Search results for: excited state hydrogen transfer

Authors: Udit Mohanty, Mari Lundstrom

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Electrochemical investigation by cyclic voltammetry was conducted to explore the polarization behavior of reactions occurring in nickel electrowinning in presence of cationic impurities such as Ca2+ (0-100 mg/L), Na+ (1-10 g/L) and Mg2+ (10-100 mg/L). A comparative study was devised between industrial and synthetic electrolytes to observe the shift in the nucleation overpotentials of nickel deposition, dissolution and hydrogen evolution reactions at the cathode and anode respectively. Significant polarization of cathodic reactions were observed with concentrations of Na ≥ 8g /L and Ca ≤ 40 mg /L in the synthetic electrolytes. Nevertheless, a progressive increase in the concentration of Ca, Mg and Na in the industrial electrolyte demonstrated a depolarization behavior in the cathodic reactions related to nickel deposition and/or hydrogen evolution. Synergistic effect of Ca with Mg and Na in both the industrial and synthetic electrolytes induced a notable depolarization effect, also reflected in the peak currents.

Keywords: cationic impurities, cyclic voltammetry, electrowinning, nickel, polarization

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Authors: Vimal Kumar Chouksey, S. P. Sharma

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This paper deals with theoretical analysis of performance of solar air collector having its duct packed with blackened wire screen matrices. The heat transfer equations for two-dimensional fully developed fluid flows under quasi-steady-state conditions have been developed in order to analyze the effect of bed depth on performance. A computer programme is developed in C++ language to estimate the temperature rise of entering air for evaluation of performance by solving the governing equations numerically using relevant correlations for heat transfer coefficient for packed bed systems. Results of air temperature rise and thermal efficiency obtained from the analysis have been compared with available experimental results and results have been found fairly in closed agreement. It has been found that there is considerable enhancement in performance with packed bed collector upto a certain total bed depth. Effect of total bed depth on efficiency show that there is an upper limiting value of total bed depth beyond which the thermal efficiency begins to fall again and this type of characteristics behavior is observed at all mass flow rate.

Keywords: plane collector, solar air heater, solar energy, wire screen packed bed

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Authors: Parth Mehta, Vedasri Bai Khavala, Prabhu Rajagopal, Tiju Thomas

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There is an increasing need for alternative clean fuels, and hydrogen (H₂) has long been considered a promising solution with a high calorific value (142MJ/kg). However, the storage of H₂ and expensive processes for its generation have hindered its usage. Sodium borohydride (NaBH₄) can potentially be used as an economically viable means of H₂ storage. Thus far, there have been attempts to optimize the life of NaBH₄ (half-life) in aqueous media by stabilizing it with sodium hydroxide (NaOH) for various pH values. Other reports have shown that H₂ yield and reaction kinetics remained constant for all ratios of H₂O to NaBH₄ > 30:1, without any acidic catalysts. Here we highlight the importance of pH and H₂O: NaBH₄ ratio (80:1, 40:1, 20:1 and 10:1 by weight), for NaBH₄ stabilization (half-life reaction time at room temperature) and corrosion minimization of H₂ reactor components. It is interesting to observe that at any particular pH>10 (e.g., pH = 10, 11 and 12), the H₂O: NaBH₄ ratio does not have the expected linear dependence with stability. On the contrary, high stability was observed at the ratio of 10:1 H₂O: NaBH₄ across all pH>10. When the H₂O: NaBH₄ ratio is increased from 10:1 to 20:1 and beyond (till 80:1), constant stability (% degradation) is observed with respect to time. For practical usage (consumption within 6 hours of making NaBH₄ solution), 15% degradation at pH 11 and NaBH₄: H₂O ratio of 10:1 is recommended. Increasing this ratio demands higher NaOH concentration at the same pH, thus requiring a higher concentration or volume of acid (e.g., HCl) for H₂ generation. The reactions are done with tap water to render the results useful from an industrial standpoint. The observed stability regimes are rationalized based on complexes associated with NaBH₄ when solvated in water, which depend sensitively on both pH and NaBH₄: H₂O ratio.

