Search results for: optoelectronic and thermodynamic properties

Authors: Paola Utreras, Yazmina Olmos, Loreto Sanhueza

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This work shows how the learning of physics is enriched with scientific inquiry practices, achieving learning that results in the use of higher-level cognitive skills. The activities, which were carried out with students of the 3rd semester of the courses of the Faculty of Sciences of the Engineering of the Austral University of Chile, focused on the understanding of the nature of the thermodynamic variables and how they relate to each other. This, through the analysis of atmospheric data obtained in the meteorological station Miraflores, located on the campus. The proposed activities consisted of the elaboration of time series, linear analysis of variables, as well as the analysis of frequencies and periods. From their results, the students reached conclusions associated with the nature of the thermodynamic variables studied and the relationships between them, to finally make public their results in a report using scientific writing standards. It is observed that introducing topics that are close to them, interesting and which affect their daily lives allows a better understanding of the subjects, which is reflected in higher levels of approval and motivation for the subject.

Keywords: basic sciences, inquiry-based learning, scientific inquiry, thermodynamics

Procedia PDF Downloads 258

Authors: Sevil Kaynar Turkoglu, Jinde Zhang, Jo Ann Ratto, Hanna Dodiuk, Samuel Kenig, Joey Mead

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Superhydrophilic, crack-free thin film coatings based on silica nanoparticles were fabricated by dip-coating method. Both thermodynamic and dynamic effects on the wetting properties of the thin films were investigated by modifying the coating formulation via changing the particle-to-binder ratio and weight % of silica in solution. The formulated coatings were characterized by a number of analyses. Water contact angle (WCA) measurements were conducted for all coatings to characterize the surface wetting properties. Scanning electron microscope (SEM) images were taken to examine the morphology of the coating surface. Atomic force microscopy (AFM) analysis was done to study surface topography. The presence of hydrophilic functional groups and nano-scale roughness were found to be responsible for the superhydrophilic behavior of the films. In addition, surface chemistry, compared to surface roughness, was found to be a primary factor affecting the wetting properties of the thin film coatings.

Keywords: poly (acrylic acid), silica nanoparticles, superhydrophilic coatings, surface wetting

Procedia PDF Downloads 133

Authors: Nadia Bachir (Dahmani), Fatima Zohra Otmani

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Due to its interesting optoelectronic properties, methylammonium perovskite CH3NH3PbI3 is used as the active layer in the development of several solar cells. In this work, the hybrid (organic-inorganic) cell with the architecture FTO/pedotpss/CH3NH3PbI3/pcdtbt/Al is simulated using the Organic and Hybrid Material Nano Simulation Tool (OghmaNano). We studied the influence of certain parameters, such as thickness, on the characteristics of the solar cell. The effect of the device temperature was also investigated. The photovoltaic characteristic curves, such as current-voltage (j-V), are presented in this work. The optimized final parameters are Voc = 0.947 V, FF = 0.8034%, and PCE = 23.16%.

Keywords: OghmaNano software, hybrid perovskite cell, CH3NH3PbI3, conversion efficiency

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Authors: Ruby Priya, Om Parkash Pandey

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Eu doped Gd₂O₃ phosphors are synthesized via co-precipitation method using ammonia as a precipitating agent. The concentration of the Eu was set as 4 mol% for all the samples. The effect of the surfactants (CTAB, PEG, and SDS) on the structural, morphological and luminescent properties has been studied in details. The as-synthesized phosphors were characterized by X-ray diffraction technique, Field emission scanning electron microscopy, Fourier transformed infrared spectroscopy and photoluminescence technique. It was observed that the surfactants have not changed the crystal structure, but influenced the morphology of as-synthesized phosphors to a great extent. The as-synthesized phosphors are expected to be promising candidates for optoelectronic devices, biosensors, MRI contrast agents and various biomedical applications.

Keywords: co-precipitation, Europium, photoluminescence, surfactants

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Authors: Mohamed M. M. Elnasharty, Azhar M. Elwan

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Irradiation deposits energy through ionisation changing the bio-system’s net dipole, allowing the use of dielectric parameters and thermodynamic state functions related to these parameters as biophysical detectors to electrical inhomogeneity within the biosystem. This part is concerned with the effect of Moringa leaves extract, natural supplement, on the response of the biosystem to two different dose rates of irradiation. Having Hb molecule as a representative to the biosystem to be least invasive to the biosystem, dielectric measurements were used to extract the relaxation time of certain process found in the Hb spectrum within the indicated frequency window and the interrelated thermodynamic state functions were calculated from the deduced relaxation time. The results showed that relaxation time was decreased for both dose rates indicating a strong influence of Moringa on the response of biosystem and consequently Hb molecule. This influence was presented in the relaxation time and other parameters as well.

