We present a numerical self‐consistent method to solve for the electronic properties within a flexible and accurate theoretical model of selectively‐doped semiconductor…
Abstract
We present a numerical self‐consistent method to solve for the electronic properties within a flexible and accurate theoretical model of selectively‐doped semiconductor heterostructures based on a two‐band k.P effective‐mass‐approximation Hamiltonian that includes non‐parabolicity, stress, piezo‐electric, finite temperature, many‐body, and DX center effects. The method can handle any planar configuration of heterostructures. Self‐consistency is achieved quickly via Broyden's method.
Mohd Atif Siddiqui, Md Nishat Anwar and Shahedul Haque Laskar
This paper aims to present an efficient and simplified proportional-integral/proportional-integral and derivative controller design method for the higher-order stable and…
Abstract
Purpose
This paper aims to present an efficient and simplified proportional-integral/proportional-integral and derivative controller design method for the higher-order stable and integrating processes with time delay in the cascade control structure (CCS).
Design/methodology/approach
Two approaches based on model matching in the frequency domain have been proposed for tuning the controllers of the CCS. The first approach is based on achieving the desired load disturbance rejection performance, whereas the second approach is proposed to achieve the desired setpoint performance. In both the approaches, matching between the desired model and the closed-loop system with the controller is done at a low-frequency point. Model matching at low-frequency points yields a linear algebraic equation and the solution to these equations yields the controller parameters.
Findings
Simulations have been conducted on several examples covering high order stable, integrating, double integrating processes with time delay and nonlinear continuous stirred tank reactor. The performance of the proposed scheme has been compared with recently reported work having modified cascade control configurations, sliding mode control, model predictive control and fractional order control. The performance of both the proposed schemes is either better or comparable with the recently reported methods. However, the proposed method based on desired load disturbance rejection performance outperforms among all these schemes.
Originality/value
The main advantages of the proposed approaches are that they are directly applicable to any order processes, as they are free from time delay approximation and plant order reduction. In addition to this, the proposed schemes are capable of handling a wide range of different dynamical processes in a unified way.
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Fatemeh Mollaamin and Majid Monajjemi
This study aims to investigate the potential of the decorated boron nitride nanocage (BNNc) with transition metals for capturing carbon monoxide (CO) as a toxic gas in the air.
Abstract
Purpose
This study aims to investigate the potential of the decorated boron nitride nanocage (BNNc) with transition metals for capturing carbon monoxide (CO) as a toxic gas in the air.
Design/methodology/approach
BNNc was modeled in the presence of doping atoms of titanium (Ti), vanadium (V), chromium (Cr), cobalt (Co), copper (Cu) and zinc (Zn) which can increase the gas sensing ability of BNNc. In this research, the calculations have been accomplished by CAM–B3LYP–D3/EPR–3, LANL2DZ level of theory. The trapping of CO molecules by (Ti, V, Cr, Co, Cu, Zn)–BNNc has been successfully incorporated because of binding formation consisting of C → Ti, C → V, C → Cr, C → Co, C → Cu, C → Zn.
Findings
Nuclear quadrupole resonance data has indicated that Cu-doped or Co-doped on pristine BNNc has high fluctuations between Bader charge versus electric potential, which can be appropriate options with the highest tendency for electron accepting in the gas adsorption process. Furthermore, nuclear magnetic resonance spectroscopy has explored that the yield of electron accepting for doping atoms on the (Ti, V, Cr, Co, Cu, Zn)–BNNc in CO molecules adsorption can be ordered as follows: Cu > Co >> Cr > Zn ˜ V> Ti that exhibits the strength of the covalent bond between Ti, V, Cr, Co, Cu, Zn and CO. In fact, the adsorption of CO gas molecules can introduce spin polarization on the (Ti, V, Cr, Co, Cu, Zn)–BNNc which specifies that these surfaces may be used as magnetic-scavenging surface as a gas detector. Gibbs free energy based on IR spectroscopy for adsorption of CO molecules adsorption on the (Ti, V, Cr, Co, Cu, Zn)–BNNc have exhibited that for a given number of carbon donor sites in CO, the stabilities of complexes owing to doping atoms of Ti, V, Cr, Co, Cu, Zn can be considered as: CO →Cu–BNNc >> CO → Co–BNNc > CO → Cr–BNNc > CO → V–BNNc > CO → Zn–BNNc > CO → Ti–BNNc.
Originality/value
This study by using materials modeling approaches and decorating of nanomaterials with transition metals is supposed to introduce new efficient nanosensors in applications for selective sensing of carbon monoxide.
