Search results for: cooling of ions and molecules

Authors: M. Venegas, M. De Vega, N. García-Hernando

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Absorption cooling chillers have received growing attention over the past few decades as they allow the use of low-grade heat to produce the cooling effect. The combination of this technology with solar thermal energy in the summer period can reduce the electricity consumption peak due to air-conditioning. One of the main components, the absorber, is designed for simultaneous heat and mass transfer. Usually, shell and tubes heat exchangers are used, which are large and heavy. Cooling water from a cooling tower is conventionally used to extract the heat released during the absorption and condensation processes. These are clear inconvenient for the generalization of the absorption technology use, limiting its benefits in the contribution to the reduction in CO2 emissions, particularly for the H2O-LiBr solution which can work with low heat temperature sources as provided by solar panels. In the present work a promising new technology is under study, consisting in the use of membrane contactors in adiabatic microchannel mass exchangers. The configuration here proposed consists in one or several modules (depending on the cooling capacity of the chiller) that contain two vapour channels, separated from the solution by adjacent microporous membranes. The solution is confined in rectangular microchannels. A plastic or synthetic wall separates the solution channels between them. The solution entering the absorber is previously subcooled using ambient air. In this way, the need for a cooling tower is avoided. A model of the configuration proposed is developed based on mass and energy balances and some correlations were selected to predict the heat and mass transfer coefficients. The concentration and temperatures along the channels cannot be explicitly determined from the set of equations obtained. For this reason, the equations were implemented in a computer code using Engineering Equation Solver software, EES™. With the aim of minimizing the absorber volume to reduce the size of absorption cooling chillers, the ratio between the cooling power of the chiller and the absorber volume (R) is calculated. Its variation is shown along the solution channels, allowing its optimization for selected operating conditions. For the case considered the solution channel length is recommended to be lower than 3 cm. Maximum values of R obtained in this work are higher than the ones found in optimized horizontal falling film absorbers using the same solution. Results obtained also show the variation of R and the chiller efficiency (COP) for different ambient temperatures and desorption temperatures typically obtained using flat plate solar collectors. The configuration proposed of adiabatic membrane-based absorber using ambient air to subcool the solution is a good technology to reduce the size of the absorption chillers, allowing the use of low temperature solar heat and avoiding the need for cooling towers.

Keywords: adiabatic absorption, air-cooled, membrane, solar thermal energy

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Authors: J. Mrazek, R. Skala, S. Bysakh, Ivan Kasik

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Lanthanide-doped yttrium titanium oxides, which crystallize in a pyrochlore structure with general formula (RExY1-x)2Ti2O7 (RE=rare earth element), have been extensively investigated in recent years for their interesting physical and chemical properties. Despite that the pure pyrochlore structure does not present luminescence ability, the presence of yttrium ions in the pyrochlore structure significantly improves the luminescence properties of the RE. Moreover, the luminescence properties of pyrochlores strongly depend on the size of formed nanocrystals. In this contribution, we present a versatile sol-gel synthesis of nanocrystalline EuYTi2O7pyrochlore. The nanocrystalline powders and thin films were prepared by the condensation of titanium(IV)butoxide with europium(III) chloride followed by the calcination. The introduced method leads to the formation of the highly-homogenous nanocrystalline EuYTi2O7 with tailored grain size ranging from 20 nm to 200 nm. The morphology and the structure of the formed nanocrystals are linked to the luminescence properties of Eu3+ ions incorporated into the pyrochlore lattice. The results of XRD and HRTEM analysis show that the Eu3+ and Y3+ ions are regularly distributed inside the lattice. The lifetime of Eu3+ ions in calcinated powders is regularly decreasing from 140 us to 68 us and the refractive index of prepared thin films regularly increases from 2.0 to 2.45 according to the calcination temperature. The shape of the luminescence spectra and the decrease of the lifetime correspond with the crystallinity of prepared powders. The results present fundamental information about the effect of the size of the nanocrystals to their luminescence properties. The promising application of prepared nanocrystals in the field of lasers and planar optical amplifiers is widely discussed in the contribution.

Keywords: europium, luminescence, nanocrystals, sol-gel

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Authors: A. Miloud

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In this work, the results of numerical simulations of the turbulent flow with 3D heat transfer are presented for the case of two U-shaped channels and rotating rectangular section. The purpose of this investigation was to study the effect of the corrugated walls of the heated portion on the improved cooling, in particular the influence of the wavelength. The calculations were performed for a Reynolds number ranging from 10 000 to 100 000, two values of the number of rotation (Ro = 0.0 to 0.14) and a ratio of the restricted density to 0.13. In these simulations, ANSYS FLUENT code was used to solve the Reynolds equations expressing relations between different fields averaged variables over time. Model performance k-omega SST model and RSM are evaluated through a comparison of the numerical results for each model and the experimental and numerical data available. In this work, detailed average temperature predictions, the scope of the secondary flow and distributions of local Nusselt are presented. It turns out that the corrugated configuration further urges the heat exchange provided to reduce the velocity of the coolant inside the channel.