Keywords: activation energy, DC conductivity, dielectric relaxation, enthalpy change, Moringa leaves extract, relaxation time

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Authors: Mohamad Saab, Florent Real, Francois Virot, Laurent Cantrel, Valerie Vallet

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All spent nuclear fuel reprocessing plants use the PUREX process (Plutonium Uranium Refining by Extraction), which is a liquid-liquid extraction method. The organic extracting solvent is a mixture of tri-n-butyl phosphate (TBP) and hydrocarbon solvent such as hydrogenated tetra-propylene (TPH). By chemical complexation, uranium and plutonium (from spent fuel dissolved in nitric acid solution), are separated from fission products and minor actinides. During a normal extraction operation, uranium is extracted in the organic phase as the UO₂(NO₃)₂(TBP)₂ complex. The TBP solvent can form an explosive mixture called red oil when it comes in contact with nitric acid. The formation of this unstable organic phase originates from the reaction between TBP and its degradation products on the one hand, and nitric acid, its derivatives and heavy metal nitrate complexes on the other hand. The decomposition of the red oil can lead to violent explosive thermal runaway. These hazards are at the origin of several accidents such as the two in the United States in 1953 and 1975 (Savannah River) and, more recently, the one in Russia in 1993 (Tomsk). This raises the question of the exothermicity of reactions that involve TBP and all other degradation products, and calls for a better knowledge of the underlying chemical phenomena. A simulation tool (Alambic) is currently being developed at IRSN that integrates thermal and kinetic functions related to the deterioration of uranyl nitrates in organic and aqueous phases, but not of the n-butyl phosphate. To include them in the modeling scheme, there is an urgent need to obtain the thermodynamic and kinetic functions governing the deterioration processes in liquid phase. However, little is known about the thermodynamic properties, like standard enthalpies of formation, of the n-butyl phosphate molecules and of the UO₂(NO₃)₂(TBP)₂ UO₂(NO₃)₂(HDBP)(TBP) and UO₂(NO₃)₂(HDBP)₂ complexes. In this work, we propose to estimate the thermodynamic properties with Quantum Methods (QM). Thus, in the first part of our project, we focused on the mono, di, and tri-butyl complexes. Quantum chemical calculations have been performed to study several reactions leading to the formation of mono-(H₂MBP), di-(HDBP), and TBP in gas and liquid phases. In the gas phase, the optimal structures of all species were optimized using the B3LYP density functional. Triple-ζ def2-TZVP basis sets were used for all atoms. All geometries were optimized in the gas-phase, and the corresponding harmonic frequencies were used without scaling to compute the vibrational partition functions at 298.15 K and 0.1 Mpa. Accurate single point energies were calculated using the efficient localized LCCSD(T) method to the complete basis set limit. Whenever species in the liquid phase are considered, solvent effects are included with the COSMO-RS continuum model. The standard enthalpies of formation of TBP, HDBP, and H2MBP are finally predicted with an uncertainty of about 15 kJ mol⁻¹. In the second part of this project, we have investigated the fundamental properties of three organic species that mostly contribute to the thermal runaway: UO₂(NO₃)₂(TBP)₂, UO₂(NO₃)₂(HDBP)(TBP), and UO₂(NO₃)₂(HDBP)₂ using the same quantum chemical methods that were used for TBP and its derivatives in both the gas and the liquid phase. We will discuss the structures and thermodynamic properties of all these species.

Keywords: PUREX process, red oils, quantum chemical methods, hydrolysis

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Authors: V. E. Messerle, A. L. Mosse, O. A. Lavrichshev, A. N. Nikonchuk, A. B. Ustimenko

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One of the most serious environmental problems today is pollution by biomedical waste (BMW), which in most cases has undesirable properties such as toxicity, carcinogenicity, mutagenicity, fire. Sanitary and hygienic survey of typical solid BMW, made in Belarus, Kazakhstan, Russia and other countries shows that their risk to the environment is significantly higher than that of most chemical wastes. Utilization of toxic BMW requires use of the most universal methods to ensure disinfection and disposal of any of their components. Such technology is a plasma technology of BMW processing. To implement this technology a thermodynamic analysis of the plasma processing of BMW was fulfilled and plasma-box furnace was developed. The studies have been conducted on the example of the processing of bone. To perform thermodynamic calculations software package Terra was used. Calculations were carried out in the temperature range 300 - 3000 K and a pressure of 0.1 MPa. It is shown that the final products do not contain toxic substances. From the organic mass of BMW synthesis gas containing combustible components 77.4-84.6% was basically produced, and mineral part consists mainly of calcium oxide and contains no carbon. Degree of gasification of carbon reaches 100% by the temperature 1250 K. Specific power consumption for BMW processing increases with the temperature throughout its range and reaches 1 kWh/kg. To realize plasma processing of BMW experimental installation with DC plasma torch of 30 kW power was developed. The experiments allowed verifying the thermodynamic calculations. Wastes are packed in boxes weighing 5-7 kg. They are placed in the box furnace. Under the influence of air plasma flame average temperature in the box reaches 1800 OC, the organic part of the waste is gasified and inorganic part of the waste is melted. The resulting synthesis gas is continuously withdrawn from the unit through the cooling and cleaning system. Molten mineral part of the waste is removed from the furnace after it has been stopped. Experimental studies allowed determining operating modes of the plasma box furnace, the exhaust gases was analyzed, samples of condensed products were assembled and their chemical composition was determined. Gas at the outlet of the plasma box furnace has the following composition (vol.%): CO - 63.4, H2 - 6.2, N2 - 29.6, S - 0.8. The total concentration of synthesis gas (CO + H2) is 69.6%, which agrees well with the thermodynamic calculation. Experiments confirmed absence of the toxic substances in the final products.

