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Computer modelling of trace SO2 and NO2 removal from flue gases by utilizing Zn(ii) MOF catalysts
SO2 and NO2 capture and conversion have been investigated via density functional theory (DFT) and grand canonical Monte Carlo (GCMC) simulations using a novel hydrogen-bonded 3D metal-organic framework (MOF) containing a Zn(ii) centre and a partially fluorinated (polar -CF3) long-chain dicarboxylate ligand with a melamine (basic -NH2) co-ligand. Initially, computational single-component isotherms have been determined for SO2 and NO2 gases. These simulations have shown exothermic adsorption enthalpies of ?36.4 and ?28.6 kJ mol?1 for SO2 and NO2, respectively. They have also indicated that SO2 has a high affinity for polar -CF3 and basic -NH2 binding sites of the ligand in the framework pore walls. The lower adsorption capacity of NO2 compared with SO2 is due to weaker electrostatic interactions with the framework. Furthermore, MOF adsorbent selectivity for removing trace amounts of SO2 and NO2 in flue gases has been estimated through the co-adsorption of ternary gas mixtures (SO2/CO2/N2 and NO2/CO2/N2). Together with DFT, the climbing image nudged elastic band (CI-NEB) method has been used for investigating the plausible mechanisms for HbMOF1 catalyzed cycloadditions of SO2 and NO2 with epoxides leading to the formation of cyclic sulphites and nitrates, respectively. 2023 The Royal Society of Chemistry. -
Prediction of the capture and utilization of atmospheric acidic gases by azo-based square-pillared fluorinated MOFs
More than the permissible limit of acidic gases like CO2, SO2, and NO2 in the atmosphere are responsible for the formation of acid rain, the greenhouse effect and many other undesirable environmental hazards. So, the capture and utilization of these gases are essential for mankind. Herein, we proposed an azo-based square pillared MOF, [Ni(MF5)(1,2-bis(4-pyridy)diazene)2]n, with the CUS metal site, i.e. M = Al/Fe, for the selective capture and conversion of acidic gas molecules into commodity chemicals such as cyclic carbonate, sulphite and nitrite. With the aid of Density Functional Theory (DFT), [Ni(MF5)(1,2-bis(4-pyridy)diazene)2]n has been optimized, and the specific force field is derived via guest-host interaction. The Grand Canonical Monte Carlo (GCMC) simulation has been used to explore the guest-host interactions over a wide range of pressures, and their respective stability under pre-humidification is evaluated. The adsorption prediction reveals that MFFIVE-Ni-apy have a higher adsorptive capacity (37.1 mmol g?1), and especially ALFFIVE-Ni-apy possesses a higher affinity towards guest molecules (CO2, SO2) rather than FEFFIVE-Ni-apy. Additionally, the adsorption of gases in the presence of humidity reveals that ALFFIVE-Ni-apy has an optimal adsorption capacity for all investigated acidic gases even at 38.5 RH%. The absorbed acidic gases on MFFIVE-Ni-apy were used for the theoretical investigations on cycloaddition with the aid of DFT as an application perspective of the toxic gases instead of expelling into atmosphere. The Climbing Image Nudged Elastic Band (CI-NEB) approach was used to discover the transition state in this scenario, in which the cycloaddition of adsorbed CO2, SO2, and NO2 gases with epoxides leads to the formation of cyclic carbonates, sulphites, and nitrates, respectively. 2023 The Royal Society of Chemistry. -
An investigation on structural, electrical and optical properties of GO/ZnO nanocomposite
Coupling of graphene oxide with metal oxide is an effective way to enhance the opto-electric properties of the composite. Herein, a hybrid structure of graphene oxide (GO) -Zinc oxide (ZnO) nanostructure was successfully designed and fabricated with varying concentrations of ZnO. The GO and ZnO nanoparticles were synthesized through Hummer's and simple precipitation method respectively. Structural and physiochemical properties were examined via X-ray powder diffraction, FTIR and UV-Vis spectroscopy. The XRD results of GO showed a peak at 2? of 12.02 with particles of size 6nm and inter layer spacing 0.87 nm. The XRD patterns of ZnO nanoparticles showed a hexagonal unit cell structure and the average dimension of the sample was calculated to be 15 nm. The band gap of the synthesized GO is found to be 5.1 eV and that of ZnO to be 3.07 eV with the help Tauc plot. The dependence of various concentration of ZnO on the electrical behaviour is discussed by an impedance analyzer in the frequency range 100Hz to 1MHz. The ZnO/GO composite with best results have been obtained for 20% and 60 % ratios of ZnO. The composite has high dielectric permittivity and low loss tangent values and is identified as a promising candidate for energy storage applications. 2019 The Authors. -
