Search results for: intermolecular proton transfer

Authors: Chih-Chia Lin, Ching-Ying Huang, Cheng-Hong Liu, Wen-Lin Wang

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A complete fuel cell stack comprises several single cells with end plates, bipolar plates, gaskets and membrane electrode assembly (MEA) components. Electrons generated from cells are conducted through bipolar plates. The amount of cells' components increases as the stack voltage increases, complicating the fuel cell assembly process and mass production. Stack assembly error influence cell performance. PEM fuel cell stack importing laser welding technique could eliminate transverse deformation between bipolar plates to promote stress uniformity of cell components as bipolar plates and MEA. Simultaneously, bipolar plates were melted together using laser welding to decrease interface resistance. A series of experiments as through-plan and in-plan resistance measurement test was conducted to observe the laser welding effect. The result showed that the through-plane resistance with laser welding was a drop of 97.5-97.6% when the contact pressure was about 1MPa to 3 MPa, and the in-plane resistance was not significantly different for laser welding.

Keywords: PEM fuel cell, laser welding, through-plan, in-plan, resistance

Procedia PDF Downloads 495

Authors: Gyo Woo Lee, Man Young Kim

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A mathematical heat transfer model for the prediction of transient heating of the slab in a direct-fired walking beam type reheating furnace has been developed by considering the nongray thermal radiation with given furnace environments. The furnace is modeled as radiating nongray medium with carbon dioxide and water with five-zoned gas temperature and the furnace wall is considered as a constant temperature lower than furnace gas one. The slabs are moving with constant velocity depending on the residence time through the non-firing, charging, preheating, heating, and final soaking zones. Radiative heat flux obtained by considering the radiative heat exchange inside the furnace as well as convective one from the surrounding hot gases are introduced as boundary condition of the transient heat conduction within the slab. After validating thermal radiation model adopted in this work, thermal fields in both model and real reheating furnace are investigated in terms of radiative heat flux in the furnace and temperature inside the slab. The results show that the slab in the furnace can be more heated with higher slab emissivity and residence time.

Keywords: reheating furnace, steel slab, radiative heat transfer, WSGGM, emissivity, residence time

Procedia PDF Downloads 269

Authors: S. Sadhu, M. Ramgopal, S. Bhattacharyya

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Natural circulation loops (NCLs) are buoyancy driven flow systems without any moving components. NCLs have vast applications in geothermal, solar and nuclear power industry where reliability and safety are of foremost concern. Due to certain favorable thermophysical properties, especially near supercritical regions, carbon dioxide can be considered as an ideal loop fluid in many applications. In the present work, a high temperature NCL that uses supercritical carbon dioxide as loop fluid is analysed. The effects of relevant design and operating variables on loop performance are studied. The system operating under steady state is modelled taking into account the axial conduction through loop fluid and loop wall, and heat transfer with surroundings. The heat source is considered to be a heater with controlled heat flux and heat sink is modelled as an end heat exchanger with water as the external cold fluid. The governing equations for mass, momentum and energy conservation are normalized and are solved numerically using finite volume method. Results are obtained for a loop pressure of 90 bar with the power input varying from 0.5 kW to 6.0 kW. The numerical results are validated against the experimental results reported in the literature in terms of the modified Grashof number (Gr_m) and Reynolds number (Re). Based on the results, buoyancy and friction dominated regions are identified for a given loop. Parametric analysis has been done to show the effect of loop diameter, loop height, ambient temperature and insulation. The results show that for the high temperature loop, heat loss to surroundings affects the loop performance significantly. Hence this conjugate heat transfer between the loop and surroundings has to be considered in the analysis of high temperature NCLs.

Keywords: conjugate heat transfer, heat loss, natural circulation loop, supercritical carbon dioxide

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Authors: Imene Atek, Abed M. Affoune, Hubert Girault, Pekka Peljo

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Due to the need for a rigorous mathematical model that can help to estimate kinetic properties for soluble-insoluble systems, through voltammetric experiments, a Nicholson Semi Analytical Approach was used in this work for modeling and prediction of theoretical linear sweep voltammetry responses for reversible, quasi reversible or irreversible electron transfer reactions. The redox system of interest is a one-step metal electrodeposition process. A rigorous analysis of simulated linear scan voltammetric responses following variation of dimensionless factors, the rate constant and charge transfer coefficients in a broad range was studied and presented in the form of the so called kinetic zones diagrams. These kinetic diagrams were divided into three kinetics zones. Interpreting these zones leads to empirical mathematical models which can allow the experimenter to determine electrodeposition reactions kinetics whatever the degree of reversibility. The validity of the obtained results was tested and an excellent experiment–theory agreement has been showed.

Keywords: electrodeposition, kinetics diagrams, modeling, voltammetry

Procedia PDF Downloads 126

Authors: Sanu Muhammed C., Nihal Vadakkan, Sahil Athrij, Sasi Gopalan

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Currently, the content entertainment industry is dominated by mobile devices. As the trends slowly shift towards AR/VR applications, the user experience on these devices should be considered, and we are trying to improve user experience in VR. This paper proposes a survey-based solution to improve user experience in VR. By creating a VR environment where users can move a ball from one position to another using a remote controller and another VR environment where users can move a ball from one place to another using hand gestures/ By allowing a set of audience to use these two environments, we can get their feedback. There are two steps in this comparison, 1) Using Hand Gestures To Move Ball In VR Environment: Here, we create a VR environment where two baskets are there, and one ball will be there in a basket. Here users can transfer the ball to another basket using hand gestures. They will be able to move the ball using hand gestures. 2) Using Remote Control To Move Ball In VR Environment: Here, we create a VR environment where two baskets are there, and one ball will be there in a basket. Here users can transfer the ball to another basket using a remote control. They will be able to move the ball using a remote controller. The above two environments are given to users to experience, and their responses will be recorded to compare the user experience in the above two environments.