Keywords: biomedical waste, box furnace, plasma torch, processing, synthesis gas

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Authors: T. M. Aminu, A. Salisu, B. Abdu, H. U. Alhassan, T. H. Dharma

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Thin films of CuAlO2 were deposited on clean glass substrate using the chemical solution deposition (sol-gel) method of deposition with CuCl and AlCl3 taken as the starting materials. CuCl was dissolved in HCl while AlCl₃ in distilled water, pH value of the mixture was controlled by addition of NaOH. The samples were annealed at different temperatures in order to determine the effect of annealing temperatures on the morphological and optical properties of the deposited CuAlO₂ thin film. The surface morphology reveals an improved crystalline as annealing temperature increases. The results of the UV-vis and FT-IR spectrophotometry indicate that the absorbance for all the samples decreases sharply from a common value of about 89% at about 329 nm to a range of values of 56.2%-35.2% and the absorption / extinction coefficients of the films decrease with increase in annealing temperature from 1.58 x 10⁻⁶ to1.08 x 10⁻⁶ at about 1.14eV in the infrared region to about 1.93 x 10⁻⁶ to 1.29 x 10⁻⁶ at about 3.62eV in the visible region, the transmittance, reflectance and band gaps vary directly with annealing temperature, the deposited films were found to be suitable in optoelectronic applications.

Keywords: copper aluminium-oxide (CuAlO2), absorbance, transmittance, reflectance, band gaps

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Authors: F. Mutelet, L. Cesari

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Development of safer and environmentally friendly processes and products is needed to achieve sustainable production and consumption patterns. Ionic liquids, which are of great interest to the chemical and related industries because of their attractive properties as solvents, should be considered. Ionic liquids are comprised of an asymmetric, bulky organic cation and a weakly coordinating organic or inorganic anion. A large number of possible combinations allows for the ability to ‘fine tune’ the solvent properties for a specific purpose. Physical and chemical properties of ionic liquids are not only influenced by the nature of the cation and the nature of cation substituents but also by the polarity and the size of the anion. These features infer to ionic liquids numerous applications, in organic synthesis, separation processes, and electrochemistry. Separation processes required a good knowledge of the behavior of organic compounds with ionic liquids. Gas chromatography is a useful tool to estimate the interactions between organic compounds and ionic liquids. Indeed, retention data may be used to determine infinite dilution thermodynamic properties of volatile organic compounds in ionic liquids. Among others, the activity coefficient at infinite dilution is a direct measure of solute-ionic liquid interaction. In this work, infinite dilution thermodynamic properties of volatile organic compounds in specific bis(trifluoromethylsulfonyl)imide based ionic liquids measured by gas chromatography is presented. It was found that apolar compounds are not miscible in this family of ionic liquids. As expected, the solubility of organic compounds is related to their polarity and hydrogen-bond. Through activity coefficients data, the performance of these ionic liquids was evaluated for different separation processes (benzene/heptane, thiophene/heptane and pyridine/heptane). Results indicate that ionic liquids may be used for the extraction of polar compounds (aromatics, alcohols, pyridine, thiophene, tetrahydrofuran) from aliphatic media. For example, 1-benzylpyridinium bis(trifluoromethylsulfonyl) imide and 1-cyclohexylmethyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide are more efficient for the extraction of aromatics or pyridine from aliphatics than classical solvents. Ionic liquids with long alkyl chain length present important capacity values but their selectivity values are low. In conclusion, we have demonstrated that specific bis(trifluoromethylsulfonyl)imide based ILs containing polar chain grafted on the cation (for example benzyl or cyclohexyl) increases considerably their performance in separation processes.

Keywords: interaction organic solvent-ionic liquid, gas chromatography, solvation model, COSMO-RS

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Authors: L. Chetibi, D. Hamana, T. O. Busko, M. P. Kulish, S. Achour

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TiO2 nanostructures have attracted much attention due to their optical, dielectric and photocatalytic properties as well as applications including optical coating, photocatalysis and photoelectrochemical solar cells. This work aims to prepare TiO2 nanofibers (NFs) on titanium substrate (Ti) by in situ oxidation of Ti foils in a mixture solution of concentrated H2O2 and NaOH followed by proton exchange and calcinations. Scanning Electron microscopy (SEM) revealed an obvious network of TiO2 nanofibers. The photoluminescence (PL) spectra of these nanostructures revealed a broad intense band in the visible light range with a reduced near edge band emission. The PL bands in the visible region, mainly, results from surface oxygen vacancies and others defects. After irradiation with Ti+ ions (the irradiation energy was E = 140 keV with doses of 1013 ions/cm2), the intensity of the PL spectrum decreased as a consequence of the radiation treatment. The irradiation with Ti+ leads to a reduction of defects and generation of non irradiative defects near to the level of the conduction band as evidenced by the PL results. On the other hand, reducing the surface defects on TiO2 nanostructures may improve photocatalytic and optoelectronic properties of this nanostructure.

Keywords: TiO2, nanofibers, photoluminescence, irradiation

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Authors: D.Rached, M.Rabah

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First principles calculations are carried out to investigate the structural, electronic, and elastic properties of the utraincompressible materials, namely, noble metal carbide of Rhenium carbide (ReC) in four phases, the rocksalt (NaCl-B1), zinc blende (ZB-B2), the tungsten carbide(Bh) (WC), and the nickel arsenide (NiAs-B8).The ground state properties such as the equilibrium lattice constant, elastic constants, the bulk modulus its pressure derivate, and the hardness of ReC in these phases are systematically predicted by calculations from first–principles. The corresponding calculated bulk modulus is comparable with that of diamond, especially for the B8 –type rhenium carbide (ReC), the incompressibility along the c axis is demonstrated to exceed the linear incompressibility of diamond. Our calculations confirm in the nickel arsenide (B8) structure the ReC is found to be stable with a large bulk modulus B=440 GPa and the tungsten carbide (WC) structure becomes the most more favourable with to respect B3 and B1 structures, which ReC- WC is meta-stable. Furthermore, the highest bulk modulus values in the zinc blende (B3), rock salt (B1), tungsten carbide (WC), and the nickel arsenide (B8) structures (294GPa, 401GPa, 415GPa and 447 GPa, respectively) indicates that ReC is a hard material, and is superhard compound H(B8)= 36 GPa compared with the H(diamond)=96 GPa and H(c BN)=63.10 GPa.