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Reza Ansari, Mahdi Mirnezhad, Hessam Rouhi and Majid Bazdid-Vahdati
Based on the molecular mechanics approach, the purpose of this paper is to analytically investigate the torsional buckling behavior of single-walled silicon carbide nanotubes…
Abstract
Purpose
Based on the molecular mechanics approach, the purpose of this paper is to analytically investigate the torsional buckling behavior of single-walled silicon carbide nanotubes (SiCNTs) with different values of diameter and chiral angles.
Design/methodology/approach
To this end, the mechanical properties and atomic structure of a silicon carbide (SiC) sheet are evaluated based on the density functional theory (DFT) within the framework of the generalized gradient approximation. After that force constants of the total potential energy are theoretically obtained through establishing a linkage between the viewpoints of the quantum mechanics and molecular mechanics. Explicit expressions are presented to obtain the critical buckling shear strain corresponding to different types of chirality. The present model is capable to calculate the torsional buckling behavior of SiCNTs related to various chiral angles. The critical buckling shear strain is obtained for various types of chirality and compared with each other.
Findings
It is concluded that for all diameters, zigzag nanotubes are more stable than armchair ones. Besides it is found that the minimum critical buckling shear strain is for nanotubes with (n, n/2) chiral vector.
Originality/value
Investigating the torsional buckling behavior of single-walled SiCNTs with different values of diameter and chiral angle. Obtaining the mechanical properties and atomic structure of the SiC sheet based on the DFT calculations. Establishing a linkage between the molecular mechanics and quantum mechanics and obtaining the force constants of the molecular mechanics. Presenting the closed-form expression to calculate the critical buckling shear strain of single-walled SiCNTs corresponding to various types of chirality.
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Sang Xiong, Jia Si, Jianlin Sun, Hao Wu, Hongchen Dong and Chao Zhang
Corrosion inhibitors for copper immersed in emulsion were investigated by experiments and theoretical calculations, and this study aims to propose a new inhibition mechanism of…
Abstract
Purpose
Corrosion inhibitors for copper immersed in emulsion were investigated by experiments and theoretical calculations, and this study aims to propose a new inhibition mechanism of the inhibitors having protective effects for copper corrosion.
Design/methodology/approach
Adsorption behavior of penta-heterocycles (thiophene, 1,2,5-oxadiazole, furan, 2 H-1,2,3-triazole, pyrrole and 1,2,5-thiadiazole) as corrosion inhibitors for copper immersed in oil-in-water (O/W) emulsions was investigated by weight loss, electrochemical tests, morphological characterization and theoretical calculations.
Findings
The orders of inhibition effect are furan < pyrrole < thiophene < 1,2,5-oxadiazole < 2H-1,2,3-triazole < 1,2,5-thiadiazole, and 1,2,5-thiadiazole at 0.5 mM has the best inhibition effect for copper immersed in emulsion. The results of scanning probe microscope, scanning electron microscope and electrochemical test show that a protective barrier can be formed on the surface of copper substrate with six corrosion inhibitors, thus effectively inhibiting the corrosion of copper mainly through chemisorption and following Langmuir’s adsorption isotherm.
Originality/value
Quantum chemical and molecular dynamic simulations demonstrate that all these compounds attached to Cu matrix with a flat-adsorption mode to prevent the emulsion corrode copper. Adsorbed inhibitors act as a barrier at Cu matrix to block corrosion and improve hydrophobicity.
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Teray Johnson, Mark Newman and Sameh Shamroukh
The significance of organizational culture (OC) pervades all workplaces, extending even to health systems. While numerous studies have examined the perceptions of OC among nurses…
Abstract
Purpose
The significance of organizational culture (OC) pervades all workplaces, extending even to health systems. While numerous studies have examined the perceptions of OC among nurses and physicians, there is a notable gap in understanding the perspectives of non-patient-facing health system employees. This study aims to fill this void by investigating the perceptions and drivers of OC among non-patient-facing personnel within health systems.
Design/methodology/approach
This study employed a mixed-methods approach, starting with a 31-question survey disseminated to health system employees through trade organizations to capture diverse perspectives on OC. Subsequently, employees were invited to participate in semi-structured interviews. A total of 23 interviews were conducted to explore the underlying factors shaping employees’ perceptions of OC.
Findings
A total of 67 surveys were completed, with 61 used in the analysis. The results revealed a predominantly positive outlook, highlighting the significance of supportive leadership and involvement in decision-making processes. The qualitative analysis identified four key themes: effective communication and transparency, coordinated teamwork, supportive leadership and the impact of external factors like the coronavirus disease 2019 (COVID-19) pandemic.
Practical implications
Effective leadership should prioritize open communication, employee autonomy and involvement in decision-making. These strategies foster a culture of trust, accountability and engagement, enhancing employee morale and job satisfaction while promoting a collaborative and innovative work environment conducive to long-term success and growth.
Originality/value
This research examines the often-overlooked perspectives of non-patient-facing health system staff, providing valuable insights and strategies for leaders to improve OC and create a more positive, inclusive and supportive work environment.