Keywords: cooling blades, corrugated walls, model k-omega SST and RSM, fluent code, rotation effect

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Authors: Mohamedou El Boukhary, Farba Bouyagui Tamboura, A. Hamady Barry, Mohamed L. Gaye

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Nowadays, low-schiff acyl-hydrazone ligands are highly sought after due to their wide applications in various fields of biology, coordination chemistry and catalysis. They are studied for their antioxidant, antibacterial and antiviral properties. The complexes of transition metals and the lanthanide they derive are well known for their magnetic, optical and catalytic properties. In this work, we present the synthesis of an acyl-hydrazone (H2L) Schiff base and its 3d transition complexes. The ligand (H2L) is characterized by IR, NMR (1H; 13C) spectroscopy. The complexes are characterized by different physic-chemical techniques such as IR, UV-visible, conductivity, and measurement of magnetic susceptibility. The study of XRD allowed us to elucidate the crystalline structure of the manganese (Mn) complex. The asymmetric unit of the complex is composed of two molecules of the ligand, one manganese (II) ion and two coordinate chloride ions; the environment around Mn is described as a pentagonal base bipyramid. In the crystal lattice, the asymmetric unit is bound by hydrogen bonds.

Keywords: synthene, acyl-hydrazone, 3d transition metal complex, application

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Authors: Megha Jain, K. K. Pathak

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In sub-tropical humid climates, it is estimated most of the urban peak load of energy consumption is used to satisfy air-conditioning or air-coolers cooling demand in summer time. As the urbanization rate in developing nation – like the case in India is rising rapidly, the pressure placed on energy resources to satisfy inhabitants’ indoor comfort requirements is consequently increasing too. This paper introduces passive cooling through roof as a means of reducing energy cooling loads for satisfying human comfort requirements in a sub-tropical climate. Experiments were performed by applying different insulators which are locally available solar reflective materials to insulate the roofs of five rooms of 4 case buildings; three rooms having RCC (Reinforced Cement Concrete) roof and two having Asbestos sheet roof of existing buildings. The results are verified by computer simulation using Computational Fluid Dynamics tools with FLUENT software. The result of using solar reflective paint with high albedo coating shows a fall of 4.8⁰C in peak hours and saves 303 kWh considering energy load with air conditioner during the summer season in comparison to non insulated flat roof energy load of residential buildings in Bhopal. An optimum solution of insulator for both types of roofs is presented. It is recommended that the selected cool roof solution be combined with insulation on other elements of envelope, to increase the indoor thermal comfort. The application is intended for low cost residential buildings in composite and warm climate like Bhopal.

Keywords: cool roof, computational fluid dynamics, energy loads, insulators, passive cooling, subtropical climate, thermal performance

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Authors: Wan-Tzu Yen, Yu-Chen Luo, I-Ping Liu, Po-Hsuan Yeh, Sheng-Hsun Fu, Yuh-Lang Lee

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Self-assembled characteristics and adsorption performance of 1-dodecylamine molecules on gold (Au) (111) surfaces were characterized via cyclic voltammetry (CV), surface-enhanced infrared absorption spectroscopy (SEIRAS) and scanning tunneling microscopy (STM). The present study focused on the formation of 1-dodecylamine (DDA) on a gold surface with respect to the ex-situ arrangement of an adlayer on the Au(111) surface, and phase transition at potential dynamics carried out by EC-STM. This study reveals that alkyl amine molecules were formed an adsorption pattern with highly regular “lie down shape” on Au(111) surface, even in an extreme acid system (pH = 1). Acidic electrolyte (HClO₄) could protonate the surface of alkyl amine of a monolayer of the gold surface when potential shifts to negative. The quite stability of 1-dodecylamine on the gold surface maintained the monolayer across the potential window (0.1-0.8V). This transform model was confirmed by EC-STM. In addition, amine-modified Au(111) electrode adlayer used to examine how to affect an electron transfer across an interface using [Fe(CN)₆]³⁻/[Fe(CN)₆]⁴⁻ redox pair containing 0.1 M HClO₄ solution.

Keywords: cyclic voltammetry, dodecylamine, gold (Au)(111), scanning tunneling microscopy, self-assembled monolayer, surface-enhanced infrared absorption spectroscopy

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Authors: Babatunde J. Falaye

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In this study, we obtain the approximate analytical solutions of the radial Schrödinger equation for the Deng-Fan diatomic molecular potential by using exact quantization rule approach. The wave functions have been expressed by hypergeometric functions via the functional analysis approach. An extension to rotational-vibrational energy eigenvalues of some diatomic molecules are also presented. It is shown that the calculated energy levels are in good agreement with the ones obtained previously E_nl-D (shifted Deng-Fan).

Keywords: Schrödinger equation, exact quantization rule, functional analysis, Deng-Fan potential

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Authors: Jihyun Park, Tae Il Lee, Jae-Min Myoung

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A Silver (Ag) thin film is introduced as a template and doping source for vertically aligned p–type ZnO nanorods. ZnO nanorods were grown using a ammonium hydroxide based hydrothermal process. During the hydrothermal process, the Ag thin film was dissolved to generate Ag ions in the solution. The Ag ions can contribute to doping in the wurzite structure of ZnO and the (111) grain of Ag thin film can be the epitaxial temporal template for the (0001) plane of ZnO. Hence, Ag–doped p–type ZnO nanorods were successfully grown on the substrate, which can be an electrode or semiconductor for the device application. To demonstrate the potentials of this idea, p–n diode was fabricated and its electrical characteristics were demonstrated.