Keywords: DFT, FP-LMTO, mechanical properties, elasticity, high pressure, thermodynamic properties, hard material

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Authors: Jeni A. Popescu, Sorin G. Tomescu, Valeriu A. Vilag

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The paper focuses on the potential methods of increasing the performance of a microturbine by combining additional elements available for utilization in a cogeneration plant. The activity is carried out within the framework of a project aiming to develop, manufacture and test a microturbine functional model with high potential in energetic industry utilization. The main goal of the analysis is to determine the parameters of the fluid flow passing through each section of the turbine, based on limited data available in literature for the focus output power range or provided by experimental studies, starting from a reference cycle, and considering different cycle options, including simple, intercooled and recuperated options, in order to optimize a small cogeneration plant operation. The studied configurations operate under the same initial thermodynamic conditions and are based on a series of assumptions, in terms of individual performance of the components, pressure/velocity losses, compression ratios, and efficiencies. The thermodynamic analysis evaluates the expected performance of the microturbine cycle, while providing a series of input data and limitations to be included in the development of the experimental plan. To simplify the calculations and to allow a clear estimation of the effect of heat transfer between fluids, the working fluid for all the thermodynamic evolutions is, initially, air, the combustion being modelled by simple heat addition to the system. The theoretical results, along with preliminary experimental results are presented, aiming for a correlation in terms of microturbine performance.

Keywords: cogeneration, microturbine, performance, thermodynamic analysis

Procedia PDF Downloads 168

Authors: B. Kahouadji, L. Guerbous, L. Lamiri, A. Mendoud

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Recently, nanomaterials are developed in the form of nano-films, nano-crystals and nano-pores. Lanthanide phosphates as a material find extensive application as laser, ceramic, sensor, phosphor, and also in optoelectronics, medical and biological labels, solar cells and light sources. Among the different kinds of rare-earth orthophosphates, yttrium orthophosphate has been shown to be an efficient host lattice for rare earth activator ions, which have become a research focus because of their important role in the field of light display systems, lasers, and optoelectronic devices. It is in this context that the 4fn- « 4fn-1 5d transitions of rare earth in insulating materials, lying in the UV and VUV, are the aim of large number of studies .Though there has been a few reports on Eu3+, Nd3+, Pr3+,Er3+, Ce3+, Tm3+ doped YPO4. The 4fn- « 4fn-1 5d transitions of the rare earth dependent to the host-matrix, several matrices ions were used to study these transitions, in this work we are suggesting to study on a very specific class of inorganic material that are orthophosphate doped with rare earth ions. This study focused on the effect of Ce3+ concentration on the structural and optical properties of Ce3+ doped YPO4 yttrium orthophosphate with powder form prepared by the Sol Gel method.

Keywords: YPO4, Ce3+, 4fn- <->4fn-1 5d transitions, scintillator

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Authors: Bahattin Duzgun, Adem Kocyigit, Demet Tatar, Ahmet Battal

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Tin oxide thin films are semiconductor materials highly transparent and with high mechanical and chemical stability, except for their interactions with oxygen atoms at high temperature. Many dopants, such as antimony (Sb), arsenic (As), fluorine (F), indium (In), molybdenum and (Mo) etc. have been used to improve the electrical properties of tin oxide films. Among these, Sb and F are found to be the most commonly used dopants for solar cell layers. Also Tin oxide tin films investigated and characterized by researchers different film deposition and analysis method. In this study, tin oxide thin films are deposited on glass substrate by spin coating technique and characterized by FTIR and AFM. FTIR spectroscopy revealed that all films have O-Sn-O and Sn-OH vibration bonds not changing with layer effect. AFM analysis indicates that all films are homogeneity and uniform. It can be seen that all films have needle shape structure in their surfaces. Uniformity and homogeneity of the films generally increased for increasing layers. The results found in present study showed that doubly doped SnO2 thin films is a good candidate for solar cells and other optoelectronic and technological applications.

Keywords: doubly doped, spin coating, FTIR analysis, AFM analysis

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Authors: Shenghong Huang, Weirong Wang, Xisheng Luo, Xinzhu Li, Xinwen Zhao