Keywords: virtual reality, user experience, hand gestures, remote control

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Authors: Jae Woong Sull

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Lipid levels are related to the risk of cardiovascular diseases. Cholesterol ester transfer protein (CETP) gene is one of the candidate genes of cardiovascular diseases. A total of 2,304 persons were chosen from a Hospital (N=4,294) in South Korea. Female subjects with the CG/GG genotype had a 2.03 -fold (p=0.0001) higher risk of having abnormal HDL cholesterol levels (<40 mg/dL) than subjects with the CC genotype. Male subjects with the CG/GG genotype had a 1.34 -fold (p=0.0019) higher risk than subjects with the CC genotype. When analyzed by body mass index, the association with CETP was much stronger in male subjects with BMI>=25.69 (OR=1.55, 95% CI: 1.15-2.07, P=0.0037) than in male lean subjects. When analyzed by family history of diabetes, the association with CETP was much stronger in male subjects with positive family history of low physical activity (OR=4.82, 95% CI: 1.86-12.5, P=0.0012) than in male subjects with negative family history of diabetes. This study clearly demonstrates that genetic variants in CETP influence HDL cholesterol levels in Korean adults.

Keywords: CETP, diabetes, obesity, polymorphisms

Procedia PDF Downloads 129

Authors: Ella C. Linganiso, Bonex W. Mwakikunga, Trilock Singh, Sanjay Mathur, Odireleng M. Ntwaeaborwa

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The use of nanostructured semiconducting material to catalyze degradation of environmental pollutants still receives much attention to date. One of the desired characteristics for pollutant degradation under ultra-violet visible light is the materials with extended carrier charge separation that allows for electronic transfer between the catalyst and the pollutants. In this work, zinc oxide n-type semiconductor vertically aligned structures were fabricated on silicon (100) substrates using the chemical bath deposition method. The as-synthesized structures were treated with nickel and sulphur. X-ray diffraction, scanning electron microscopy, energy dispersive X-ray spectroscopy were used to characterize the phase purity, structural dimensions and elemental composition of the obtained structures respectively. Photoluminescence emission measurements showed a decrease in both the near band edge emission as well as the defect band emission upon addition of nickel and sulphur with different concentrations. This was attributed to increased charger-carrier-separation due to the presence of Ni-S material on ZnO surface, which is linked to improved charge transfer during photocatalytic reactions.

Keywords: Carrier-charge-separation, nickel, photoluminescence, sulphur, zinc oxide

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Authors: L. Grinis, N. Lubashevsky, Y. Ostrovski

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In waste water treatment processes, aeration introduces air into a liquid. In these systems, air is introduced by different devices submerged in the waste water. Smaller bubbles result in more bubble surface area per unit of volume and higher oxygen transfer efficiency. Jet pumps are devices that use air bubbles and are widely used in waste water treatment processes. The principle of jet pumps is their ability to transfer energy of one fluid, called primary or motive, into a secondary fluid or gas. These pumps have no moving parts and are able to work in remote areas under extreme conditions. The objective of this work is to study experimentally the characteristics of the jet pump and the size of air bubbles in the laboratory water tank. The effect of flow rate ratio on pump performance is investigated in order to have a better understanding about pump behavior under various conditions, in order to determine the efficiency of receiving air bubbles different sizes. The experiments show that we should take care when increasing the flow rate ratio while seeking to decrease bubble size in the outlet flow. This study will help improve and extend the use of the jet pump in many practical applications.

Keywords: jet pump, air bubbles size, retention time, waste water

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Authors: Ibrahim Aliyu Isaha, Mohd Mansor Ismailb , Salim Hassanc, Norsida Bint Man

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The Global and National income derive from a stingless beekeeping project is a new source of wealth to Malaysia. A common stingless bee species, Trigona itama, potential production through effective utilization of highly competent agents of extension services will lead to higher output that guaranteed maximum income. The study covers a sample beekeepers in ten states and it was designed to examine various impacts of extension services as variables in enhancing sustainable stingless beekeeping production. In addition, the study also determined the profitability of stingless beekeeping production through technology transfer and human resource development. Correlation and Regression analyses were used on a sample size of 87 stingless beekeepers representing 72% of filled questionnaires. The cost-benefit analysis showed participants received lucrative monthly income of more than rm3500. The results indicated positive outcome from extension services that increased production, and hence, generated better additional income to participants. In summary, it is possible for the extension services to increase output of stingless beekeeping through technology transfer

Keywords: extension services, malaysia, profitability, stingless bee, trigona itama production

Procedia PDF Downloads 47

Authors: Miguel Chen Austin, Denis Bruneau, Alain Sempey, Laurent Mora, Alain Sommier