Keywords: hydrothermal process, Ag–doped ZnO nanorods, p–type ZnO

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Authors: Lucky Malise, Hilary Rutto, Tumisang Seodigeng

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Heavy metal contamination in waste water is a very serious issue affecting a lot of industrialized countries due to the health and environmental impact of these heavy metals on human life and the ecosystem. Adsorption using activated carbon is the most promising method for the removal of heavy metals from waste water but commercial activated carbon is expensive which gives rise to the need for alternatively activated carbon derived from cheap precursors, agricultural wastes, or byproducts from other processes. In this study activated bio-carbon derived from the carbonaceous material obtained from the pyrolysis of Marula nut shells was chemically activated and used as an adsorbent for the removal of lead (II) and copper (II) ions from aqueous solution. The surface morphology and chemistry of the adsorbent before and after chemical activation with zinc chloride impregnation were studied using SEM and FTIR analysis respectively and the results obtained indicate that chemical activation with zinc chloride improves the surface morphology of the adsorbent and enhances the intensity of the surface oxygen complexes on the surface of the adsorbent. The effect of process parameters such as adsorbent dosage, pH value of the solution, initial metal concentration, contact time, and temperature on the adsorption of lead (II) and copper (II) ions onto Marula nut activated carbon were investigated, and their optimum operating conditions were also determined. The experimental data was fitted to both the Langmuir and Freundlich isotherm models, and the data fitted best on the Freundlich isotherm model for both metal ions. The adsorption kinetics were also evaluated, and the experimental data fitted the pseudo-first order kinetic model better than the pseudo second-order kinetic model. The adsorption thermodynamics were also studied and the results indicate that the adsorption of lead and copper ions is spontaneous and exothermic in nature, feasible, and also involves a dissociative mechanism in the temperature range of 25-45 °C.

Keywords: adsorption, isotherms, kinetics, marula nut shells activated carbon, thermodynamics

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Authors: M. R. Ghasemi, R. Ghiasi, H. Varaee

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Model updating method has received increasing attention in damage detection structures based on measured modal parameters. Therefore, a probability-based damage detection (PBDD) procedure based on a model updating procedure is presented in this paper, in which a one-stage model-based damage identification technique based on the dynamic features of a structure is investigated. The presented framework uses a finite element updating method with a Monte Carlo simulation that considers the uncertainty caused by measurement noise. Enhanced ideal gas molecular movement (EIGMM) is used as the main algorithm for model updating. Ideal gas molecular movement (IGMM) is a multiagent algorithm based on the ideal gas molecular movement. Ideal gas molecules disperse rapidly in different directions and cover all the space inside. This is embedded in the high speed of molecules, collisions between them and with the surrounding barriers. In IGMM algorithm to accomplish the optimal solutions, the initial population of gas molecules is randomly generated and the governing equations related to the velocity of gas molecules and collisions between those are utilized. In this paper, an enhanced version of IGMM, which removes unchanged variables after specified iterations, is developed. The proposed method is implemented on two numerical examples in the field of structural damage detection. The results show that the proposed method can perform well and competitive in PBDD of structures.

Keywords: enhanced ideal gas molecular movement (EIGMM), ideal gas molecular movement (IGMM), model updating method, probability-based damage detection (PBDD), uncertainty quantification

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Authors: Z. Neffah, L. Merabti, N. Hatraf

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Absorption refrigeration technology has been used for cooling purposes over a hundred years. Today, the technology developments have made of the absorption refrigeration an economic and effective alternative to the vapour compression cooling cycle. A parametric study was conducted over the entire admissible ranges of the generator and absorber temperatures. On the other hand, simultaneously raising absorber temperatures was seen to result in deterioration of coefficient of performance. The influence of generator, absorber temperatures, as well as solution concentration on the different performance indicators was also calculated and examined.

Keywords: absorption system, Aqueous solution, chiller, water-lithium bromide

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Authors: Sultan Ben Jaber

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Optical properties of molecules exhibit dramatic changes when adsorbed close to nano-structure metallic surfaces such as gold and silver nanomaterial. This phenomena opened a wide range of research to improve conventional spectroscopies efficiency. A well-known technique that has an intensive focus of study is surface-enhanced Raman spectroscopy (SERS), as since the first observation of SERS phenomena, researchers have published a great number of articles about the potential mechanisms behind this effect as well as developing materials to maximize the enhancement. Infrared and Raman spectroscopy are complementary techniques; thus, surface-enhanced infrared absorption (SEIRA) also shows a noticeable enhancement of molecules in the mid-IR excitation on nonmetallic structure substrates. In the SEIRA, vibrational modes that gave change in dipole moments perpendicular to the nano-metallic substrate enhanced 200 times greater than the free molecule’s modes. SEIRA spectroscopy is promising for the characterization and identification of adsorbed molecules on metallic surfaces, especially at trace levels. IR reflection-absorption spectroscopy (IRAS) is a well-known technique for measuring IR spectra of adsorbed molecules on metallic surfaces. However, SEIRA spectroscopy sensitivity is up to 50 times higher than IRAS. SEIRA enhancement has been observed for a wide range of molecules adsorbed on metallic substrates such as Au, Ag, Pd, Pt, Al, and Ni, but Au and Ag substrates exhibited the highest enhancement among the other mentioned substrates. In this work, trace levels of 3,4-methylenedioxymethamphetamine (MDMA) have been detected using gold nanoparticles (AuNPs) substrates with surface-enhanced infrared absorption (SEIRA). AuNPs were first prepared and washed, then mixed with different concentrations of MDMA samples. The process of fabricating the substrate prior SEIRA measurements included mixing of AuNPs and MDMA samples followed by vigorous stirring. The stirring step is particularly crucial, as stirring allows molecules to be robustly adsorbed on AuNPs. Thus, remarkable SEIRA was observed for MDMA samples even at trace levels, showing the rigidity of our approach to preparing SEIRA substrates.