Keywords: hydrogen, sodium borohydride, stability optimization, H₂O:NaBH₄ ratio

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Authors: Eny Suastuti

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This paper is about state’s capital equity in establishing State-owned Company (PT Merpati Persero). Under private law regime, PT Merpati Persero equity is a state asset allocated separately from the State Budget. Consequently, it is no longer a state asset; rather, it becomes a part of company assets. The adoption of Act No. 17 of 2003 on State Finance, Act No. 31 of 1999, which is amended by Act No. 20 of 2001 on Eradication of Corrupt Practices, Act No. 15 of 2004 on Auditing, Management, and Accountability of State Finance, and Act No. 15 of 2006 Audit Board raises legal issues of whether State-owned Company’s (PT Merpati Persero) loss may be deemed as loss on state finance made by the Directors of PT Merpati Persero, which implication leads to corrupt practices conducted by the Directors. The principle of civil law states that state assets are separated from the state budget is not a government asset. Therefore the case of a lease agreement 2 (two) units of Boeing 737-400 and Boeing 737-500 between PT Merpati Nusantara Airlines with companies Third Stone Aircraft Leasing Group (TALG) the United States cannot be prosecuted under Articles 2 and 3 of Act No. 31 of 1999 Jo Act No. 20 of 2001 on Eradication of Corrupt Practices (Law PTPK). From this paper, three things are found. First, state’s capital equity, which has been allocated separately from state assets in establishing the PT Merpati Perserois not state asset; rather, it is company’s asset. Second, in the case of mismanagement leading to company loss, the Directors of PT Merpati Persero may not be charged with committing corrupt practice as prescribed in Articles 2 and 3 of Corrupt Practices Eradication Law. Third, misperception has been made by judicial practices since the courts consider loss in certain transaction made by Directors of PT Merpati Persero to be loss of state finance whose implication is applicability of Articles 2 and 3 of Corrupt Practices Eradication Law.

Keywords: corrupt practice, loss, state's capital equity, state finance (PT Merpati Persero)

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Authors: Elene Tatunashvili, Bun Chan, Philippe E. Nashar, Christopher S. P. McErlean

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The reduction of aryl diazonium salts is one of the most efficient ways to generate aryl radicals for use in a wide range of transformations, including Sandmeyer-type reactions, Meerwein arylations of olefins and Gomberg-Bachmann-Hey arylations of heteroaromatic systems. The aryl diazonium species can be reduced electrochemically, by UV irradiation, inner-sphere and outer-sphere single electron transfer processes (SET) from metal salts, SET from photo-excited organic catalysts or fragmentation of adducts with weak bases (acetate, hydroxide, etc.). This paper details an approach for the metal-free reduction of aryl diazonium salts, which facilitates the efficient synthesis of various aromatic compounds under exceedingly mild reaction conditions. By measuring the oxidation potential of a number of organic molecules, a series of nucleophiles were identified that reduce aryl diazonium salts via the addition-fragmentation mechanism. This approach leads to unprecedented operational simplicity: The reactions are very rapid and proceed in the open air; there is no need for external irradiation or heating, and the process is compatible with a large number of radical reactions. We illustrate these advantages by using the addition-fragmentation strategy to regioselectively arylate a series of heterocyclic compounds, to synthesize ketones by arylation of silyl enol ethers, and to synthesize benzothiophene and phenanthrene derivatives by radical annulation reactions.

Keywords: diazonium salts, hantzsch esters, oxygen, radical reactions, synthetic methods

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Authors: S. H. Bae, D. W. Cho, W. B. Jeong, J. R. Cho

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Fatigue fracture of an aluminum welded structure is a phenomenon frequently occurring from pores in a weld. In order to grasp the state of the welded structure in operation in real time, the acceleration signal of the structure is measured. At this time, the vibration characteristic of the signal according to the fatigue load is an important parameter of the state diagnosis. This paper was an experimental study on the variation of vibration characteristics of welded beams with vibration aging (especially bending vibration). First simple beams were produced according to welding conditions. Each beam was vibrated and measured beam's PSD (power spectral density) according to the degree of aging. Also, modal testing was conducted to compare the transfer functions of welded beams. Testing result shows that the natural frequencies of the beam changed with the vibration aging due to the change of stiffness in welding part and its stiffness was estimated by the finite element method.

Keywords: modal testing, natural frequency, vibration aging, welded structure

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Authors: Pelin Altay, Ahmed El-Shafei, Peter J. Hauser, Nevin Cigdem Gursoy

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Exceedingly high temperatures are used (around 95 °C) to perform hydrogen peroxide bleaching of cotton fabrics in textile industry, which results in high energy consumption and also gives rise to significant fiber damage. Activated bleach systems have the potential to produce more efficient bleaching through increased oxidation rates with reducing energy cost, saving time and causing less fiber damage as compared to conventional hot peroxide bleaching. In this study, a cationic bleach activator was synthesized using caprolactam as a leaving group and triethylamine as a cationic group to establish an activated peroxide system for low temperature bleaching. Cationic bleach activator was characterized by FTIR, 1H NMR and mass spectrometry. The bleaching performance of the prototype cationic bleach activator was evaluated and optimizing the bleach recipe was performed.