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An experimental study in a Plus Energy House (PEH) prototype was conducted in August 2016. It aimed to highlight the energy charge and discharge of a concrete-slab floor submitted to the day-night-cycles heat exchanges in the southwestern part of France and to identify the heat transfer phenomena that take place in both processes: charge and discharge. The main features of this PEH, significant to this study, are the following: (i) a non-active slab covering the major part of the entire floor surface of the house, which include a concrete layer 68 mm thick as upper layer; (ii) solar window shades located on the north and south facades along with a large eave facing south, (iii) large double-glazed windows covering the majority of the south facade, (iv) a natural ventilation system (NVS) composed by ten automatized openings with different dimensions: four are located on the south facade, four on the north facade and two on the shed roof (north-oriented). To highlight the energy charge and discharge processes of the non-active slab, heat flux and temperature measurement techniques were implemented, along with airspeed measurements. Ten “measurement-poles” (MP) were distributed all over the concrete-floor surface. Each MP represented a zone of measurement, where air and surface temperatures, and convection and radiation heat fluxes, were intended to be measured. The airspeed was measured only at two points over the slab surface, near the south facade. To identify the heat transfer phenomena that take part in the charge and discharge process, some relevant dimensionless parameters were used, along with statistical analysis; heat transfer phenomena were identified based on this analysis. Experimental data, after processing, had shown that two periods could be identified at a glance: charge (heat gain, positive values) and discharge (heat losses, negative values). During the charge period, on the floor surface, radiation heat exchanges were significantly higher compared with convection. On the other hand, convection heat exchanges were significantly higher than radiation, in the discharge period. Spatially, both, convection and radiation heat exchanges are higher near the natural ventilation openings and smaller far from them, as expected. Experimental correlations have been determined using a linear regression model, showing the relation between the Nusselt number with relevant parameters: Peclet, Rayleigh, and Richardson numbers. This has led to the determination of the convective heat transfer coefficient and its comparison with the convective heat coefficient resulting from measurements. Results have shown that forced and natural convection coexists during the discharge period; more accurate correlations with the Peclet number than with the Rayleigh number, have been found. This may suggest that forced convection is stronger than natural convection. Yet, airspeed levels encountered suggest that it is natural convection that should take place rather than forced convection. Despite this, Richardson number values encountered indicate otherwise. During the charge period, air-velocity levels might indicate that none air motion occurs, which might lead to heat transfer by diffusion instead of convection.

Keywords: heat flux measurement, natural ventilation, non-active concrete slab, plus energy house

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Authors: O. Rahli, N. Mimouni, R. Bennacer, K. Bouhadef

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This numerical study investigates the travelling wave’s appearance and the behavior of Poiseuille-Rayleigh-Benard (PRB) flow induced in 3D thermosolutale mixed convection (TSMC) in horizontal rectangular channels. The governing equations are discretized by using a control volume method with third order Quick scheme in approximating the advection terms. Simpler algorithm is used to handle coupling between the momentum and continuity equations. To avoid the excessively high computer time, full approximation storage (FAS) with full multigrid (FMG) method is used to solve the problem. For a broad range of dimensionless controlling parameters, the contribution of this work is to analyzing the flow regimes of the steady longitudinal thermoconvective rolls (noted R//) for both thermal and mass transfer (TSMC). The transition from the opposed volume forces to cooperating ones, considerably affects the birth and the development of the longitudinal rolls. The heat and mass transfers distribution are also examined.

Keywords: heat and mass transfer, mixed convection, poiseuille-rayleigh-benard flow, rectangular duct

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Authors: Mohammad Syahirin Aisha, Khairul Imran Sainan

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The PEM fuel cell is a device that generate electric by electrochemical reaction between hydrogen fuel and oxygen in the fuel cell stack. PEM fuel cell consists of an anode (hydrogen supply), a cathode (oxygen supply) and an electrolyte that allow charges move between the two positions of the fuel cell. The only product being developed after the reaction is water (H2O) and heat as the waste which does not emit greenhouse gasses. The performance of fuel cell affected by numerous parameters. This study is restricted to cathode parameters that affect fuel cell performance. At the anode side, the reactant is not going through any changes. Experiments with variation in air velocity (3m/s, 6m/s and 9m/s), temperature (10oC, 20oC, 35oC) and relative humidity (50%, 60%, and 70%) have been carried out. The experiments results are presented in the form of fuel cell stack power output over time, which demonstrate the impacts of the various air condition on the execution of the PEM fuel cell. In this study, the experimental analysis shows that with variation of air conditions, it gives different fuel cell performance behavior. The maximum power output of the experiment was measured at an ambient temperature of 25oC with relative humidity and 9m/s velocity of air.

Keywords: air-breathing PEM fuel cell, cathode side, performance, variation in air condition

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Authors: Violetta Cataldo, Renata Savy, Simona Sbranna