Keywords: surface-enhanced infrared absorption (SEIRA), gold nanoparticles (AuNPs), amphetamines, methylene dioxy- methamphetamine (MDMA), enhancement factor

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Authors: Djamila Nebbali, Rezki Nebbali, Ahmed Ouibrahim

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This study focuses on the cooling of a photovoltaic panel (PV). Indeed, the cooling improves the conversion capacity of this one and maintains, under extreme conditions of air temperature, the panel temperature at an appreciable level which avoids the altering. To do this, a fan provides forced circulation of air. Because the fan is supplied by the panel, it is necessary to determine the optimum operating point that unites efficiency of the PV with the consumption of the fan. For this matter, numerical simulations are performed at varying mass flow rates of air, under two extreme air temperatures (50°C, 25°C) and a fixed solar radiation (1000 W.m2) in a case of no wind.

Keywords: energy conversion, efficiency, balance energy, solar cell

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Authors: Chunyang Miao, Bingxin Li, Shanglong Ning, Christopher J. B. Ford

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While it is challenging to fabricate electronic devices close to atomic dimensions in conventional top-down lithography, molecular electronics is promising to help maintain the exponential increase in component densities via using molecular building blocks to fabricate electronic components from the bottom up. It offers smaller, faster, and more energy-efficient electronic and photonic systems. A self-assembled monolayer (SAM) of molecules is a layer of molecules that self-assembles on a substrate. They are mechanically flexible, optically transparent, low-cost, and easy to fabricate. A large-area multi-layer structure has been designed and investigated by the team, where a SAM of designed molecules is sandwiched between graphene and gold electrodes. Each molecule can act as a quantum dot, with all molecules conducting in parallel. When a source-drain bias is applied, significant current flows only if a molecular orbital (HOMO or LUMO) lies within the source-drain energy window. If electrons tunnel sequentially on and off the molecule, the charge on the molecule is well-defined and the finite charging energy causes Coulomb blockade of transport until the molecular orbital comes within the energy window. This produces ‘Coulomb diamonds’ in the conductance vs source-drain and gate voltages. For different tunnel barriers at either end of the molecule, it is harder for electrons to tunnel out of the dot than in (or vice versa), resulting in the accumulation of two or more charges and a ‘Coulomb staircase’ in the current vs voltage. This nanostructure exhibits highly reproducible Coulomb-staircase patterns, together with additional oscillations, which are believed to be attributed to molecular vibrations. Molecules are more isolated than semiconductor dots, and so have a discrete phonon spectrum. When tunnelling into or out of a molecule, one or more vibronic states can be excited in the molecule, providing additional transport channels and resulting in additional peaks in the conductance. For useful molecular electronic devices, achieving the optimum orbital alignment of molecules to the Fermi energy in the leads is essential. To explore it, a drop of ionic liquid is employed on top of the graphene to establish an electric field at the graphene, which screens poorly, gating the molecules underneath. Results for various molecules with different alignments of Fermi energy to HOMO have shown highly reproducible Coulomb-diamond patterns, which agree reasonably with DFT calculations. In summary, this large-area SAM molecular junction is a promising candidate for future electronic circuits. (1) The small size (1-10nm) of the molecules and good flexibility of the SAM lead to the scalable assembly of ultra-high densities of functional molecules, with advantages in cost, efficiency, and power dissipation. (2) The contacting technique using graphene enables mass fabrication. (3) Its well-observed Coulomb blockade behaviour, narrow molecular resonances, and well-resolved vibronic states offer good tuneability for various functionalities, such as switches, thermoelectric generators, and memristors, etc.

Keywords: molecular electronics, Coulomb blokade, electron-phonon coupling, self-assembled monolayer

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Authors: Emilia Olivos, R. Arroyave, A. Vargas-Calderon, J. E. Dominguez-Herrera

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More efficient cooling systems are needed to reduce building energy consumption and environmental impact. At present researchers focus mainly on environmentally-friendly magnetic materials and the potential application in cooling devices. The magnetic materials presented in this project belong to a group known as Heusler alloys. These compounds are characterized by a strong coupling between their structure and magnetic properties. Usually, a change in one of them can alter the other, which implies changes in other electronic or structural properties, such as, shape magnetic memory response or the magnetocaloric effect. Those properties and its dependence with external fields make these materials interesting, both from a fundamental point of view, as well as on their different possible applications. In this work, first principles and Monte Carlo simulations have been used to calculate exchange couplings and magnetic properties as a function of an applied magnetic field on Heusler alloys. As a result, we found a large dependence of the magnetic susceptibility, entropy and heat capacity, indicating that the magnetic field can be used in experiments to trigger particular magnetic properties in materials, which are necessary to develop solid-state refrigeration devices.

Keywords: ferromagnetic materials, magnetocaloric effect, materials design, solid state refrigeration

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Authors: Shanakr Bhattarai, V. S. Tiwari, Barak Akabayov

