Saudi Arabia with Extended Kalman Filters.

The epistemic uncertainty in coronavirus disease (COVID-19) model-based predictions using complex noisy data greatly affects the accuracy of pandemic trend and state estimations. Quantifying the uncertainty of COVID-19 trends caused by different unobserved hidden variables is needed to evaluate the accuracy of the predictions for complex compartmental epidemiological models. A new approach for estimating the measurement noise covariance from real COVID-19 pandemic data has been presented based on the marginal likelihood (Bayesian evidence) for Bayesian model selection of the stochastic part of the Extended Kalman filter (EKF), with a sixth-order nonlinear epidemic model, known as the SEIQRD (Susceptible-Exposed-Infected-Quarantined-Recovered-Dead) compartmental model. This study presents a method for testing the noise covariance in cases of dependence or independence between the infected and death errors, to better understand their impact on the predictive accuracy and reliability of EKF statistical models. The proposed approach is able to reduce the error in the quantity of interest compared to the arbitrarily chosen values in the EKF estimation.

Molecular dynamics investigation of non-ionic deep eutectic solvents.

All-atom molecular dynamics simulations have been employed to study deep eutectic solvents (DESs) consisting of thymol or naphthol as hydrogen bond donor (HBD) and menthol as hydrogen bond acceptor (HBA). Radial and spatial distribution functions demonstrate the presence of specific interactions between the components in both systems. The highest percentage of strong H-bond was found in the pair having the phenolic systems as HBD and menthol as HBA. The number of hydrogen bonds formed between various components decreases with an increase in temperature. Self diffusivity of the non-ionic DESs is higher than that of ionic DESs. Liquid - vapor interfaces of all the systems are enriched with HBAs.

Nanowire gate all around-TFET-based biosensor by considering ambipolar transport.

This work investigated the performance of overlapped gate-on-drain of a gate all around-tunnel field-effect transistor (GAA-TFET) biosensors by considering the dielectric modulated technique by immobilizing the targeted biomolecules in the cavity region curved under the overlapped gate-on-drain. The nanowire GAA-TFET device shows excellent controllability over the channel and reduces leakage current to a greater extent. Here, we tried to make the ambipolar nature of the TFET, an advantage for the biosensor by detecting the biomolecule using variation of ambipolar current of TFET. Due to structural arrangement, the nanocavity under the overlapped gate region suppresses the ambipolar drain current by increasing the dielectric constant of the targeted biomolecules. The device can show a variation of 102 and 103 amount of sensitivity for the variation of dielectric constant from 1 to 5 and, compared with the other TFET structure, the proposed overlapped gate-on-drain GAA-TFET biosensor shows higher sensitivity and low leakage with a highly controlled channel.