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Background: Foreign Language Learning (FLL) is characterised by prosodic transfer phenomena regarding pitch accents placement, intonation patterns, and pitch range excursion from the learners’ mother tongue to their Foreign Language (FL) which suggests that the gradual development of general linguistic competence in FL does not imply an equally correspondent improvement of the prosodic competence. Topic: The present study aims to monitor the development of prosodic competence of learners of Italian and German throughout the FLL process. The primary object of this study is to investigate the intonational features and the f₀ range excursion of Italian and German from a cross-linguistic perspective; analyses of native speakers’ productions point out the differences between this pair of languages and provide models for the Target Language (TL). A following crosscheck compares the L2 productions in Italian and German by non-native speakers to the Target Language models, in order to verify the occurrence of prosodic interference phenomena, i.e., type, degree, and modalities. Methodology: The subjects of the research are university students belonging to two groups: Italian native speakers learning German as FL and German native speakers learning Italian as FL. Both of them have been divided into three subgroups according to the FL proficiency level (beginners, intermediate, advanced). The dataset consists of wh-questions placed in situational contexts uttered in both speakers’ L1 and FL. Using a phonetic approach, analyses have considered three domains of intonational contours (Initial Profile, Nuclear Accent, and Terminal Contour) and two dimensions of the f₀ range parameter (span and level), which provide a basis for comparison between L1 and L2 productions. Findings: Results highlight a strong presence of prosodic transfer phenomena affecting L2 productions in the majority of both Italian and German learners, irrespective of their FL proficiency level; the transfer concerns all the three domains of the contour taken into account, although with different modalities and characteristics. Currently, L2 productions of German learners show a pitch span compression on the domain of the Terminal Contour compared to their L1 towards the TL; furthermore, German learners tend to use lower pitch range values in deviation from their L1 when improving their general linguistic competence in Italian FL proficiency level. Results regarding pitch range span and level in L2 productions by Italian learners are still in progress. At present, they show a similar tendency to expand the pitch span and to raise the pitch level, which also reveals a deviation from the L1 possibly in the direction of German TL. Conclusion: Intonational features seem to be 'resistant' parameters to which learners appear not to be particularly sensitive. By contrast, they show a certain sensitiveness to FL pitch range dimensions. Making clear which the most resistant and the most sensitive parameters are when learning FL prosody could lay groundwork for the development of prosodic trainings thanks to which learners could finally acquire a clear and natural pronunciation and intonation.

Keywords: foreign language learning, German, Italian, L2 prosody, pitch range, transfer

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Authors: Md. Asif Ullah, M. A. R. Sarkar

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This paper illustrates 2-D and 3-D simulations of sub-channels of a Pressurized Water Reactor (PWR) having hexagonal array of fuel rods. At a steady state, the temperature of outer surface of the cladding of fuel rod is kept about 1200°C. The temperature of this isothermal surface is taken as boundary condition for simulation. Water with temperature of 290°C is given as a coolant inlet to the primary water circuit which is pressurized upto 157 bar. Turbulent flow of pressurized water is used for heat removal. In 2-D model, temperature, velocity, pressure and Nusselt number distributions are simulated in a vertical sectional plane through the sub-channels of a hexagonal fuel rod assembly. Temperature, Nusselt number and Y-component of convective heat flux along a line in this plane near the end of fuel rods are plotted for different Reynold’s number. A comparison between X-component and Y-component of convective heat flux in this vertical plane is analyzed. Hexagonal fuel rod assembly has three types of sub-channels according to geometrical shape whose boundary conditions are different too. In 3-D model, temperature, velocity, pressure, Nusselt number, total heat flux magnitude distributions for all the three sub-channels are studied for a suitable Reynold’s number. A horizontal sectional plane is taken from each of the three sub-channels to study temperature, velocity, pressure, Nusselt number and convective heat flux distribution in it. Greater values of temperature, Nusselt number and Y-component of convective heat flux are found for greater Reynold’s number. X-component of convective heat flux is found to be non-zero near the bottom of fuel rod and zero near the end of fuel rod. This indicates that the convective heat transfer occurs totally along the direction of flow near the outlet. As, length to radius ratio of sub-channels is very high, simulation for a short length of the sub-channels are done for graphical interface advantage. For the simulations, Turbulent Flow (K-Є ) module and Heat Transfer in Fluids (ht) module of COMSOL MULTIPHYSICS 5.0 are used.

Keywords: sub-channels, Reynold’s number, Nusselt number, convective heat transfer

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Authors: Nisha Deopa, A. S. Rao

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Neodymium doped lithium lead alumino borate glasses were synthesized with the molar composition 10Li₂O – 10PbO – (10-x) Al₂O₃ – 70B₂O₃ – xNd₂O₃ (where, x = 0.1, 0.5, 1.0, 1.5, 2.0 and 2.5 mol %) via conventional melt quenching technique to understand their lasing potentiality. From the absorption spectra, Judd-Ofelt intensity parameters along with various spectroscopic parameters have been estimated. The emission spectra recorded for the as-prepared glasses under investigation exhibit two emission transitions, ⁴F₃/₂→⁴I₁₁/₂ (1063 nm) and ⁴F₃/₂→⁴I₉/₂ (1350 nm) for which radiative parameters have been evaluated. The emission intensity increases with increase in Nd³⁺ ion concentration up to 1 mol %, and beyond concentration quenching took place. The decay profile shows single exponential nature for lower Nd³⁺ ions concentration and non-exponential for higher concentration. To elucidate the nature of energy transfer process, non-exponential decay curves were well fitted to Inokuti-Hirayama model. The relatively high values of emission cross-section, branching ratio, lifetimes and quantum efficiency suggest that 1.0 mol% of Nd³⁺ in LiPbAlB glasses is aptly suitable to generate lasing action in NIR region at 1063 nm.

Keywords: energy transfer, glasses, J-O parameters, photoluminescence

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Authors: Hui-Yun Cao, Hai-Qing Zhou

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The high precision measurements and experiments play more and more important roles in particle physics and atomic physics. To analyse the precise experimental data sets, the corresponding precise and reliable theoretical calculations are necessary. Until now, the form factors of elemental constituents such as pion and proton are still attractive issues in current Quantum Chromodynamics (QCD). In this work, the two-photon-exchange (TPE) effects in ep→enπ⁺ at small -t are discussed within a hadronic model. Under the pion dominance approximation and the limit mₑ→0, the TPE contribution to the amplitude can be described by a scalar function. We calculate TPE contributions to the amplitude, and the unpolarized differential cross section with the only elastic intermediate state is considered. The results show that the TPE corrections to the unpolarized differential cross section are about from -4% to -20% at Q²=1-1.6 GeV². After considering the TPE corrections to the experimental data sets of unpolarized differential cross section, we analyze the TPE corrections to the separated cross sections σ(L,T,LT,TT). We find that the TPE corrections (at Q²=1-1.6 GeV²) to σL are about from -10% to -30%, to σT are about 20%, and to σ(LT,TT) are much larger. By these analyses, we conclude that the TPE contributions in ep→enπ⁺ at small -t are important to extract the separated cross sections σ(L,T,LT,TT) and the electromagnetic form factor of π⁺ in the experimental analysis.