Keywords: bleach activator, cotton bleaching, hydrogen peroxide bleaching, low temperature bleaching

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Authors: J. C. Cheng, Y. L. Tsay, Z. D. Chan, C. H. Yang

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In this study the physical system under consideration is a three-dimensional (3-D) cabinet with arrays of block heat sources mounted on one of the walls of the cabinet. The block heat sources dissipate heat to the cabinet surrounding through the conjugate conduction and natural convection. The results illustrate that the difference in hot spot temperatures of the system (θH) for the situations with and without consideration of thermal interaction is higher for smaller Rayleigh number (Ra), and can be up to 94.73% as Ra=10^5. In addition, the heat transfer characteristics depends strongly on the dimensionless heat conductivity of cabinet wall (Kwf), heat conductivity of block (Kpf) and length of cabinet (Ax). The maximum reduction in θH is 70.01% when Kwf varies from 10 to 1000, and it is 30.07% for Ax from 0.5 to 1. While the hot spot temperature of system is not sensitive to the cabinet angle (Φ).

Keywords: block heat sources, 3-D cabinet, thermal interaction, heat transfer

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Authors: Yumei Wang, Xiaoyu Xu, Li Lu

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Solid-state battery adopts solid-state electrolyte such as oxide- and composite-based solid electrolytes. With the adaption of nonflammable or less flammable solid electrolytes, the safety of solid-state batteries can be largely increased. NASICON (Na₃Zr₂Si₂PO₁₂, NZSP) is one of the sodium ion conductors that possess relatively high ionic conductivity, wide electrochemical stable range and good chemical stability. Therefore, it has received increased attention. We report the development of high-density NZSP through liquid phase sintering and its organic-inorganic composite electrolyte. Through reactive liquid phase sintering, the grain boundary conductivity can be largely enhanced while using an organic-inorganic composite electrolyte, interfacial wetting and impedance can be largely reduced hence being possible to fabricate scalable solid-state batteries.

Keywords: solid-state electrolyte, composite electrolyte, electrochemical performance, conductivity

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Authors: Siddhant Srivastav, Soumyaranjan Mishra, Sumanta Kumar Meher

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Researchers are attempting to develop extremely efficient electrochemical energy storage technologies as a result of the phenomenal advancement of portable electronic devices. Because of their improved electrical conductivity and narrower band gap, transition metal selenide-based nanostructures have piqued the interest of many researchers in this field. Based on this concept, we present a simple anion exchange hydrothermal synthesis method for synthesizing manganese and nickel based selenide (Mn/NiSe2) nanostructure for use in all-solid-state asymmetric supercapacitors. According to the comprehensive physicochemical characterizations, the material has lowly crystalline properties, a distinct porous microstructure, and a significant bonding contact between the metal and the selenium. The electrochemical investigations of the Mn/NiSe2 electrode material revealed supercapacitive charge discharge properties, excellent electro-kinetic reversibility, and minimal charge transfer resistance (Rct). Furthermore, the all-solid-state asymmetric supercapacitor device assembled using Mn/NiSe2 as positive electrode, nitrogen doped reduced graphene oxide (N-rGO) as negative electrode, and PVA-KOH gel as electrolyte/separator exhibit good redox behaviour, excellent charge-discharge properties with negligible voltage (IR) drop, and lower impedance characteristics. The solid state asymmetric supercapacitor device (Mn/NiSe2||N-rGO) demonstrated the power density of ultra-capacitors and the energy density of rechargeable batteries. Conclusively, the Mn/NiSe2 has been proposed as a potential outstanding electrode material for the next generation of all-solid-state asymmetric supercapacitors.

Keywords: anion exchange, asymmetric supercapacitor, supercapacitive charge-discharge, voltage drop

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Authors: Salma Parvin, M. A. Alim

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The convective and radiative heat transfer performance and entropy generation on forced convection through a direct absorption solar collector (DASC) is investigated numerically. Four different fluids, including Cu-water nanofluid, Al₂O₃-waternanofluid, TiO₂-waternanofluid, and pure water are used as the working fluid. Entropy production has been taken into account in addition to the collector efficiency and heat transfer enhancement. Penalty finite element method with Galerkin’s weighted residual technique is used to solve the governing non-linear partial differential equations. Numerical simulations are performed for the variation of mass flow rate. The outcomes are presented in the form of isotherms, average output temperature, the average Nusselt number, collector efficiency, average entropy generation, and Bejan number. The results present that the rate of heat transfer and collector efficiency enhance significantly for raising the values of m up to a certain range.