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The plummeting number of infections and death is due to the development of drug-resistant bacteria. In addition, the number of approved antibiotic drugs by the Food and Drug Administration (FDA) is insufficient. Therefore, developing new drugs and finding novel targets for central metabolic pathways in bacteria is urgently needed. One of the promising targets is DNA replication machinery which consists of many essential proteins and enzymes. DnaG primase is an essential enzyme and a central part of the DNA replication machinery. DnaG primase synthesizes short RNA primers that initiate the Okazaki fragments by the lagging strand DNA polymerase. Therefore, it is reasonable to assume that inhibition of primase activity will stall DNA replication and prevent bacterial proliferation. We did the expression and purification of eight different bacterial DnaGs (Mycobacterium tuberculosis(Mtb), Bacillus anthracis (Ba), Mycobacterium smegmatis (Msmeg), Francisella tularencis (Ft), Vibrio cholerae (Vc) and Yersinia pestis (Yp), Staphylococcus aureus(Saureus), Escherichia coli(Ecoli)) followed by the radioactive activity assay. After obtaining the pure and active protein DnaG, we synthesized the inhibitors for them. The inhibitors were divided into five different groups, each containing five molecules, and the cocktail inhibition assay was performed against each DnaGs. The groups of molecules inhibiting the DnaGs were further tested with individual molecules belonging to inhibiting groups. Each molecule showing inhibition was titrated against the corresponding DnaGs to find IC50. We got a molecule(VS167) that acted as broad inhibitors, inhibiting all eight DnaGs. Molecules VS180 and VS186 inhibited seven DnaGs (except Saureus). Similarly, two molecules(VS 173, VS176) inhibited five DnaGs (Mtb, Ba, Ft, Yp, Ecoli). VS261 inhibited four DnaGs (Mtb, Ba, Ft, Vc). MS50 inhibited Ba and Vc DnaGs. And some of the inhibitors inhibited only one DnaGs. Thus we found the broad and specific inhibitors for different bacterial DnaGs, and their Structure-activity analysis(SAR) was done. Further, We tried to explain the similarities among the enzyme DnaGs from different bacteria based on their inhibition pattern.

Keywords: DNA replication, DnaG, okazaki fragments, antibiotic drugs

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Authors: Z. Jamalzadeh, A. Niaei, H. Erfannia, S. G. Hosseini, A. S. Razmgir

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Due to developing the industries, the emission of pollutants such as NOx, SOx, and CO2 are rapidly increased. Generally, NOx is attributed to the mono nitrogen oxides of NO and NO2 that is one of the most important atmospheric contaminants. Hence, controlling the emission of nitrogen oxides is urgent environmentally. Selective Catalytic Reduction of NOx is one of the most common techniques for NOx removal in which Zeolites have wide application due to their high performance. In zeolitic processes, the catalytic reaction occurs mostly in the pores. Therefore, investigation the adsorption phenomena of the molecules in order to gain an insight and understand the catalytic cycle is of important. Hence, in current study, molecular simulations is applied for studying the adsorption phenomena in nanocatalysts applied for SCR of NOx process. The effect of cation addition to the support in the catalysts’ behavior through adsorption step was explored by Mont Carlo (MC). Simulation time of 1 Ns accompanying 1 fs time step, COMPASS27 Force Field and the cut off radios of 12.5 Ȧ was applied for performed runs. It was observed that the adsorption capacity increases in the presence of cations. The sorption isotherms demonstrated the behavior of type I isotherm categories and sorption capacity diminished with increase in temperature whereas an increase was observed at high pressures. Besides, NO sorption showed higher sorption capacity than NH3 in H–ZSM5. In this respect, the Energy distributions signified that the molecules could adsorb in just one sorption site at the catalyst and the sorption energy of NO was stronger than the NH3 in H-ZSM5. Furthermore, the isosteric heat of sorption data showed nearly same values for the molecules; however, it indicated stronger interactions of NO molecules with H-ZSM5 Zeolite compared to the isosteric heat of NH3 which was low in value.

Keywords: Monte Carlo simulation, adsorption, NOx, ZSM5

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Authors: K. Akutsu, S. Mori, T. Hanashima

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Fluorescent probes are useful for the selective detection of trace amount of ions and biomolecular imaging in living cells. Various kinds of metal ion-selective fluorescent compounds have been developed, and some compounds have been applied as effective metal ion-selective fluorescent probes. However, because competition between the ligand and water molecules for the metal ion constitutes a major contribution to the stability of a complex in aqueous solution, it is difficult to develop a highly sensitive, selective, and stable fluorescent probe in aqueous solution. The micelles, these are formed in the surfactant aqueous solution, provides a unique hydrophobic nano-environment for stabilizing metal-organic complexes in aqueous solution. Therefore, we focused on the unique properties of micelles to develop a new fluorescence analysis system. We have been developed a fluorescence analysis system for Sr(II) by using a Sr(II) fluorescent sensor, N-(2-hydroxy-3-(1H-benzimidazol-2-yl)-phenyl)-1-aza-18-crown-6-ether (BIC), and studied its complexation behavior with Sr(II) in micellar solution. We revealed that the stability constant of Sr(II)-BIC complex was 10 times higher than that in aqueous solution. In addition, its detection limit value was also improved up to 300 times by this system. However, the mechanisms of these phenomena have remained obscure. In this study, we investigated the structure of Sr(II)-BIC complex in aqueous micellar solution by combining use the extended X-ray absorption fine structure (EXAFS) and neutron reflectivity (NR) method to understand the unique properties of the fluorescence analysis system from the view point of structural chemistry. EXAFS and NR experiments were performed on BL-27B at KEK-PF and on BL17 SHARAKU at J-PARC MLF, respectively. The obtained EXAFS spectra and their fitting results indicated that Sr(II) and BIC formed a Sr(18-crown-6-ether)-like complex in aqueous micellar solution. The EXAFS results also indicated that the hydrophilic head group of surfactant molecule was directly coordinated with Sr(II). In addition, the NR results also indicated that Sr(II)-BIC complex would interact with the surface of micelle molecules. Therefore, we concluded that Sr(II), BIC, and surfactant molecule formed a ternary complexes in aqueous micellar solution, and at least, it is clear that the improvement of the stability constant in micellar solution is attributed to the result of the formation of Sr(BIC)(surfactant) complex.