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Bidemi Olumide Falodun and Adeola John Omowaye
This paper aims to address the problem of double-diffusive magnetohydrodynamics (MHD) non-Darcy convective flow of heat and mass transfer over a stretching sheet embedded in a…
Abstract
Purpose
This paper aims to address the problem of double-diffusive magnetohydrodynamics (MHD) non-Darcy convective flow of heat and mass transfer over a stretching sheet embedded in a thermally-stratified porous medium. The controlling parameters such as chemical reaction parameter, permeability parameter, etc., are extensively discussed and illustrated in this paper.
Design/methodology/approach
With the help of appropriate similarity variables, the governing partial differential equations are converted into ordinary differential equations. The transformed equations are solved using the spectral homotopy analysis method (SHAM). SHAM is a numerical method, which uses Chebyshev pseudospectral and homotopy analysis method in solving science and engineering problems.
Findings
The effects of all controlling parameters are presented using graphical representations. The results revealed that the applied magnetic field in the transverse direction to the flow gives rise to a resistive force called Lorentz. This force tends to reduce the flow of an electrically conducting fluid in the problem of heat and mass transfer. As a result, the fluid velocity reduces in the boundary layer. Also, the suction increases the velocity, temperature, and concentration of the fluid, respectively. The present results can be used in complex problems dealing with double-diffusive MHD non-Darcy convective flow of heat and mass transfer.
Originality/value
The uniqueness of this paper is the examination of double-diffusive MHD non-Darcy convective flow of heat and mass transfer. It is considered over a stretching sheet embedded in a thermally-stratified porous medium. To the best of the knowledge, a problem of this type has not been considered in the past. A novel method called SHAM is used to solve this modelled problem. The novelty of this method is its accuracy and fastness in computation.
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Moses Sunday Dada and Cletus Onwubuoya
The purpose of this paper is to consider heat and mass transfer on magnetohydrodynamics (MHD) Williamson fluid flow over a slendering stretching sheet with variable thickness in…
Abstract
Purpose
The purpose of this paper is to consider heat and mass transfer on magnetohydrodynamics (MHD) Williamson fluid flow over a slendering stretching sheet with variable thickness in the presence of radiation and chemical reaction. All pertinent flow parameters are discussed and their influence on the hydrodynamics, thermal and concentration boundary layer are presented with the aid of the diagram.
Design/methodology/approach
The governing partial differential equations are reduced into a system of ordinary differential equations with the help of suitable similarity variables. A discrete version of the homotopy analysis method (HAM) called the spectral homotopy analysis method (SHAM) was used to solve the transformed equations. SHAM is efficient, and it converges faster than the HAM. The SHAM provides flexibility when solving linear ordinary differential equations with the use of the Chebyshev spectral collocation method.
Findings
The findings revealed that an increase in the variable thermal conductivity hike the temperature and the thermal boundary layer thickness, whereas the reverse is the case for velocity close to the wall.
Originality/value
The uniqueness of this paper is the exploration of combined effects of heat and mass transfer on MHD Williamson fluid flow over a slendering stretching sheet. The Williamson fluid term in the momentum equation is expressed as a linear function and the viscosity and thermal conductivity are considered to vary in the boundary layer.
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Florence Dami Ayegbusi, Emile Franc Doungmo Goufo and Patrick Tchepmo
The purpose of this study is to explore numerical scrutinization of micropolar and Walters-B non-Newtonian fluids motion under the influence of thermal radiation and chemical…
Abstract
Purpose
The purpose of this study is to explore numerical scrutinization of micropolar and Walters-B non-Newtonian fluids motion under the influence of thermal radiation and chemical reaction.
Design/methodology/approach
The two fluids micropolar and Walters-B liquid are considered to start flowing from the slot to the stretching sheet. A magnetic field of constant strength is imposed on their flow transversely. The problems on heat and mass transport are set up with thermal, chemical reaction, heat generation, etc. to form partial differential equations. These equations were simplified into a dimensionless form and solved using spectral homotopy analysis method (SHAM). SHAM uses the basic concept of both Chebyshev pseudospectral method and homotopy analysis method to obtain numerical computations of the problem.
Findings
The outcomes for encountered flow parameters for temperature, velocity and concentration are presented with the aid of figures. It is observed that both the velocity and angular velocity of micropolar and Walters-B and thermal boundary layers increase with increase in the thermal radiation parameter. The decrease in velocity and decrease in angular velocity occurred are a result of increase in chemical reaction. It is hoped that the present study will enhance the understanding of boundary layer flow of micropolar and Walters-B non-Newtonian fluid under the influences of thermal radiation, thermal conductivity and chemical reaction as applied in various engineering processes.
Originality/value
All results are presented graphically and all physical quantities are computed and tabulated.