Keywords: DASC, forced convection, mass flow rate, nanofluid

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Authors: Mohammed Farag, Mina Attari, S. Andrew Gadsden, Saeid R. Habibi

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Battery state of charge (SOC) estimation is an important parameter as it measures the total amount of electrical energy stored at a current time. The SOC percentage acts as a fuel gauge if it is compared with a conventional vehicle. Estimating the SOC is, therefore, essential for monitoring the amount of useful life remaining in the battery system. This paper looks at the implementation of three nonlinear estimation strategies for Li-Ion battery SOC estimation. One of the most common behavioral battery models is the one state hysteresis (OSH) model. The extended Kalman filter (EKF), the smooth variable structure filter (SVSF), and the time-varying smoothing boundary layer SVSF are applied on this model, and the results are compared.

Keywords: state of charge estimation, battery modeling, one-state hysteresis, filtering and estimation

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Authors: Raef Cherif, Houssine Bakkali, Wafaa El Khatiri, Yacine Yaddaden

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The analysis of how vibrations are transmitted between components is required in many engineering applications. Transfer path analysis (TPA) has been a valuable engineering tool for solving Noise, Vibration, and Harshness (NVH problems using sub-structuring applications. The most challenging part of a TPA analysis is estimating the equivalent forces at the contact points between the active and the passive side. Component TPA in situ Method calculates these forces by inverting the frequency response functions (FRFs) measured at the passive subsystem, relating the motion at indicator points to forces at the interface. However, matrix inversion could pose problems due to the ill-conditioning of the matrices leading to inaccurate results. This paper establishes a TPA model for an academic system consisting of two plates linked by four springs. A numerical study has been performed to improve the interface forces identification. Several parameters are studied and discussed, such as the singular value rejection and the number and position of indicator points chosen and used in the inversion matrix.

Keywords: transfer path analysis, matrix inverse method, indicator points, SVD decomposition

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Authors: Wahab Ali Shah, Junjia He

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Transferring electrical power without any wiring has been a dream since late 19^th century. There were some advances in this area as to know more about microwave systems. However, this subject has recently become very attractive due to their practiScal systems. There are low power applications such as charging the batteries of contactless tooth brushes or implanted devices, and higher power applications such as charging the batteries of electrical automobiles or buses. In the first group of applications operating frequencies are in microwave range while the frequency is lower in high power applications. In the latter, the concept is also called inductive power transfer. The aim of the paper is to have an overview of the inductive power transfer for electrical vehicles with a special concentration on coil design and power converter simulation for static charging. Coil design is very important for an efficient and safe power transfer. Coil design is one of the most critical tasks. Power converters are used in both side of the system. The converter on the primary side is used to generate a high frequency voltage to excite the primary coil. The purpose of the converter in the secondary is to rectify the voltage transferred from the primary to charge the battery. In this paper, an inductive power transfer system is studied. Inductive power transfer is a promising technology with several possible applications. Operation principles of these systems are explained, and components of the system are described. Finally, a single phase 2 kW system was simulated and results were presented. The work presented in this paper is just an introduction to the concept. A reformed compensation network based on traditional inductor-capacitor-inductor (LCL) topology is proposed to realize robust reaction to large coupling variation that is common in dynamic wireless charging application. In the future, this type compensation should be studied. Also, comparison of different compensation topologies should be done for the same power level.

Keywords: coil design, contactless charging, electrical automobiles, inductive power transfer, operating frequency

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Authors: Mina Esmi Jahromi, Mehdi Khiadani

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Plunging water jets discharging into turbulent crossflows are capable of providing efficient air water interfacial area, which is desirable for the process of mass transfer. Although several studies have been dedicated to the air entrainment by water jets impinging into stagnant water, very few studies have focused on the water jets in crossflows. This study investigates development of the two-phase flow as a result of the jet impingements into crossflows by means of image processing technique and CFD simulations. Investigations are also conducted on the oxygen transfer and a correlation is established between the aeration properties and the oxygenation capacity of water jets in crossflows. This study helps the optimal design and the effective operation of the industrial and the environmental equipment incorporating water jets in crossflows.