Keywords: micell, fluorescent probe, neutron reflectivity, EXAFS

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Authors: Hoda Aslani, Mohammad Moghiman, Mohammad Aslani

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Considering the demand to reduce global warming potential and importance of solidification in various applications, there is an increasing interest in energy storage systems to find the efficient phase change materials. Therefore, this paper presents an experimental study and comparison on the potential of titania nanofluids with and without surfactant for cooling energy storage systems. A designed cooling generation device based on compression refrigeration cycle is used to explore nanofluids solidification characteristics. In this work, titania nanoparticles of 0.01, 0.02 and 0.04 wt.% are dispersed in deionized water as base fluid. Measurement of phase change parameters of nanofluids illustrates that the addition of polyvinylpyrrolidone (PVP) as surfactant to titania nanofluids advances the onset nucleation time and leads to lower solidification time. Also, the experimental results show that only adding 0.02 wt.% titania nanoparticles, especially in the case of nanofluids with a surfactant, can evidently reduce the supercooling degree by nearly 70%. Hence, it is concluded that there is a great energy saving potential in the energy storage systems using titania nanofluid with PVP.

Keywords: cooling energy storage, nanofluid, PVP, solidification, titania

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Authors: Abiola Ayopo Abiodun, Zalihe Nalbantoglu

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The electrokinetic application (EKA), a relatively modern chemical treatment has a potential for in-situ ground improvement in an open field or under existing structures. It utilizes a low electrical gradient to transport electrolytic chemical ions between bespoke electrodes inserted in the fine-grained, low permeable soft soils. The paper investigates the efficacy of the EKA as a mitigation technique for the soft clay beds. The laboratory model of the EKA comprises of rectangular plexiglass test tank, electrolytes compartments, geosynthetic electrodes and direct electric current supply. Within this setup, the EK effects resulted from the exchange of ions between anolyte (anodic) and catholyte (cathodic) ends through the tested soil were examined by basic experimental laboratory testing methods. As such, the treated soft soil properties were investigated as a function of the anode-to-cathode distances and curing periods. The test results showed that there have been some changes in the physical and engineering properties of the treated soft soils. The significant changes in the physicochemical and electrical properties suggested that their corresponding changes can be utilized as a monitoring technique to evaluate the improvement in the engineering properties EK treated soft clay soils.

Keywords: electrokinetic, electrolytes, exchange ions, geosynthetic electrodes, soft soils

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Authors: A. H. Alenezi

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Cooling by impingement jet is known to have a significant high local and average heat transfer coefficient which make it widely used in industrial cooling systems. The heat transfer characteristics of an impinging jet on rib-roughened flat plate has been investigated numerically. This paper was set out to investigate the effect of rib height on the heat transfer rate. Since the flow needs to have enough spacing after passing the rib to allow reattachment especially for high Reynolds numbers, this study focuses on finding the optimum rib height which would be the best to maximize the heat transfer rate downstream the plate. This investigation employs a round nozzle with hydraulic diameter (Dh) of 13.5 mm, Jet-to-target distance of (H/D) of 4, rib location=1.5D and and finally jet angels of 45˚ and 90˚ under the influence of Re =10,000.

Keywords: jet impingement, CFD, turbulence model, heat transfer

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Authors: P. N. Guru, C. S. Patil

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The experiment was conducted during Kharif 2016 at Hingoni, Ahmednagar (dist.), Maharashtra (India) to evaluate the novel molecules of acaricides against mites in polyhouse capsicum. The study was planned with randomized block design (RBD) and included nine treatments replicated thrice with 30 m² each plot size. The crop (var. Bachata) was raised according to the standard package of practices except plant protection measures. The molecules viz., spiromesifen 22.9SC (95 gm a.i. ha⁻¹), fenpyroximate 5EC (15 gm a.i. ha⁻¹), hexythiazox 5.45EC (15 gm a.i. ha⁻¹), diafenthiuron 50WP (300 gm a.i. ha⁻¹), chlorfenapyr 10SC (75 gm a.i. ha⁻¹) were compared with a standard acaricide, dicofol 18.5EC (500 gm a.i. ha⁻¹) and biopesticides like Verticillium lecanii (2 g/l), Metarhizium anisopliae (2 g/l) and Neem oil 10,000ppm (2ml/l). In total three sprays were given after 30, 50 and 70 days after transplanting (DAT) at an interval of 20 days. The insecticidal solutions were prepared in water by diluting required concentration of chemical and applied using knapsack sprayer with hollow cone nozzle @ 500L of solution per hectare. The mites were counted per 4 cm² in three leaves from randomly selected five plants in each plot at 1 day before treatment (precount) and 1, 3, 5, 7, 10 and 15 days after treatment. The results revealed that fenpyroximate 5EC found best by recording significantly least mite population (2.72/4 cm² leaf area) followed by hexythiazox 5.45EC and spiromesifen 22.9SC (3.78 and 3.82 per 4 cm² leaf area, respectively) and followed by remaining treatments chlorfenapyr 10SC (4.13/4 cm² leaf area), diafenthiuron 50WP (4.32/4 cm² leaf area), and dicofol 18.5EC (4.48/4 cm² leaf area). Among the biopesticides tested Neem oil and Verticillium lecanii were found to be superior to Metarhizium anisopliae. Overall, newer molecules like fenpyroximate, hexythiazox, spiromesifen, diafenthiuron, and Chlorfenapyr can be used for the effective management of mites under polyhouse capsicum.