Keywords: differential cross section, form factor, hadronic, two-photon

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Authors: Mohsen Adabi, Mahdi Adabi, Reza Saber

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The recent advancements in nanomaterials have provided a platform to develop efficient transduction matrices for sensors. Modified electrodes allow to electrochemists to enhance the property of electrode surface and provide desired properties such as improved sensing capabilities, higher electron transfer rate and prevention of undesirable reactions competing kinetically with desired electrode process. Nanostructured electrodes including arrays of carbon nanotubes have demonstrated great potential for the development of electrochemical sensors and biosensors. The aim of this work is to evaluate the concentration of multi-walled carbon nanotubes (MWCNTs) on the conductivity of gold electrode. For this work, raw MWCNTs was functionalized and shortened. Raw and shorten MWCNTs were characterized using transfer electron microscopy (TEM). Next, 0.5, 2 and 3.5 mg of Shortened and functionalized MWCNTs were dispersed in 2 mL Dimethyl formamide (DMF) and cysteamine modified gold electrodes were incubated in the different concentrations of MWCNTs for 8 hours. Then, the immobilization of MWCNTs on cysteamine modified gold electrode was characterized by scanning electron microscopy (SEM) and the effect of MWCNT concentrations on electron transfer of modified electrodes was investigated by cyclic voltammetry (CV). The results demonstrated that CV response of ferricyanide redox at modified gold electrodes increased as concentration of MWCNTs enhanced from 0.5 to 2 mg in 2 mL DMF. This increase can be attributed to the number of MWCNTs which enhance on the surface of cysteamine modified gold electrode as the MWCNTs concentration increased whereas CV response of ferricyanide redox at modified gold electrodes did not changed significantly as the MWCNTs concentration increased from 2 to 3.5 mg in 2 mL DMF. The reason may be that amine groups of cysteamine modified gold electrodes are limited to a given number which can interact with the given number of carboxylic groups of MWCNTs and CV response of ferricyanide redox at modified gold do not enhance after amine groups of cysteamine are saturated with carboxylic groups of MWCNTs.

Keywords: carbon nanotube, cysteamine, electrochemical sensor, gold electrode

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Authors: Joon Sang Kang, Ming Ke, Yongjie Hu

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Controlling heat transfer and thermal properties of materials is important to many fields such as energy efficiency and thermal management of integrated circuits. Significant progress over the past decade has been made to improve material performance through structuring at the nanoscale, however a clear relationship between structure dimensions, interfaces, and thermal properties remains to be established. The main challenge comes from the unknown intrinsic spectral contribution from different phonons. Here, we describe our current progress on quantifying and controlling thermal spectra based on our recently developed technical approach using ultrafast optical spectroscopy. Our work brings further the promise of rational material design to achieve high performance through a synergistic experimental-modeling approach. This approach can be broadly applicable to a wide range of materials and energy systems. In particular, we demonstrate in-situ characterization and tunable thermal properties of 2D van der waals materials through ionic intercalations. The significant impacts of this research in improving the efficiency of thermal energy conversion and management will also be illustrated.

Keywords: energy, mean free path, nanoscale heat transfer, nanostructure, phonons, TDTR, thermoelectrics, 2D materials

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Authors: Abhishek Kumar Gupta

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Atomistic Molecular Dynamics (MD) Simulations have been performed to study the effect of monovalent salt i.e. NaCl concentration (Cs) and chain degree of neutralization (f) on the structure and dynamics of anionic poly(methacrylic acid) (PMA) in dilute aqueous solutions. In the present study, the attention is to unveil the conformational structure, hydrogen-bonding, local polyion-counterion structure, h-bond dynamics, chain dynamics and thermodynamic enthalpy of solvation of a-PMA in dilute aqueous solutions as a function of salt concentration, Cs and f. The results have revealed that at low salt concentration, the conformational radius of gyration (Rg) increases and then decreases reaching a maximum in agreement with the reported light scattering experimental results. The Rg at f = 1 shows a continual decrease and acquire a plateau value at higher salt concentration in agreement with results obtained by light scattering experiments. The radial distribution functions between PMA, salt and water atoms has been computed with respect to atom and centre-of-mass to understand the intermolecular structure in detail. The results pertaining to PMA chain conformations and hydrogen bond autocorrelation function showcasing the h-bond dynamics will be presented. The results pertaining to chain dynamics will be presented. The results pertaining to counterion condensation on the PMA chain shows greater condensation of Na+ ions on to the carboxylate ions with increase in salt concentration. Moreover, the solvation enthalpy of the system as a function of salt concentration will be presented.