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Understanding of material mixing induced by Richtmyer-Meshkov instability (RMI) at extreme shock compressing conditions (high energy density environment: P >> 100GPa, T >> 10000k) is of great significance in engineering and science, such as inertial confinement fusion(ICF), supersonic combustion, etc. Turbulent mixing induced by RMI is a kind of complex fluid dynamics, which is closely related with hydrodynamic conditions, thermodynamic states, material physical properties such as compressibility, strength, surface tension and viscosity, etc. as well as initial perturbation on interface. For phenomena in ordinary thermodynamic conditions (low energy density environment), many investigations have been conducted and many progresses have been reported, while for mixing in extreme thermodynamic conditions, the evolution may be very different due to ionization as well as large difference of material physical properties, which is full of scientific problems and academic interests. In this investigation, the first principle based molecular dynamic method is applied to study metal Lithium and gas Hydrogen (Li-H2) interface mixing in micro/meso scale regime at different shock compressing loading speed ranging from 3 km/s to 30 km/s. It's found that, 1) Different from low-speed shock compressing cases, in high-speed shock compresing (>9km/s) cases, a strong acceleration of metal/gas interface after strong shock compression is observed numerically, leading to a strong phase inverse and spike growing with a relative larger linear rate. And more specially, the spike growing rate is observed to be increased with shock loading speed, presenting large discrepancy with available empirical RMI models; 2) Ionization is happened in shock font zone at high-speed loading cases(>9km/s). An additional local electric field induced by the inhomogeneous diffusion of electrons and nuclei after shock font is observed to occur near the metal/gas interface, leading to a large acceleration of nuclei in this zone; 3) In conclusion, the work of additional electric field contributes to a mechanism of RMI in micro/meso scale regime at extreme shock compressing conditions, i.e., a Rayleigh-Taylor instability(RTI) is induced by additional electric field during RMI mixing process and thus a larger linear growing rate of interface spike.

Keywords: ionization, micro/meso scale, material mixing, shock

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Authors: Erna Astuti, Supranto, Rochmadi, Agus Prasetya

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Biodiesel production from vegetable oil will produce glycerol as by-product about 10% of the biodiesel production. The amount of glycerol that was produced needed alternative way to handling immediately so as to not become the waste that polluted environment. One of the solutions was to process glycerol to polyglycidyl nitrate (PGN). PGN is synthesized from glycerol by three-step reactions i.e. nitration of glycerol, cyclization of 13- dinitroglycerine and polymerization of glycosyl nitrate. Optimum condition of nitration of glycerol with nitric acid has not been known. Thermodynamic feasibility should be done before run experiments in the laboratory. The aim of this study was to determine the parameters those affect nitration of glycerol and nitric acid and chose the operation condition. Many parameters were simulated to verify its possibility to experiment under conditions which would get the highest conversion of 1, 3-dinitroglycerine and which was the ideal condition to get it. The parameters that need to be studied to obtain the highest conversion of 1, 3-dinitroglycerine were mol ratio of nitric acid/glycerol, reaction temperature, mol ratio of glycerol/dichloromethane and pressure. The highest conversion was obtained in the range of mol ratio of nitric acid /glycerol between 2/1 – 5/1, reaction temperature of 5-25o C and pressure of 1 atm. The parameters that need to be studied further to obtain the highest conversion of 1.3 DNG are mol ratio of nitric acid/glycerol and reaction temperature.

Keywords: Nitration, glycerol, thermodynamic, optimum condition

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Authors: Rabah Bensaha, Badreeddine Toubal

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Un-doped TiO2, Co single doped TiO2 and (Cu-Co) co-doped TiO2 thin films have been growth on silicon substrates by the sol-gel dip coating technique. We mainly investigated both effects of the dopants and annealing temperature on the structural, optical and electrical properties of TiO2 films using X-ray diffraction (XRD), Raman and FTIR spectroscopy, Atomic force microscopy (AFM), Scanning electron microscopy (SEM), UV–Vis spectroscopy. The chemical compositions of Co-doped and (Cu-Co) co-doped TiO2 films were confirmed by XRD, Raman and FTIR studies. The average grain sizes of CoTiO3-TiO2 nanocomposites were increased with annealing temperature. AFM and SEM reveal a completely the various nanostructures of CoTiO3-TiO2 nanocomposites thin films. The films exhibit a high optical reflectance with a large band gap. The highest electrical conductivity was obtained for the (Cu-Co) co-doped TiO2 films. The polyhedral surface morphology might possibly improve the surface contact between particle sizes and then contribute to better electron mobility as well as conductivity. The obtained results suggest that the prepared TiO2 films can be used for optoelectronic applications.

Keywords: sol-gel, TiO2 thin films, CoTiO3-TiO2 nanocomposites films, Electrical conductivity

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Authors: Olumayede Emmanuel Gbenga, Adeniyi Azeez Adebayo

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Carbonyls are the first-generation products from tropospheric degradation reactions of volatile organic compounds (VOCs). This computational study examined the mechanism of removal of carbonyls from the atmosphere via hydroxyl radical. The kinetics of the reactions were computed from the activation energy (using enthalpy (ΔH**) and Gibbs free energy (ΔG**). The minimum energy path (MEP) analysis reveals that in all the molecules, the products have more stable energy than the reactants, which implies that the forward reaction is more thermodynamically favorable. The hydrogen abstraction of the aromatic aldehyde, especially without methyl substituents, is more kinetically favorable compared with the other aldehydes in the order of aromatic (without methyl or meta methyl) > alkene (short chain) > diene > long-chain aldehydes. The activation energy is much lower for the forward reaction than the backward, indicating that the forward reactions are more kinetically stable than their backward reaction. In terms of thermodynamic stability, the aromatic compounds are found to be less favorable in comparison to the aliphatic. The study concludes that the chemistry of the carbonyl bond of the aldehyde changed significantly from the reactants to the products.