Keywords: acaricides, capsicum, mites, spiromesifen

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Authors: Ernesto Linan, Linda Cruz, Lucero Becerra

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In this paper, a new hybridized algorithm based on Chemical Reaction Optimization and Simulated Annealing is proposed to solve the alignment sequence Problem. The Chemical Reaction Optimization is a population-based meta-heuristic algorithm based on the principles of a chemical reaction. Simulated Annealing is applied to solve a large number of combinatorial optimization problems of general-purpose. In this paper, we propose hybridization between Chemical Reaction Optimization algorithm and Simulated Annealing in order to solve the Sequence Alignment Problem. An initial population of molecules is defined at beginning of the proposed algorithm, where each molecule represents a sequence alignment problem. In order to simulate inter-molecule collisions, the process of Chemical Reaction is placed inside the Metropolis Cycle at certain values of temperature. Inside this cycle, change of molecules is done due to collisions; some molecules are accepted by applying Boltzmann probability. The results with the hybrid scheme are better than the results obtained separately.

Keywords: chemical reaction optimization, sequence alignment problem, simulated annealing algorithm, metaheuristics

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Authors: Sawsan M. H. Domi

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Approximately 50% of the energy used in buildings, including houses, provide environmental comfortable levels of thermal living. In Khartoum - the city under study- cooling uses the largest portion of energy and the basic idea of Low energy houses is to minimize energy consumption. Therefore, houses are designed to use natural climate strategies to provide thermal comfort. Strategies such as semi-open spaces, shading devices, small high windows and thick walls. The study aims to review these strategies and then, apply them. It aims to change house microclimate by using vegetation, green areas, and other components. A low energy house is being designed s. It will be the first low energy house in Khartoum designed to create a low-cost energy efficient building without any mechanical systems. Three different types of houses in Khartoum are examined and evaluated according to their energy loads which provides the basis for the designed house. The designed house uses passive design strategies to reduce the need for cooling. These results show that the house reduced energy cooling loads by more than 60% compared to the average of the three given types. The design house is economically viable when taking into consideration the energy prices in Sudan.

Keywords: building envelope, climate, energy loads, ventilation

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Authors: Hakan Gungunes, Ismail A. Auwal, Abdulhadi Baykal, Sagar E. Shirsath

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Barium hexaferrite, BaFe₁₂O₁₉, substituted by Bi³⁺ and La³⁺ (BaBiₓLaₓFe₁₂₋₂ₓO₁₉ where 0.0 ≤ x ≤ 0.5) were prepared by solid state synthesis route. The effect of substituted Bi³⁺ and La³⁺ ions on the structure, morphology, magnetic and cation distributions of barium hexaferrite were investigated by X-ray powder diffractometry (XRD), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), Fourier transform infrared spectroscopy (FT-IR) and Mössbauer spectroscopy. XRD powder patterns were refined by the Rietveld analysis method which confirmed the formation of single phase magneto-plumbite structure and the substitution of La³⁺ and Bi³⁺ ions into the lattice of barium ferrite. These results show that both La³⁺ and Bi³⁺ ions completely enter into barium hexaferrite lattice without disturbing the hexagonal ferrite structure. The EDX spectra confirmed the presence of all the constituents in expected elemental percentage. From 57Fe Mössbauer spectroscopy data, the variation in line width, isomer shift, quadrupole splitting and hyperfine magnetic field values on Bi and La substitutions have been determined. Cation distribution in the presently investigated hexaferrite system was estimated using the relative area of Mössbauer spectroscopy.

Keywords: hexaferrite, mössbauer, cation distribution, solid state synthesis

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Authors: Michalina Aniola, Andrzej Katrusiak

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4,4-Bipyridine is an important compound often used in chemical practice and more recently frequently applied for designing new metal organic framework (MoFs). Here we present a systematic high-pressure study of its hydrobromide salt. 4,4-Bipyridine hydrobromide monohydrate, 44biPyHBrH₂O, at ambient-pressure is orthorhombic, space group P212121 (phase a). Its hydrostatic compression shows that it is stable to 1.32 GPa at least. However, the recrystallization above 0.55 GPa reveals a new hidden b-phase (monoclinic, P21/c). Moreover, when the 44biPyHBrH2O is heated to high temperature the chemical reactions of this compound in methanol solution can be observed. High-pressure experiments were performed using a Merrill-Bassett diamond-anvil cell (DAC), modified by mounting the anvils directly on the steel supports, and X-ray diffraction measurements were carried out on a KUMA and Excalibur diffractometer equipped with an EOS CCD detector. At elevated pressure, the crystal of 44biPyHBrH₂O exhibits several striking and unexpected features. No signs of instability of phase a were detected to 1.32 GPa, while phase b becomes stable at above 0.55 GPa, as evidenced by its recrystallizations. Phases a and b of 44biPyHBrH2O are partly isostructural: their unit-cell dimensions and the arrangement of ions and water molecules are similar. In phase b the HOH-Br- chains double the frequency of their zigzag motifs, compared to phase a, and the 44biPyH+ cations change their conformation. Like in all monosalts of 44biPy determined so far, in phase a the pyridine rings are twisted by about 30 degrees about bond C4-C4 and in phase b they assume energy-unfavorable planar conformation. Another unusual feature of 44biPyHBrH2O is that all unit-cell parameters become longer on the transition from phase a to phase b. Thus the volume drop on the transition to high-pressure phase b totally depends on the shear strain of the lattice. Higher temperature triggers chemical reactions of 44biPyHBrH2O with methanol. When the saturated methanol solution compound precipitated at 0.1 GPa and temperature of 423 K was required to dissolve all the sample, the subsequent slow recrystallization at isochoric conditions resulted in disalt 4,4-bipyridinium dibromide. For the 44biPyHBrH2O sample sealed in the DAC at 0.35 GPa, then dissolved at isochoric conditions at 473 K and recrystallized by slow controlled cooling, a reaction of N,N-dimethylation took place. It is characteristic that in both high-pressure reactions of 44biPyHBrH₂O the unsolvated disalt products were formed and that free base 44biPy and H₂O remained in the solution. The observed reactions indicate that high pressure destabilized ambient-pressure salts and favors new products. Further studies on pressure-induced reactions are carried out in order to better understand the structural preferences induced by pressure.