Keywords: conformations, molecular dynamics simulations, NaCl concentration, radial distribution functions

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Authors: Manel Boulakoud, Abdelkader Chouaih, Fodil Hamzaoui

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In the present work we are interested in the determination of the Molecular electrostatic potential (MEP) in Z-3N(2-Ethoxyphenyl), 2-N’(2-Ethoxyphenyl) imino thiazolidin-4-one molecule by ab initio and Density Functional Theory (DFT) in the ground state. The MEP is related to the electronic density and is a very useful descriptor in understanding sites for electrophilic attack and nucleophilic reactions as well as hydrogen bonding interactions. First, geometry optimization was carried out using Hartree–Fock (HF) and DFT methods with 6-311G(d,p) basis set. In order to get more information on the molecule, its stability has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analyses have been calculated. Finally, the molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The calculated HOMO and LUMO energies show also the charge transfer within the molecule. The energy gap obtained is about 4 eV which explain the stability of the studied compound. The obtained molecular electrostatic potential from the two methods confirms the nature of the electron charge transfer at the molecular shell and locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: DFT, ab initio, HOMO-LUMO, organic compounds

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Authors: Rohit Agarwal, Mrityunjay K. Singh, Soma Ghosh, Ramesh Shankar, Biswajit Ghosh, Vinay V. Mahashabde

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Thermo-mechanical treatment (TMT) of rebars is a critical process to impart sufficient strength and ductility to rebar. TMT rebars are produced by the Tempcore process, involves an 'in-line' heat treatment in which hot rolled bar (temperature is around 1080°C) is passed through water boxes where it is quenched under high pressure water jets (temperature is around 25°C). The quenching rate dictates composite structure consisting (four non-homogenously distributed phases of rebar microstructure) pearlite-ferrite, bainite, and tempered martensite (from core to rim). The ferrite and pearlite phases present at core induce ductility to rebar while martensitic rim induces appropriate strength. The TMT process is difficult to model as it brings multitude of complex physics such as heat transfer, highly turbulent fluid flow, multicomponent and multiphase flow present in the control volume. Additionally the presence of film boiling regime (above Leidenfrost point) due to steam formation adds complexity to domain. A coupled heat transfer and fluid flow model based on computational fluid dynamics (CFD) has been developed at product technology division of Tata Steel, India which efficiently predicts temperature profile and percentage martensite rim thickness of rebar during quenching process. The model has been validated with 16 mm rolling of New Bar mill (NBM) plant of Tata Steel Limited, India. Furthermore, based on the scenario analyses, optimal configuration of nozzles was found which helped in subsequent increase in rolling speed.

Keywords: boiling, critical heat flux, nozzles, thermo-mechanical treatment

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Authors: Barbara Peric

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The study of acquiring a third and additional language has garnered significant focus within second language acquisition (SLA) research. Initially, it was commonly viewed as merely an extension of second language acquisition (SLA). However, in the last two decades, numerous researchers have emphasized the need to recognize the unique characteristics of third language acquisition (TLA). This recognition is crucial for understanding the intricate cognitive processes that arise from the interaction of more than two linguistic systems in the learner's mind. This study investigates cross-linguistic influences in the acquisition of Spanish as a fourth language by students who have Croatian as a first language (L1). English as a second language (L2), and Italian as a third language (L3). Observational data suggests that influence or transfer of linguistic elements can arise not only from one's native language (L1) but also from non-native languages. This implies that, for individuals proficient in multiple languages, the native language doesn't consistently hold a superior position. Instead, it should be examined alongside other potential sources of linguistic transfer. Earlier studies have demonstrated that high proficiency in a second language can significantly impact cross-linguistic influences when acquiring a third and additional language. Among the extensively examined factors, the typological relationship stands out as one of the most scrutinized variables. The goal of the present study was to explore whether language typology and formal similarity or proficiency in the second language had a more significant impact on L4 acquisition. Participants in this study were third-year undergraduate students at Rochester Institute of Technology’s subsidiary in Croatia (RIT Croatia). All the participants had exclusively Croatian as L1, English as L2, Italian as L3 and were learning Spanish as L4 at the time of the study. All the participants had a high level of proficiency in English and low level of proficiency in Italian. Based on the error analysis the findings indicate that for some types of lexical errors such as coinage, language typology had a more significant impact and Italian language was the preferred source of transfer despite the law proficiency in that language. For some other types of lexical errors, such as calques, second language proficiency had a more significant impact, and English language was the preferred source of transfer. On the other hand, Croatian, Italian, and Spanish are more similar in the area of morphology due to higher degree of inflection compared to English and the strongest influence of the Croatian language was precisely in the area of morphology. The results emphasize the need to consider linguistic resemblances between the native language (L1) and the third and additional language as well as the learners' proficiency in the second language when developing successful teaching strategies for acquiring the third and additional language. These conclusions add to the expanding knowledge in the realm of Second Language Acquisition (SLA) and offer practical insights for language educators aiming to enhance the effectiveness of learning experiences in acquiring a third and additional language.