Keywords: air entrainment, CFD simulation, image processing, jet in crossflow, oxygen transfer, two-phase flow

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Authors: Arash Mirabdolah Lavasani, Taher Maarefdoost

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Effect of blockage ratio on heat transfer from non-circular tube is studied experimentally. For doing this experiment a suction type low speed wind tunnel with test section dimension of 14×14×40 and velocity in rage of 7-20 m/s was designed. The blockage ratios varied between 1.5 to 7 and Reynolds number based on equivalent diameter varies in range of 7.5×103 to 17.5×103. The results show that by increasing blockage ratio from 1.5 to 7, drag coefficient of the cam shaped tube decreased about 55 percent. By increasing Reynolds number, Nusselt number of the cam shaped tube increases about 40 to 48 percent in all ranges of blockage ratios.

Keywords: wind tunnel, non-circular tube, blockage ratio, experimental heat transfer, cross-flow

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Authors: R. F. Vieira, S. A. Figueiredo, O. M. Freitas, V. F. Domingues, C. Delerue-Matos

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The presence of sulphur compounds like hydrogen sulphide and mercaptans is one of the reasons for waste-water treatment and waste management being associated with odour emissions. In this context having a quantifying method for these compounds helps in the optimization of treatment with the goal of their elimination, namely biofiltration processes. The aim of this study was the development of a method for quantification of odorous gases in waste treatment plants air samples. A method based on head space solid phase microextraction (HS-SPME) coupled with gas chromatography - flame photometric detector (GC-FPD) was used to analyse H2S and Metil Mercaptan (MM). The extraction was carried out with a 75-μm Carboxen-polydimethylsiloxane fiber coating at 22 ºC for 20 min, and analysed by a GC 2010 Plus A from Shimadzu with a sulphur filter detector: splitless mode (0.3 min), the column temperature program was from 60 ºC, increased by 15 ºC/min to 100 ºC (2 min). The injector temperature was held at 250 ºC, and the detector at 260 ºC. For calibration curve a gas diluter equipment (digital Hovagas G2 - Multi Component Gas Mixer) was used to do the standards. This unit had two input connections, one for a stream of the dilute gas and another for a stream of nitrogen and an output connected to a glass bulb. A 40 ppm H2S and a 50 ppm MM cylinders were used. The equipment was programmed to the selected concentration, and it automatically carried out the dilution to the glass bulb. The mixture was left flowing through the glass bulb for 5 min and then the extremities were closed. This method allowed the calibration between 1-20 ppm for H2S and 0.02-0.1 ppm and 1-3.5 ppm for MM. Several quantifications of air samples from inlet and outlet of a biofilter operating in a waste management facility in the north of Portugal allowed the evaluation the biofilters performance.

Keywords: biofiltration, hydrogen sulphide, mercaptans, quantification

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Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method show good agreement with xperimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. the intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide

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Authors: Shashank Gahlaut, Chandrashekhar Sharan, J. P. Singh

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Increasing incidence of antibiotic-resistant bacteria is a big concern for the treatment of pathogenic diseases. The effect of treatment of patients with antibiotics often leads to the evolution of antibiotic resistance in the pathogens. The detection of antibiotic or antimicrobial resistant bacteria (microbes) is quite essential as it is becoming one of the big threats globally. Here we propose a novel technique to tackle this problem. We are taking a step forward to prevent the infections and diseases due to drug resistant microbes. This detection is based on some unique features of silver (a noble metal) nanorods (AgNRs) which are fabricated by a physical deposition method called thermal glancing angle deposition (GLAD). Silver nanorods are found to be highly sensitive and selective for hydrogen sulfide (H2S) gas. Color and water wetting (contact angle) of AgNRs are two parameters what are effected in the presence of this gas. H₂S is one of the major gaseous products evolved in the bacterial metabolic process. It is also known as gasotransmitter that transmits some biological singles in living systems. Nitric Oxide (NO) and Carbon mono oxide (CO) are two another members of this family. Orlowski (1895) observed the emission of H₂S by the bacteria for the first time. Most of the microorganism produce these gases. Here we are focusing on H₂S gas evolution to determine live/dead and antibiotic-resistant bacteria. AgNRs array has been used for the detection of H₂S from micro-organisms. A mobile app is also developed to make it easy, portable, user-friendly, and cost-effective.