Study of multilayer flow of non-Newtonian fluid sandwiched between nanofluids
This theoretical investigation examines the nonlinear convective heat transport and multilayer flow of a non-Newtonian fluid within a vertical slab, incorporating viscous heating effects. The middle layer of the slab contains a third-grade fluid, while the outer layers are filled with a water-based Ag-MgO hybrid nanoliquid. Continuity in temperature, heat flux, velocity, and shear stress is maintained at the interfaces of the fluid layers. The thermal buoyancy force is modeled using the nonlinear Boussinesq approximation. The governing system comprises conservation equations for mass, momentum (Navier-Stokes), and energy for each of the three layers. These differential equations are non-dimensionalized, and the resulting dimensionless four-point nonlinear boundary value problem is transformed into a two-point boundary value problem before being solved numerically. For limiting cases, analytical and semi-analytical solutions are computed and used as benchmark results to validate the numerical method employed. Entropy generation analysis indicates that higher third-grade fluid parameters reduce the magnitude of velocity and temperature fields, as well as entropy production across all regions. The third-grade fluid parameter shows a decreasing influence on velocity and temperature fields throughout the system. The continuity of interfacial conditions induces a dragging effect; despite the absence of third-grade fluid parameters in regions I and III, their influence is apparent in these regions. The Bejan number slightly decreases at the walls with increasing third-grade fluid parameters, exhibiting a dual effect in the third-grade fluid layer. Near the walls, the Bejan number decreases as the nanoparticle volume fraction increases. Findings of this work may have applications in polymer industries and processes involving high temperatures. 2024 -
Convective instability analysis of couple-stress dielectric fluid saturated anisotropic porous medium with radiation effect
Purpose: The effects of anisotropy and radiation cannot be considered negligible while investigating the stability of the fluid in convection. Hence, the purpose of this paper is to analyze how these effects could affect the system while considering a couple-stress dielectric fluid. Therefore, the study establishes the effect of thermal radiation in a couple-stress dielectric fluid with an anisotropic porous medium using Goody's approach (Goody, 1956). Design/methodology/approach: To analyze the effect of radiation on the onset of convection, the MilneEddington approximation is employed to convert radiative heat flux to thermal heat flux. The equations are further developed to approximate for transparent and opaque medium. Stability of the quiescent state within the framework of linear theory is performed. The principle of exchange of stabilities is shown to be valid by means of single-term Galerkin method. Large values of conductionradiation and absorptivity parameters are avoided as fluid is considered as liquid rather than gas. Findings: The radiative heat transfer effect on a couple-stress dielectric fluid saturated anisotropic porous medium is examined in terms of MilneEddington approximation. The effect of couple-stress, dielectric, anisotropy and radiation parameters are analyzed graphically for both transparent and opaque medium. It is observed that the conductionradiation parameter stabilizes the system; in addition, the critical DarcyRayleigh number also shows a stabilizing effect in the absence of couple-stress, dielectric and anisotropy parameters, for both transparent and opaque medium. Furthermore, the absorptivity parameter stabilizes the system in the transparent medium, whereas it exhibits a dual effect in the case of an opaque medium. It was also found that an increase in thermal and mechanical anisotropy parameters shows an increase in the cell size, whereas the increase in DarcyRoberts number and conductionradiation parameter decreases the cell size. The validity of principle of exchange of stability is performed and concluded that marginal stability is the preferred mode than oscillatory. Originality/value: The effects of anisotropy and radiation on RayleighBard convection by considering a couple-stress dielectric fluid has been analyzed for the first time. 2020, Emerald Publishing Limited. -