Keywords: atmospheric carbonyls, oxidation, mechanism, kinetic, thermodynamic

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Authors: Onur Potok, Deniz Deger, Kemal Ulutas, Sahin Yakut, Deniz Bozoglu

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Thalium Selenide (TlSe) is used for optoelectronic devices, pressure sensitive detectors, and gamma-ray detectors. The TlSe samples were grown as large single crystals using the Stockbarger-Bridgman method. The thin films, in the form of Al/TlSe/Al, were deposited on the microscope slide in different thicknesses (300-3000 Å) using thermal evaporation technique at 10-5 Torr. The dielectric properties of (TlSe) thin films, capacitance (C) and dielectric loss factor (tanδ), were measured in a frequency range of 10-105 Hz, and temperatures between 213K and 393K via Broadband Dielectric Spectroscopy analyzer. The dielectric constant (ε’) and the dielectric loss (ε’’) of the thin films were derived from measured parameters (C and tanδ). These results showed that the dielectric properties of TlSe thin films are frequency and temperature dependent. The capacitance and the dielectric constant decrease with increasing frequency and decreasing temperature. The dielectric loss of TlSe thin films decreases with increasing frequency, on the other hand, they increase with increasing temperature and increasing thicknesses. There is two relaxation region in the investigated frequency and temperature interval. These regions can be called as low and high-frequency dispersion regions. Low-frequency dispersion region can be attributed to the polarization of the main part of the chain structure of TlSe while high-frequency dispersion region can be attributed to the polarization of side parts of the structure.

Keywords: thin films, thallium selenide, dielectric spectroscopy, binary compounds

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Authors: Ali Dinarveis

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This paper compares the energy and exergy efficiency of a vapour compression refrigeration system using refrigerants of different groups. In this study, five different refrigerants including R507A, R134a, R114, R22 and R717 have been studied. EES Program is used to solve the thermodynamic equations. The results of this analysis are shown graphically. Based on the results, energy and exergy efficiencies for R717 are higher than the other refrigerants. Also, the energy and exergy efficiencies will be decreased with increasing the condensing temperature and decreasing the evaporating temperature.

Keywords: Energy, Exergy, Refrigeration, thermodynamic, vapour

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Authors: Nour El Houda Bensiradj, Nafila Zouaghi, Taha Bensiradj

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The pollution of water resources is characterized by the presence of microorganisms, chemicals, or industrial waste. Generally, this waste generates effluents containing large quantities of heavy metals, making the water unsuitable for consumption and causing the death of aquatic life and associated biodiversity. Currently, it is very important to assess the impact of heavy metals in water pollution as well as the processes for treating and reducing them. Among the methods of water treatment and disinfection, we mention the complexation of metal ions using ligands which serve to precipitate and subsequently eliminate these ions. In this context, we are interested in the study of complexes containing heavy metals such as zinc, nickel, and cadmium, which are present in several industrial discharges and are discharged into water sources. We will use the ligands of triethanolamine (TEA) and nitrilotriacetic acid (NTA). The theoretical study is based on molecular modeling, using the density functional theory (DFT) implemented in the Gaussian 09 program. The geometric and energetic properties of the above complexes will be calculated. Spectral properties such as infrared, as well as reactivity descriptors, and thermodynamic properties such as enthalpy and free enthalpy will also be determined.

Keywords: heavy metals, NTA, TEA, DFT, IR, reactivity descriptors

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Authors: A. U. Moreh, M. Momoh, H. N. Yahya, B. Hamza, I. G. Saidu, S. Abdullahi

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This work studies the effect of thickness on structural and electrical properties of CuAlS2 thin films grown by two stage vacuum thermal evaporation technique. CuAlS2 thin films of thicknesses 50nm, 100nm and 200nm were deposited on suitably cleaned corning 7059 glass substrate at room temperature (RT). In the first stage Cu-Al precursors were grown at room temperature by thermal evaporation and in the second stage Cu-Al precursors were converted to CuAlS2 thin films by sulfurisation under sulfur atmosphere at the temperature of 673K. The structural properties of the films were examined by X-ray diffraction (XRD) technique while electrical properties of the specimens were studied using four point probe method. The XRD studies revealed that the films are of crystalline in nature having tetragonal structure. The variations of the micro-structural parameters, such as crystallite size (D), dislocation density ( ), and micro-strain ( ), with film thickness were investigated. The results showed that the crystallite sizes increase as the thickness of the film increases. The dislocation density and micro-strain decreases as the thickness increases. The resistivity (  ) of CuAlS2 film is found to decrease with increase in film thickness, which is related to the increase of carrier concentration with film thickness. Thus thicker films exhibit the lowest resistivity and high carrier concentration, implying these are the most conductive films. Low electrical resistivity and high carrier concentration are widely used as the essential components in various optoelectronic devices such as light-emitting diode and photovoltaic cells.

Keywords: CuAlS2, evaporation, sulfurisation, thickness, resistivity, crystalline

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Authors: Kausar Harun, Ahmad Azmin Mohamad