Keywords: third and additional language acquisition, cross-linguistic influences, language proficiency, language typology

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Authors: Mohd Sabri Minhat, Nurul Adilla Mohd Subha

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The 1MWth PUSPATI TRIGA Reactor (RTP) in Malaysia Nuclear Agency has been operating more than 35 years. The existing core power control is using conventional controller known as Feedback Control Algorithm (FCA). It is technically challenging to keep the core power output always stable and operating within acceptable error bands for the safety demand of the RTP. Currently, the system could be considered unsatisfactory with power tracking performance, yet there is still significant room for improvement. Hence, a new design core power control is very important to improve the current performance in tracking and regulating reactor power by controlling the movement of control rods that suit the demand of highly sensitive of nuclear reactor power control. In this paper, the proposed Model Predictive Control (MPC) law was applied to control the core power. The model for core power control was based on mathematical models of the reactor core, MPC, and control rods selection algorithm. The mathematical models of the reactor core were based on point kinetics model, thermal hydraulic models, and reactivity models. The proposed MPC was presented in a transfer function model of the reactor core according to perturbations theory. The transfer function model-based predictive control (TFMPC) was developed to design the core power control with predictions based on a T-filter towards the real-time implementation of MPC on hardware. This paper introduces the sensitivity functions for TFMPC feedback loop to reduce the impact on the input actuation signal and demonstrates the behaviour of TFMPC in term of disturbance and noise rejections. The comparisons of both tracking and regulating performance between the conventional controller and TFMPC were made using MATLAB and analysed. In conclusion, the proposed TFMPC has satisfactory performance in tracking and regulating core power for controlling nuclear reactor with high reliability and safety.

Keywords: core power control, model predictive control, PUSPATI TRIGA reactor, TFMPC

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Authors: Anders Schou Simonsen, Kim Sorensen, Thomas Condra

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Wet scrubbers are used for flue gas desulfurization by injecting water directly into the flue gas stream from a set of sprayers. The water droplets will flow freely inside the scrubber, and flow down along the scrubber walls as a thin wall film while reacting with the gas phase to remove SO₂. This complex multiphase phenomenon can be divided into three main contributions: the continuous gas phase, the liquid droplet phase, and the liquid wall film phase. This study proposes a complete model, where all three main contributions are taken into account and resolved using OpenFOAM for the continuous gas phase, and MATLAB for the liquid droplet and wall film phases. The 3D continuous gas phase is composed of five species: CO₂, H₂O, O₂, SO₂, and N₂, which are resolved along with momentum, energy, and turbulence. Source terms are present for four species, energy and momentum, which are affecting the steady-state solution. The liquid droplet phase experiences breakup, collisions, dynamics, internal chemistry, evaporation and condensation, species mass transfer, energy transfer and wall film interactions. Numerous sub-models have been implemented and coupled to realise the above-mentioned phenomena. The liquid wall film experiences impingement, acceleration, atomization, separation, internal chemistry, evaporation and condensation, species mass transfer, and energy transfer, which have all been resolved using numerous sub-models as well. The continuous gas phase has been coupled with the liquid phases using source terms by an approach, where the two software packages are couples using a link-structure. The complete CFD model has been verified using 16 experimental tests from an existing scrubber installation, where a gradient-based pattern search optimization algorithm has been used to tune numerous model parameters to match the experimental results. The CFD model needed to be fast for evaluation in order to apply this optimization routine, where approximately 1000 simulations were needed. The results show that the complex multiphase phenomena governing wet scrubbers can be resolved in a single model. The optimization routine was able to tune the model to accurately predict the performance of an existing installation. Furthermore, the study shows that a coupling between OpenFOAM and MATLAB is realizable, where the data and source term exchange increases the computational requirements by approximately 5%. This allows for exploiting the benefits of both software programs.

Keywords: desulfurization, discrete phase, scrubber, wall film

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Authors: M. G. Murtaza, E. E. Tzirtzilakis, M. Ferdows

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Biomagnetic fluid dynamics is an interdisciplinary field comprising engineering, medicine, and biology. Bio fluid dynamics is directed towards finding and developing the solutions to some of the human body related diseases and disorders. This article describes the flow and heat transfer of two dimensional, steady, laminar, viscous and incompressible biomagnetic fluid over a non-linear stretching sheet in the presence of magnetic dipole. Our model is consistent with blood fluid namely biomagnetic fluid dynamics (BFD). This model based on the principles of ferrohydrodynamic (FHD). The temperature at the stretching surface is assumed to follow a power law variation, and stretching velocity is assumed to have a nonlinear form with signum function or sign function. The governing boundary layer equations with boundary conditions are simplified to couple higher order equations using usual transformations. Numerical solutions for the governing momentum and energy equations are obtained by efficient numerical techniques based on the common finite difference method with central differencing, on a tridiagonal matrix manipulation and on an iterative procedure. Computations are performed for a wide range of the governing parameters such as magnetic field parameter, power law exponent temperature parameter, and other involved parameters and the effect of these parameters on the velocity and temperature field is presented. It is observed that for different values of the magnetic parameter, the velocity distribution decreases while temperature distribution increases. Besides, the finite difference solutions results for skin-friction coefficient and rate of heat transfer are discussed. This study will have an important bearing on a high targeting efficiency, a high magnetic field is required in the targeted body compartment.

Keywords: biomagnetic fluid, FHD, MHD, nonlinear stretching sheet

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Authors: Desta Gebretekle Shiferaw, Balakrishna Kalluraya

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Oxadiazoles and their derivatives with thioether functionalities represent a new and exciting class of physiologically active heterocyclic compounds. Several molecules with these moieties play a vital role in pharmaceuticals because of their diverse biological activities. This paper describes a new class of 1,3,4- oxadiazole-2-thioethers with acetophenone, coumarin, and N-phenyl acetamide residues (S-alkylation), with the hope that the addition of various biologically active molecules will have a synergistic effect on anticancer activity. The structure of the synthesized title compounds was determined by the combined methods of IR, proton-NMR, carbon-13-NMR, and mass spectrometry. Further, all the newly prepared molecules were assessed against their antioxidant activity. Furthermore, four compounds were assessed for their molecular docking interactions and cytotoxicity activity. The synthesized derivatives have shown moderate antioxidant activity compared to the standard BHA. The IC50 of the tilted molecules (11b, 11c, 13b, and 14b) observed for in vitro anti-cancer activities were 11.20, 15.73, 59.61, and 27.66 g/ml at 72-hour treatment time against the A549 cell lines, respectively. The tested compounds' biological evaluation showed that 11b is the most effective molecule in the series.