Keywords: antibiotic resistance, hydrogen sulfide, live and dead bacteria, mobile app

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Authors: N. Khelloul, N. Benhalima, A. Chouaih, F. Hamzaoui

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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method shows good agreement with experimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that 2-Chloro-N-(2-methylphenyl) benzamide 2 molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, HOMO, LUMO, NLO

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Authors: Juliana A. B. Silva, Caio H. T. L. Albuquerque, Leonardo L. dos Santos, Cristiane K. Oliveira, Ivani Malvestiti, Fernando Hallwass, Ricardo L. Longo

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Complexes with lanthanide ions have been extensively studied due to their applications as luminescent, magnetic and catalytic materials as molecular or extended crystals, thin films, glasses, polymeric matrices, ionic liquids, and in solution. NMR chemical shift data in solution have been reported and suggest fluxional structures in a wide range of coordination compounds with rare earth ions. However, the fluxional mechanisms for these compounds are still not established. This structural fluxionality may affect the photophysical, catalytic and magnetic properties in solution. Thus, understanding the structural interconversion mechanisms may aid the design of coordination compounds with, for instance, improved (electro)luminescence, catalytic and magnetic behaviors. The [Eu(btfa)₃bipy] complex, where btfa= 4,4,4-trifluoro-1-phenyl-1,3-butanedionate and bipy= 2,2’-bipiridyl, has a well-defined X-ray crystallographic structure and preliminary 1H NMR data suggested a structural fluxionality. Thus, we have investigated a series of coordination compounds with lanthanide ions [Ln(btfa)₃L], where Ln = La, Eu, Gd or Yb and L= bipy or phen (phen=1,10-phenanthroline) using a combined theoretical-experimental approach. These complexes were synthesized and fully characterized, and detailed NMR measurements were obtained. They were also studied by quantum chemical computational methods (DFT-PBE0). The aim was to determine the relevant factors in the structure of these compounds that favor or not the fluxional behavior. Measurements of the 1H NMR signals at variable temperature in CD₂Cl₂ of the [Eu(btfa)₃L] complexes suggest that these compounds have a fluxional structure, because the crystal structure has non-equivalent btfa ligands that should lead to non-equivalent hydrogen atoms and thus to more signals in the NMR spectra than those obtained at room temperature, where all hydrogen atoms of the btfa ligands are equivalent, and phen ligand has an effective vertical symmetry plane. For the [Eu(btfa)₃bipy] complex, the broadening of the signals at –70°C provides a lower bound for the coalescence temperature, which indicates the energy barriers involved in the structural interconversion mechanisms are quite small. These barriers and, consequently, the coalescence temperature are dependent upon the radii of the lanthanide ion as well as to their paramagnetic effects. The PBE0 calculated structures are in very good agreement with the crystallographic data and, for the [Eu(btfa)₃bipy] complex, this method provided several distinct structures with almost the same energy. However, the energy barrier for structural interconversion via dissociative pathways were found to be quite high and could not explain the experimental observations. Whereas the pseudo-rotation pathways, involving the btfa and bipy ligands, have very small activation barriers, in excellent agreement with the NMR data. The results also showed an increase in the activation barrier along the lanthanide series due to the decrease of the ionic radii and consequent increase of the steric effects. TD-DFT calculations showed a dependence of the ligand donor state energy with different structures of the complex [Eu(btfa)₃phen], which can affect the energy transfer rates and the luminescence. The energy required to promote the structural fluxionality may also enhance the luminescence quenching in solution. These results can aid in the design of more luminescent compounds and more efficient devices.

Keywords: computational chemistry, lanthanide-based compounds, NMR, structural fluxionality

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Authors: Nouf Alharbi, James O'shea

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For decades, renewable energy sources have received considerable global interest due to the increase in fossil fuel consumption. The abundant energy produced by sunlight makes dye-sensitised solar cells (DSSCs) a promising alternative compared to conventional silicon and thin film solar cells due to their transparency and tunable colours, which make them suitable for applications such as windows and glass facades. The transfer of an excited electron onto the surface is an important procedure in the DSSC system, so different groups of dye molecules were studied on the rutile TiO2 (110) surface. Currently, the study of organic dyes has become an interest of researchers due to ruthenium being a rare and expensive metal, and metal-free organic dyes have many features, such as high molar extinction coefficients, low manufacturing costs, and ease of structural modification and synthesis. There are, of course, some groups that have developed organic dyes and exhibited lower light-harvesting efficiency ranging between 4% and 8%. Since most dye molecules are complicated or fragile to be deposited by thermal evaporation or sublimation in the ultra-high vacuum (UHV), all dyes (i.e, D5, SC4, and R6) in this study were deposited in situ using the electrospray deposition technique combined with X-ray photoelectron spectroscopy (XPS) as an alternative method to obtain high-quality monolayers of titanium dioxide. These organic molecules adsorbed onto rutile TiO2 (110) are explored by XPS, which can be used to obtain element-specific information on the chemical structure and study bonding and interaction sites on the surface.