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Zinc oxide (ZnO) has been extensively used in optoelectronic devices, with recent interest as photoanode material in dye-sensitize solar cell. Numerous methods employed to experimentally synthesized ZnO, while some are theoretically-modeled. Both approaches provide information on ZnO properties, but theoretical calculation proved to be more accurate and timely effective. Thus, integration between these two methods is essential to intimately resemble the properties of synthesized ZnO. In this study, experimentally-grown ZnO nanoparticles were prepared by sol-gel storage method with zinc acetate dihydrate and methanol as precursor and solvent. A 1 M sodium hydroxide (NaOH) solution was used as stabilizer. The optimum time to produce ZnO nanoparticles were recorded as 12 hours. Phase and structural analysis showed that single phase ZnO produced with wurtzite hexagonal structure. Further work on quantitative analysis was done via Rietveld-refinement method to obtain structural and crystallite parameter such as lattice dimensions, space group, and atomic coordination. The lattice dimensions were a=b=3.2498Å and c=5.2068Å which were later used as main input in first-principles calculations. By applying density-functional theory (DFT) embedded in CASTEP computer code, the structure of synthesized ZnO was built and optimized using several exchange-correlation functionals. The generalized-gradient approximation functional with Perdew-Burke-Ernzerhof and Hubbard U corrections (GGA-PBE+U) showed the structure with lowest energy and lattice deviations. In this study, emphasize also given to the modification of valence electron energy level to overcome the underestimation in DFT calculation. Both Zn and O valance energy were fixed at Ud=8.3 eV and Up=7.3 eV, respectively. Hence, the following electronic and optical properties of synthesized ZnO were calculated based on GGA-PBE+U functional within ultrasoft-pseudopotential method. In conclusion, the incorporation of Rietveld analysis into first-principles calculation was valid as the resulting properties were comparable with those reported in literature. The time taken to evaluate certain properties via physical testing was then eliminated as the simulation could be done through computational method.

Keywords: density functional theory, first-principles, Rietveld-refinement, ZnO nanoparticles

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Authors: Bandar Ali Al-Asbahi, Mohammad Hafizuddin Haji Jumali

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Forster energy transfer between poly (9,9'-di-n-octylfluorenyl-2,7-diyl) (PFO)/TiO2 nanoparticles (NPs) as a donor and Fluorol 7GA as an acceptor has been studied. The energy transfer parameters were calculated by using mathematical models. The dominant mechanism responsible for the energy transfer between the donor and acceptor molecules was Forster-type, as evidenced by large values of quenching rate constant, energy transfer rate constant and critical distance of energy transfer. Moreover, these composites which were used as an emissive layer in organic light emitting diodes, were investigated in terms of current density–voltage and electroluminescence spectra.

Keywords: energy transfer parameters, forster-type, electroluminescence, organic light emitting diodes

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Authors: Demet Tatar, Bahattin Düzgün

Abstract:

In this study, we have newly developed titanium-tin oxide (TiSnO) thin films as the transparent conducting oxides materials by the spray pyrolysis technique. Tin oxide thin films doped with different Ti content were successfully grown by spray pyrolysis and they were characterized as a function of Ti content. The effect of Ti contents on the crystalline structure and optical properties of the as-deposited SnO2:Ti films was systematically investigated by X-ray diffraction (XRD), scanning electronic microscopy (SEM), atomic force microscopy (AFM), UV-vis spectrometer and photoluminecenc spectrophotometer. The X-ray diffraction patterns taken at room temperature showed that the films are polycrystalline. The preferred directions of crystal growth appeared in the difractogram of SnO2: Ti (TiTO) films were correspond to the reflections from the (110), (200), (211) and (301) planes. The grain size varies from 21.8 to 27.8 nm for (110) preferred plane. SEM and AFM study reveals the surface of TiTO to be made of nanocrystalline particles. The highest visible transmittance (570 nm) of the deposited films is 80 % for 20 wt % titanium doped tin oxide films. The obtained results revealed that the structures and optical properties of the films were greatly affected by doping levels. These films are useful as conducting layers in electro chromic and photovoltaic devices.

Keywords: transparent conducting oxide, gas sensors, SnO2, Ti, optoelectronic, spray pyrolysis

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Authors: My Ali El Khakani

Abstract:

Single-wall Carbon nanotubes (SWCNTs) possess an unprecedented combination of unique properties that make them highly promising for suitable for a new generation of photovoltaic (PV) devices. Prior to discussing the integration of SWCNTs films into effective PV devices, we will briefly highlight our work on the synthesis of SWCNTs by means of the KrF pulsed laser deposition technique, their purification and transfer onto n-silicon substrates to form p-n junctions. Some of the structural and optoelectronic properties of SWCNTs relevant to PV applications will be emphasized. By varying the SWCNTs film density (µg/cm2), we were able to point out the existence of an optimum value that yields the highest photoconversion efficiency (PCE) of ~10%. Further control of the doping of the p-SWCNTs films, through their exposure to nitric acid vapors, along with the insertion of an optimized hole-extraction-layer in the p-SWCNTs/n-Si hybrid devices permitted to achieve a PCE value as high as 14.2%. Such a high PCE value demonstrates the full potential of these p-SWCNTs/n-Si devices for sunlight photoconversion. On the other hand, by examining both the optical transmission and electrical conductance of the SWCNTs’ films, we established a figure of merit (FOM) that was shown to correlate well with the PCE performance. Such a direct relationship between the FOM and the PCE can be used as a guide for further PCE enhancement of these novel p-SWCNTs/n-Si PV devices.

Keywords: carbon nanotubes (CNTs), CNTs-silicon hybrid devices, photoconversion, photovoltaic devices, pulsed laser deposition

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Authors: B. K. Gill, Himani Sharma, V. K. Rattan

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Experimental data of refractive index, excess molar volume and viscosity of binary mixture of morpholine with cumene over the whole composition range at 298.15 K, 303.15 K, 308.15 K and normal atmospheric pressure have been measured. The experimental data were used to compute the density, deviation in molar refraction, deviation in viscosity and excess Gibbs free energy of activation as a function of composition. The experimental viscosity data have been correlated with empirical equations like Grunberg- Nissan, Herric correlation and three body McAllister’s equation. The excess thermodynamic properties were fitted to Redlich-Kister polynomial equation. The variation of these properties with composition and temperature of the binary mixtures are discussed in terms of intermolecular interactions.