Keywords: conformation, high-pressure, negative area compressibility, polymorphism

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Authors: Radka Pernicova

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Chloride resistance in Ultra High Performance Concrete (UHPC) is determined in this paper. This work deals with the one dimension chloride transport, which can be potentially dangerous particularly for the durability of concrete structures. Risk of reinforcement corrosion due to exposure to the concrete surface to direct the action of chloride ions (mainly in the form de-icing salts or groundwater) is dangerously increases. The measured data are investigated depending on the depth of penetration of chloride ions into the concrete structure. Comparative measurements with normal strength concrete are done as well. The experimental results showed that UHCP have improved resistance of chlorides penetration than NSC and also chloride diffusion depth is significantly lower in UHCP.

Keywords: chloride, one dimensional diffusion, transport, salinity, UHPC

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Authors: Silvana Caglieri

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Theoretical study of acetylation of p-methylaniline catalyzed by Cu2+ ions from the analysis of intermediate of the reaction was carried out. The study of acetylation of amines is of great interest by the utility of its products of reaction and is one of the most frequently used transformations in organic synthesis as it provides an efficient and inexpensive means for protecting amino groups in a multistep synthetic process. Acetylation of amine is a nucleophilic substitution reaction. This reaction can be catalyzed by Lewis acid, metallic ion. In reaction mechanism, the metallic ion formed a complex with the oxygen of the acetic anhydride carbonyl, facilitating the polarization of the same and the successive addition of amine at the position to form a tetrahedral intermediate, determining step of the rate of the reaction. Experimental work agreed that this reaction takes place with the formation of a tetrahedral intermediate. In the present theoretical work were investigated the structure and energy of the tetrahedral intermediate of the reaction catalyzed by Cu2+ ions. Geometries of all species involved in the acetylation were made and identified. All of the geometry optimizations were performed by the method at the DFT/B3LYP level of theory and the method MP2. Were adopted the 6-31+G* basis sets. Energies were calculated using the Mechanics-UFF method. Following the same procedure it was identified the geometric parameters and energy of reaction intermediate. The calculations show 61.35 kcal/mol of energy for the tetrahedral intermediate and the energy of activation for the reaction was 15.55 kcal/mol.

Keywords: amides, amines, DFT, MP2

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Authors: Amarjyoti Das Mahapatra, Umesh Kumar, Bhaskar Datta

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A pseudo peptide can mimic the biological or structural properties of natural peptides. They have become an increasing attention in medicinal chemistry because of their interesting advantages like more bioavailability and less biodegradation than compare to the physiologically active native peptides which increase their therapeutic applications. Many biologically active compounds contain urea as functional groups, and they have improved pharmacokinetic properties because of their bioavailability and metabolic stability. Recently we have reported a single-step synthesis of sulfonyl urea and sulfonyltriuret from sulfonyl chloride and sodium cyanate. But the yield of sulfonyltriuret was less around 40-60% because of the formation of other products like sulfonamide and sulfonylureas. In the present work, we mainly focused on the selective synthesis of sulfonyltriuret using tetrabutylammonium cyanate and sulfonyl chloride. More precisely, we are interested in the controlled synthesis of oligomeric urea mainly sulfonyltriuret as a new class of pseudo peptide and their application as protease modulators. The distinctive architecture of these molecules in the form of their pseudo-peptide backbone offers promise as a potential pharmacophore. The synthesized molecules have been screened on trypsin enzyme, and we observed that these molecules are the efficient modulator of trypsin enzyme.

Keywords: pseudo peptide, pharmacophore, sulfonyltriuret, trypsin

Procedia PDF Downloads 143

Authors: Fulya Ozbey, Ecehan Ozmehmet

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Health and living in a healthy environment are important for all the living creatures. Healthy buildings are the part of the healthy environment and the ones that people and sometimes the animals spend most of their times in it. Therefore, healthy buildings are important subject for everybody. There are many elements of the healthy buildings from material choice to the thermal comfort including indoor air quality. The aim of this study is, to simulate two natural ventilation strategies which are used as a cooling method in Mediterranean climate, by applying to a residential building and compare the results for Asian climate. Fulltime natural and night-time ventilation strategies are simulated for three days during the summertime in Mediterranean climate. The results show that one of the chosen passive cooling strategies worked on both climates good enough without using additional shading element and cooling device, however, the other ventilation strategy did not provide comfortable indoor temperature enough. Finally, both of the ventilation strategies worked better on the Asian climate than the Mediterranean in terms of the total overheating hours during the chosen period of year.

Keywords: Asian climate, indoor air quality, Mediterranean climate, natural ventilation simulation, thermal comfort

Procedia PDF Downloads 211