Navigating AI and chatbot applications in education and research: a holistic approach
Purpose: This study aimed to identify factors influencing AI/chatbot usage in education and research, and to evaluate the extent of the impact of these factors. Design/methodology/approach: This study used a mixed approach of qualitative and quantitative methods. It is based on both primary and secondary data. The primary data were collected through an online survey. In total, 177 responses from teachers were included in this study. The collected data were analyzed using a statistical package for the social sciences. Findings: The study revealed that the significant factors influencing the perception of the academic and research community toward the adoption of AI/interactive tools, such as Chatbots/ChatGpt for education and research, are challenges, benefits, awareness, opportunities, risks, sustainability and ethical considerations. Practical implications: This study highlighted the importance of resolving challenges and enhancing awareness and benefits while carefully mitigating risks and ethical concerns in the integration of technology within the educational and research environment. These insights can assist policymakers in making decisions and developing strategies for the efficient adoption of AI/interactive tools in academia and research to enhance the overall quality of learning experiences. Originality/value: The present study adds value to the existing literature on AI/interactive tool adoption in academia and research by offering a quantitative analysis of the factors impacting teachers' perception of the usage of such tools. Furthermore, it also indirectly helps achieve various UNSDGs, such as 4, 9, 10 and 17. 2024, Abhishek N., Sonal Devesh, Ashoka M.L., Neethu Suraj, Parameshwara Acharya and Divyashree M.S. -
Environment and Human Rights - Interrelatedness
Shodh Prerak, Vol. 2, Issue 3, pp 69-73, ISSN No. 2231-413X -
Parametric analysis for thermally magnetized hybrid ternary (TMHT) nanofluid flow on thin film with temperature stratification
The thermophysical examination of flow field claims various applications in both scientific and industrial domains and hence it remains important to inspect especially when both the heat and mass transfer are taken simultaneously. Owning such motivation, the present study offers a response surface optimization for thermal flow field of hybrid ternary water-based aluminium, silicon and Zinc nanofluid over a stretched surface manifested with both temperature stratification and concentration stratification effects. The governing equations are formulated for mathematical model and those PDE's are reduced to ODE's by using appropriate similarity transformations. Those obtained resultant equations are solved numerically by using Runge Kutta Fehlberg fourth fifth-order (RKF 45) technique. The supremacy of essential aspects on the flow field, heat and mass transfer rates were analyzed using graphical representation. Additionally, Response surface Methodology is performed to derived the heat transfer rate as a response function for the input factors for different parameters. From the graph it is noticed that temperature profile drops as the thermal stratification parameter increases. The temperature admits the direct relation with an increase in the solid volume fraction of ternary nanofluids. From RSM it is noticed that adjusted R-squared and R-squared are obtained as 100 % accuracy of the mathematical model. 2025 The Author(s) -
Factors influencing user perception on mobile social networking apps /
Sumedha Journal Of Management, Vol.4, Issue 2, pp.429-448, ISSN No: 2277-6753. -
Factors influencing user perception on mobile social networking apps /
Sumedha Journal of Management, Vol.4, Issue 2, pp.429-448, ISSN No: 2277-6753. -
Impact of smartphone news apps on print media - A twin TAM framework /
IOSR Journal Of Business And Management, Vol.17, Issue 4, pp.449-457, ISSN No: 2278-487X (Online) 2319-7668 (Print). -
Effect of inoculum density and different media on the growth of hairy roots and production of withanolide-A from withaniasomnifera /
Mapana Journal of Sciences, Vol. 16(4),pp.13-22. ISSN 0975-3303. -
Heuristic and biases related to finanical investment and the role of behavioral finance in investment decisions - A study /