Keywords: dyes, deposition, electrospray, molecules, organic, rutile, sensitised, XPS

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Authors: Ali Khaleel Kareem, Shian Gao, Ahmed Qasim Ahmed

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A numerical investigation of unsteady mixed convection heat transfer in a 3D moving top wall enclosure, which has a central rotating cylinder and uses either artificial roughness on the bottom hot plate or smooth bottom hot plate to study the heat transfer enhancement, is completed for fixed circular cylinder, and anticlockwise and clockwise rotational speeds, -1 ≤ Ω ≤ 1, at Reynolds number of 5000. The top lid-driven wall was cooled, while the other remaining walls that completed obstructed cubic were kept insulated and motionless. A standard k-ε model of Unsteady Reynolds-Averaged Navier-Stokes (URANS) method is involved to deal with turbulent flow. It has been clearly noted that artificial roughness can strongly control the thermal fields and fluid flow patterns. Ultimately, the heat transfer rate has been dramatically increased by involving artificial roughness on the heated bottom wall in the presence of rotating cylinder.

Keywords: artificial roughness, lid-driven cavity, mixed convection heat transfer, rotating cylinder, URANS method

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Authors: Nikhil S. Mane, Mukund L. Harugade, Narayan V. Hargude, Vishal P. Patil

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The fluids exposed to magnetic field can enhance the convective heat transfer by inducing secondary convection currents due to Lorentz force. The use of magnetohydrodynamic (MHD) forces in power generation and mass transfer is increasing steadily but its application to enhance the convective currents in fluids needed to be explored. The enhancement in convective heat transfer using MHD forces can be employed in heat exchangers, cooling of molten metal, vapour compression refrigeration (VCR) systems etc. The effective increase in the convective heat transfer without any additional energy consumption will lead to the energy efficient heat exchanging devices. In this work, the effect of MHD forces on the performance of air conditioning system working on the VCR system is studied. The refrigerant in VCR system is exposed to the magnetic field which influenced the flow of refrigerant. The different intensities of magnets are used on the different liquid refrigerants and investigation on performance of split air conditioning system is done under different loading conditions. The results of this research work show that the application of magnet on refrigerant flow has positive influence on the coefficient of performance (COP) of split air conditioning system. It is also observed that with increasing intensity of magnetic force the COP of split air conditioning system also increases.

Keywords: magnetohydrodynamics, heat transfer enhancement, VCRS, air conditioning, refrigeration

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Authors: Jung-Feng Hsieh, Chu Ze Chen

Abstract:

Curcumin is the main active compound of turmeric that can inhibit the activities of α-glucosidase and xanthine oxidase (XO). α-Glucosidase and XO inhibitors are widely used to treat patients with diabetes mellitus and gout, respectively; therefore, the objective of this research was to evaluate the inhibitory activities of curcumin and its analogs against α-glucosidase and XO. Our results demonstrated that CM-F had the strongest antioxidant activity with a half-maximal effective concentration (EC50) of 9.39 ± 0.16 μM, which was superior to vitamin E (EC50=17.03 ± 0.09 μM). CM-F also exhibited potent inhibitory activity against XO with an IC50 value of 6.14 ± 0.38 μM and enzyme kinetic results revealed competitive inhibition of XO. We also found that CM-1 and CM-2 inhibited α-glucosidase with IC50 values of 21.06 ± 0.92 μM and 5.95 ± 0.09 μM, respectively, and kinetic studies indicated that both CM-1 and CM-2 are mixed competitive inhibitors of α-glucosidase. Furthermore, docking simulation identified five hydrogen bonds between XO and CM-F; however, only one and two hydrogen bonds are involved in CM-1 and CM-2 binding to α-glucosidase, respectively. Accordingly, curcumin and its analogs have the potential to be used in the treatment of patients with diabetes mellitus and gout.

Keywords: curcumin, α-glucosidase, inhibitor, xanthine oxidase

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Authors: Suwimon Saneewong Na Ayuttaya

Abstract:

This paper presents a numerical investigation of electrically driven flow for enhancing convective heat transfer in a channel flow. This study focuses on the electrode arrangements, number of electrode and electrical voltage on Electrohydrodynamics (EHD) and effect of airflow driven on solid sample surface. The inlet airflow and inlet temperature are 0.35 m/s and 60 ^oC, respectively. High electrical voltage is tested in the range of 0-30 kV and number of electrode is tested in the range of 1-5. The numerical results show that electric field intensity is depended on electrical voltage and number of electrode. Increasing number of electrodes is increased shear flow, so swirling flow is increased. The swirling flows from aligned and staggered arrangements are affecting within the solid sample. When electrical voltage is increased, temperature distribution and convective heat transfer on the solid sample are significantly increased due to the electric force much stronger.

