Exohedral chemical functionalization of C48B6N6 with NH3: Binding energies and electronic structures of C48B6N6–(NH3)n=1−6

Theoretical study of exohedral chemical functionalization of C₄₈B₆N₆ with NH₃ molecules has been investigated using DFT. It was found that NH₃ molecule can be chemically adsorbed on boron sites of C₄₈B₆N₆, with a charge transfer from NH₃ to C₄₈B₆N₆. Adsorption energy and the quantity of electron charge transfer from latest adsorbed ammonia to C₄₈B₆N₆ decreased with increasing in the adsorbed NH₃ molecules. Despite the strong adsorption energies, electronic properties of C₄₈B₆N₆ is preserved after modification(s) with NH₃ molecule(s) and chemical modification of C₄₈B₆N₆ with NH₃ molecules can be viewed as some kind of safe modification.     

DFT-NEGF study of transport properties and NDR behavior in fused furan and thiophene dimmers

The nonequilibrium Green's function approach in combination with density-functional theory is used to perform quantum mechanical calculations of the electron transport properties of furan and thiophene dimmers. Both the molecular systems have two S-linker and translated into the Gold junction with (1 1 1) surfaces. The studied molecular junctions at zero bias voltage are HOMO-based junctions and currents through these systems are driven by hole transport. The current–voltage characteristics of the both studied molecular junctions illustrate that negative differential resistance (NDR) feature is observed over the bias voltage of 2.0 V. Higher conductivity of fused furan dimmer and NDR character have been explained by the monitoring of the transmission resonance peak across the bias window against varying bias voltages.     

One-step synthesis of reusable, polymer-supported tri-alkyl phosphine ligands. Application in Suzuki-Miyaura and alkoxycarbonylation reactions

A simple, efficient one-step route to polystyrene-supported trialkylphosphine ligands is reported. These polymer-supported alkyl phosphine ligands proved to be highly active for Suzuki-Miyaura reactions and in alkoxycarbonylation reactions. The palladium loaded polymer-supported catalysts can be recycled several times with only minimal loss of catalyst activity.     

A LBM–DEM solver for fast discrete particle simulation of particle–fluid flows

The lattice Boltzmann method (LBM) for simulating fluid phases was coupled with the discrete element method (DEM) for studying solid phases to formulate a novel solver for fast discrete particle simulation (DPS) of particle–fluid flows. The fluid hydrodynamics was obtained by solving LBM equations instead of solving the Navier–Stokes equation by the finite volume method (FVM). Interparticle and particle–wall collisions were determined by DEM. The new DPS solver was validated by simulating a three-dimensional gas–solid bubbling fluidized bed. The new solver was found to yield results faster than its FVM–DEM counterpart, with the increase in the domain-averaged gas volume fraction. Additionally, the scalability of the LBM–DEM DPS solver was superior to that of the FVM–DEM DPS solver in parallel computing. Thus, the LBM–DEM DPS solver is highly suitable for use in simulating dilute and large-scale particle–fluid flows.     

A novel Mn PVC membrane electrode based on a recently synthesized Schiff base

A new PVC membrane electrode for manganese(II) ion based on a recently synthesized Schiff base of 5-[(4-nitrophenylazo)-N-hexylamine]salicylaldimine is reported. The electrode exhibits a Nernstian response for Mn²⁺ ions over a wide concentration range (4.0 × 10⁻⁷ to 1.8 × 10⁻² mol L⁻¹) with a slope of 30.1 (±1.0). The limit of detection is 1.0 × 10⁻⁷ mol L⁻¹. The electrode has a fast response time (∼10 s), a satisfactory reproducibility and relatively long life time. The proposed sensor revealed good selectivities over a wide variety of other cations include hard and soft metals. This electrode could be used in a pH range of 4.5-7.5. It was used as an indicator electrode in potentiometric titration of manganese(II) ions with EDTA solution.     

A sufficient condition for that an operator map is of the form of functional calculus

Positivity - Let $${mathscr {H}}$$ be a Hilbert space, J be an open interval and $$B_J({mathscr {H}})$$ be the set of all self-adjoint operators on $${mathscr {H}}$$ with spectra in J. Suppose...     

Fourth Moment Theorems for Markov diffusion generators

Inspired by the insightful article [4], we revisit the Nualart–Peccati criterion [13] (now known as the Fourth Moment Theorem) from the point of view of spectral theory of general Markov diffusion generators. We are not only able to drastically simplify all of its previous proofs, but also to provide new settings of diffusive generators (Laguerre, Jacobi) where such a criterion holds. Convergence towards Gamma and Beta distributions under moment conditions is also discussed.     

Design a robust sliding mode controller based on the state and parameter estimation for the nonlinear epidemiological model of Covid-19

In this research, the challenging problem of Covid-19 mitigation is looked at from an engineering point of view. At first, the behavior of coronavirus in the Iranian and Russian societies is expressed by a set of ordinary differential equations. In the proposed model, the control input signals are vaccination, social distance and facial masks, and medical treatment. The unknown parameters of the system are estimated by long short-term memory (LSTM) algorithm. In the LSTM algorithm, the problem of long-term dependency is prevented. The uncertainty and measurement noises are inherent characteristics of epidemiological models. For this reason, an extended Kalman filter (EKF) is developed to estimate the state variables of the proposed model. In continuation, a robust sliding mode controller is designed to control the spread of coronavirus under vaccination, social distance and facial masks, and medical treatment. The stability of the closed-loop system is guaranteed by the Lyapunov theorems. The official confirmed data provided by the Iranian and Russian ministries of health are employed to simulate the proposed algorithms. It is understood from simulation results that global vaccination has the potential to create herd immunity in long term. Under the proposed controller, daily Covid-19 infections and deaths become less than 500 and 10 people, respectively.

     

Numerical simulation of cavitation around a two-dimensional hydrofoil using VOF method and LES turbulence model

In this paper simulation of cavitating flow over the Clark-Y hydrofoil is reported using the large eddy simulation (LES) turbulence model and volume of fluid (VOF) technique. We applied an incompressible LES modelling approach based on an implicit method for the subgrid terms. To apply the cavitation model, the flow has been considered as a single fluid, two-phase mixture. A transport equation model for the local volume fraction of vapour is solved and a finite rate mass transfer model is used for the vapourization and condensation processes. A compressive volume of fluid (VOF) method is applied to track the interface of liquid and vapour phases. This simulation is performed using a finite volume, two phase solver available in the framework of the OpenFOAM (Open Field Operation and Manipulation) software package. Simulation is performed for the cloud and super-cavitation regimes, i.e., σ = 0.8, 0.4, 0.28. We compared the results of two different mass transfer models, namely Kunz and Sauer models. The results of our simulation are compared for cavitation dynamics, starting point of cavitation, cavity’s diameter and force coefficients with the experimental data, where available. For both of steady state and transient conditions, suitable accuracy has been observed for cavitation dynamics and force coefficients.