Zenith International Journal Of Business Economics And Management Research, Vol.5, Issue 12, pp. -
Entropy generation analysis of magneto-nanoliquids embedded with aluminium and titanium alloy nanoparticles in microchannel with partial slips and convective conditions
Purpose: Outstanding features such as superior electrical conductivity and thermal conductivity of alloy nanoparticles with working fluids make them ideal materials to be used as coolants in microelectromechanical systems (MEMSs). This paper aims to investigate the effects of different alloy nanoparticles such as AA7075 and Ti6Al4V on microchannel flow of magneto-nanoliquids with partial slip and convective boundary conditions. Flow features are explored with the effects of magnetism and nanoparticle shape. Heat transport of fluid includes radiative heat, internal heat source/sink, viscous and Joule heating phenomena. Design/methodology/approach: Suitable dimensionless variables are used to reduce dimensional governing equations into dimensionless ordinary differential equations. The relevant dimensionless ordinary differential systems are computed numerically by using RungeKuttaFehlberg-based shooting approach. Pertinent results of velocity, temperature, entropy number and Bejan number for assorted values of physical parameters are comprehensively discussed. Also, a closed-form solution is obtained for momentum equation for a particular case. Analytical results agree perfectly with numerical results. Findings: It is established that the entropy production can be improved with radiative heat, Joule heating, convective heating and viscous dissipation aspects. The entropy production is higher in the case of Ti6Al4V-H2O nanofluid than AA7075-H2O. Further, the inequality Ns(?)Sphere > Ns(?)Hexahedran > Ns(?)Tetrahydran > Ns(?)Column > Ns(?)Lamina holds true. Originality/value: Effects of aluminium and titanium alloy nanoparticles in microchannel flows by using viscous dissipation and Joule heating are investigated for the first time. Flow features are explored with the effects of magnetism and nanoparticle shape. The results for different alloy nanoparticles such as AA7075 and Ti6Al4V have been compared. 2019, Emerald Publishing Limited. -
Structural investigation of higher order members of bismuth system superconductors /
International Journal Of Chemtech Research, Vol.6, Issue 3, pp.635-637, ISSN No: 0974-4290. -
Alkali-activated concrete paver blocks made with recycled asphalt pavement (RAP) aggregates /
Case Studies In Construction Materials, Vol.12, pp.2214-5095, ISSN No: 2214-5095. -
A precise method for gender cataloguing using a minimum distance classifier /
The International Journal of Engineering and Science, Vol-3 (2), pp. 1-4. ISSN (p)-2319-1805 ISSN (e)-2319-1813 -
An incisive framework for attention deficit hyperactivity disorder discernment /
Current Trends in Technology and Science, Vol-3 (2), pp. 65-68. ISSN-2279-0535 -
Alphabet recognition of American sign language:A hand gesture recognition approach using sift algorithm /
International Journal of Artificial Intelligence & Applications Vol.4, No.1, pp.105-115 ISSN No. 0975-900X (O) 0976-2191 (P) -
Sub-type discernment of attention deficit hyperactive disorder in children using a cluster partitioning algorithm
Background/Objectives: Attention deficit hyperactive disorder is one major neuropsychiatric disorder particularly found in children. This medical disorder is difficult to identify and quantify, even if done, it is very subjective as it is the discretion of the psychiatrists or parents. Methods/Statistical analysis: The most exigent task after identifying ADHD children is to find their exact deficiency of what is the category, is it a hyperactive disorder, an impulsive disorder or an attention deficit disorder. Each category insists a diverse form of treatment and training. With the MRI image data the Tr values are estimated and given for clustering, a k-means algorithm was deployed for clustering. Findings: With different distance measures k-means was able to cluster precisely the three categories from the data. The result obtained would be a very substantial data for the medical physicists and an inevitable philanthropic contribution for the children society combating against this disorder. Applications/Improvements: The method adopted is novel and concise approach to identify the type of ADHD prevalent children. The method can be further perfected and completely automated to identify the category of ADHD in children.