Keywords: electrohydrodynamics (EHD), swirling flow, convective heat transfer, solid sample

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Authors: Clara Shenderey, Helena Vitoshkin, Mordechai Barak, Avraham Arbel

Abstract:

Greenhouse cultivation is an energy-intensive process due to the high demands on cooling or heating according to external climatic conditions, which could be extreme in the summer or winter seasons. The thermal radiation rate inside a greenhouse depends mainly on the type of covering material and greenhouse construction. Using additional thermal screens under a greenhouse covering combined with a dehumidification system improves the insulation and could be cost-effective. Greenhouse covering material usually contains protective ultraviolet (UV) radiation additives to prevent the film wear, insect harm, and crop diseases. This paper investigates the overall heat transfer coefficient, or U-value, for greenhouse polyethylene covering contains UV-additives and glass covering with or without a thermal screen supplement. The hot-box method was employed to evaluate overall heat transfer coefficients experimentally as a function of the type and number of the thermal screens. The results show that the overall heat transfer coefficient decreases with increasing the number of thermal screens as a hyperbolic function. The overall heat transfer coefficient highly depends on the ability of the material to reflect thermal radiation. Using a greenhouse covering, i.e., polyethylene films or glass, in combination with high reflective thermal screens, i.e., containing about 98% of aluminum stripes or aluminum foil, the U-value reduces by 61%-89% in the first case, whereas by 70%-92% in the second case, depending on the number of the thermal screen. Using thermal screens made from low reflective materials may reduce the U-value by 30%-57%. The heat transfer coefficient is an indicator of the thermal insulation properties of the materials, which allows farmers to make decisions on the use of appropriate thermal screens depending on the external and internal climate conditions in a greenhouse.

Keywords: energy-saving thermal screen, greenhouse cover material, heat transfer coefficient, hot box

Procedia PDF Downloads 146

Authors: Aicha Akrout, Amira Echtioui, Mohamed Ghorbel

Abstract:

Pneumonia remains a significant global health concern, posing a substantial threat to human lives due to its contagious nature and potentially fatal respiratory complications caused by bacteria, fungi, or viruses. The reliance on chest X-rays for diagnosis, although common, often necessitates expert interpretation, leading to delays and potential inaccuracies in treatment. This study addresses these challenges by employing transfer learning techniques to automate the detection of lung diseases, with a focus on pneumonia. Leveraging three pre-trained models, VGG-16, ResNet50V2, and MobileNetV2, we conducted comprehensive experiments to evaluate their performance. Our findings reveal that the proposed model based on VGG-16 demonstrates superior accuracy, precision, recall, and F1 score, achieving impressive results with an accuracy of 93.75%, precision of 94.50%, recall of 94.00%, and an F1 score of 93.50%. This research underscores the potential of transfer learning in enhancing pneumonia diagnosis and treatment outcomes, offering a promising avenue for improving healthcare delivery and reducing mortality rates associated with this debilitating respiratory condition.

Keywords: chest x-ray, lung diseases, transfer learning, pneumonia detection

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Authors: Jiin-Yuh Jang, Yu-Feng Gan

Abstract:

In order to improve the comprehensive mechanical properties of the steel, the cooling rate, and the temperature distribution must be controlled in the cooling process. A three-dimensional numerical model for the prediction of the heat transfer coefficient distribution of H-beam in the controlled cooling process was performed in order to obtain the uniform temperature distribution and minimize the maximum stress and the maximum deformation after the controlled cooling. An algorithm developed with a simplified conjugated-gradient method was used as an optimizer to optimize the heat transfer coefficient distribution. The numerical results showed that, for the case of air cooling 5 seconds followed by water cooling 6 seconds with uniform the heat transfer coefficient, the cooling rate is 15.5 (℃/s), the maximum temperature difference is 85℃, the maximum the stress is 125 MPa, and the maximum deformation is 1.280 mm. After optimize the heat transfer coefficient distribution in control cooling process with the same cooling time, the cooling rate is increased to 20.5 (℃/s), the maximum temperature difference is decreased to 52℃, the maximum stress is decreased to 82MPa and the maximum deformation is decreased to 1.167mm.

Keywords: controlled cooling, H-Beam, optimization, thermal stress

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Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G(d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G(d,p) method show good agreement with experimental X-ray data. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide, polarizability

Procedia PDF Downloads 325