Keywords: antioxidant activity, cytotoxicity activity, molecular docking, 1, 3, 4-Oxadiazole-2 thioether derivatives

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Authors: O. J. Jesumoroti, Faridoon, R. Klein, K. A. Iobb, D. Mnkadhla, H. C. Hoppe, P. T. Kaye

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The 1, 3-aryl diketo acids (DKA) based agents represent an important class of HIV integrase (IN) strand transfer inhibitors. In other to study the chelating role of the divalent metal ion in the inhibition of IN strand transfer, we designed and synthesized a series of 2-hydroxy-3-oxo-3-phenyl propionate derivatives with the notion that such compounds could interact with the divalent ion in the active site of IN. The synthetic sequence to the desired compounds involves the concept of Doebner knoevenagel condensation, Fischer esterification and ketohydroxylation using neuclophilic re-oxidant; compounds were characterized by their IR, IHNMR, 13CNMR, HRMS spectroscopic data and melting point determination. Also, molecular docking was employed in this study and it was revealed that there is interaction with the active site of the enzyme. However, there is disparity in the corresponding anti-HIV activity determined by the experimental bioassay. These compounds lack potency at low micromolar concentration when compared to the results of the docking studies. Nevertheless, the results of the study suggest modification of the aryl ring with one or two hydroxyl groups to improve the inhibitory activity.

Keywords: anti-HIV-1 integrase, ketohydroxylation, molecular docking, propionate derivatives

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Authors: Yue-Tzu Yang, Hsiang-Wen Tang, Jian-Zhang Yin, Chao-Han Wu

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Three-dimensional incompressible turbulent fluid flow and heat transfer of pin fin heat sinks using air as a cooling fluid are numerically studied in this study. Two different kinds of pin fins are compared in the thermal performance, including circular and square cross sections, both are in-line and staggered arrangements. The turbulent governing equations are solved using a control-volume- based finite-difference method. Subsequently, numerical computations are performed with the realizable k - ԑ turbulence for the parameters studied, the fin height H, fin diameter D, and Reynolds number (Re) in the range of 7 ≤ H ≤ 10, 0.75 ≤ D ≤ 2, 2000 ≤ Re ≤ 126000 respectively. The numerical results are validated with available experimental data in the literature and good agreement has been found. It indicates that circular pin fins are streamlined in comparing with the square pin fins, the pressure drop is small than that of square pin fins, and heat transfer is not as good as the square pin fins. The thermal performance of the staggered pin fins is better than that of in-line pin fins because the staggered arrangements produce large disturbance. Both in-line and staggered arrangements show the same behavior for thermal resistance, pressure drop, and the entropy generation.

Keywords: pin-fin, heat sinks, simulations, turbulent flow

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Authors: Natalia Marulanda Grisales

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The most significant changes in the characteristics of consumers have contributed to the development and adoption of methodologies and tools that enable organizations to be more competitive in the marketplace. One of these methodologies is the integration of Knowledge Management (KM) phases and Environmental Management Systems (EMS). This integration allows companies to manage and share the required knowledge for EMS adoption, from the place where it is generated to the place where it is going to be exploited. The aim of this paper is to identify the relationship between KM phases as a tool for the adoption of EMS in HEI. The methodology has a descriptive scope and a qualitative approach. It is based on a case study and a review of the literature about KM and EMS. We conducted 266 surveys to students, professors and staff at Minuto de Dios University (Colombia). Data derived from the study indicate that if a HEI wants to achieve an adequate knowledge acquisition and knowledge transfer, it must have clear goals for implementing an EMS. Also, HEI should create empowerment and training spaces for students, professors and staff. In the case study, HEI must generate alternatives that enhance spaces of knowledge appropriation. It was found that 85% of respondents have not received any training from HEI about EMS. 88% of respondents believe that the actions taken by the university are not efficient to knowledge transfer in order to develop an EMS.

Keywords: environmental management systems, higher education institutions, knowledge management, training

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Authors: J. Skibinski, P. Caban, T. Wejrzanowski, K. J. Kurzydlowski

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In the present study numerical simulations of epitaxial growth of gallium nitride in Metal Organic Vapor Phase Epitaxy reactor AIX-200/4RF-S are addressed. The aim of this study was to design the optimal fluid flow and thermal conditions for obtaining the most homogeneous product. Since there are many agents influencing reactions on the crystal growth area such as temperature, pressure, gas flow or reactor geometry, it is difficult to design optimal process. Variations of process pressure and hydrogen mass flow rates have been considered. According to the fact that it’s impossible to determine experimentally the exact distribution of heat and mass transfer inside the reactor during crystal growth, detailed 3D modeling has been used to get an insight of the process conditions. Numerical simulations allow to understand the epitaxial process by calculation of heat and mass transfer distribution during growth of gallium nitride. Including chemical reactions in the numerical model allows to calculate the growth rate of the substrate. The present approach has been applied to enhance the performance of AIX-200/4RF-S reactor.

Keywords: computational fluid dynamics, finite volume method, epitaxial growth, gallium nitride

Procedia PDF Downloads 441