Keywords: cumene, excess Gibbs free energy, excess molar volume, morpholine

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Authors: Subhayan Maity

Abstract:

Complete scenario of cosmic evolution from emergent phase to late time acceleration (i.e. non-singular ever expanding Universe) is a popular preference in the recent cosmology. Yet one can’t exclude the idea that other type of evolution pattern of the Universe may also be possible. Especially, the bouncing scenario is becoming a matter of interest now a days. The present work is an exhibition of such a different pattern of cosmic evolution where the evolution of Universe has been shown as a cyclic thermodynamic process. Under diffusion mechanism (non-equilibrium thermodynamic process), the cosmic evolution has been modelled as [ emergent - accelerated expansion - decelerated expansion - decelerated contraction - accelerated contraction - emergent] .

Keywords: non-equilibrium thermodynamics, non singular evolution of universe, cyclic evolution, diffusive fluid

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Authors: Frea Van Steenweghen, Lander Hollevoet, Johan A. Martens

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Compared to other hydrogen (H₂) carriers, ammonia (NH₃) is one of the most promising carriers as it contains 17.6 wt% hydrogen. It is easily liquefied at ≈ 9–10 bar pressure at ambient temperature. More importantly, NH₃ is a carbon-free hydrogen carrier with no CO₂ emission at final decomposition. Ammonia has a well-defined regulatory framework and a good track record regarding safety concerns. Furthermore, the industry already has an existing transport infrastructure consisting of pipelines, tank trucks and shipping technology, as ammonia has been manufactured and distributed around the world for over a century. While NH₃ synthesis and transportation technological solutions are at hand, a missing link in the hydrogen delivery scheme from ammonia is an energy-lean and efficient technology for cracking ammonia into H₂ and N₂. The most explored option for ammonia decomposition is thermo-catalytic cracking which is, by itself, the most energy-efficient approach compared to other technologies, such as plasma and electrolysis, as it is the most energy-lean and robust option. The decomposition reaction is favoured only at high temperatures (> 300°C) and low pressures (1 bar) as the thermocatalytic ammonia cracking process is faced with thermodynamic limitations. At 350°C, the thermodynamic equilibrium at 1 bar pressure limits the conversion to 99%. Gaining additional conversion up to e.g. 99.9% necessitates heating to ca. 530°C. However, reaching thermodynamic equilibrium is infeasible as a sufficient driving force is needed, requiring even higher temperatures. Limiting the conversion below the equilibrium composition is a more economical option. Thermocatalytic ammonia cracking is documented in scientific literature. Among the investigated metal catalysts (Ru, Co, Ni, Fe, …), ruthenium is known to be most active for ammonia decomposition with an onset of cracking activity around 350°C. For establishing > 99% conversion reaction, temperatures close to 600°C are required. Such high temperatures are likely to reduce the round-trip efficiency but also the catalyst lifetime because of the sintering of the supported metal phase. In this research, the first focus was on catalyst bed design, avoiding diffusion limitation. Experiments in our packed bed tubular reactor set-up showed that extragranular diffusion limitations occur at low concentrations of NH₃ when reaching high conversion, a phenomenon often overlooked in experimental work. A second focus was thermocatalyst development for ammonia cracking, avoiding the use of noble metals. To this aim, candidate metals and mixtures were deposited on a range of supports. Sintering resistance at high temperatures and the basicity of the support were found to be crucial catalyst properties. The catalytic activity was promoted by adding alkaline and alkaline earth metals. A third focus was studying the optimum process configuration by process simulations. A trade-off between conversion and favorable operational conditions (i.e. low pressure and high temperature) may lead to different process configurations, each with its own pros and cons. For example, high-pressure cracking would eliminate the need for post-compression but is detrimental for the thermodynamic equilibrium, leading to an optimum in cracking pressure in terms of energy cost.

Keywords: ammonia cracking, catalyst research, kinetics, process simulation, thermodynamic equilibrium

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Authors: Maria Bercea, Bernhard A. Wolf

Abstract:

The thermodynamic behavior for solutions of poly (methyl methacrylate-ran-t-butyl methacrylate) of variable composition as compared with the corresponding homopolymers was investigated by light scattering measurements carried out for dilute solutions and vapor pressure measurements of concentrated solutions. The complex dependencies of the Flory Huggins interaction parameter on concentration and copolymer composition in solvents of different polarity (toluene and chloroform) can be understood by taking into account the ability of the polymers to rearrange in a response to changes in their molecular surrounding. A recent unified thermodynamic approach was used for modeling the experimental data, being able to describe the behavior of the different solutions by means of two adjustable parameters, one representing the effective number of solvent segments and another one accounting for the interactions between the components. Thus, it was investigated how the solvent quality changes with the composition of the copolymers through the Gibbs energy of mixing as a function of polymer concentration. The largest reduction of the Gibbs energy at a given composition of the system was observed for the best solvent. The present investigation proves that the new unified thermodynamic approach is a general concept applicable to homo- and copolymers, independent of the chain conformation or shape, molecular and chemical architecture of the components and of other dissimilarities, such as electrical charges.

Keywords: random copolymers, Flory Huggins interaction parameter, Gibbs energy of mixing, chemical architecture

Procedia PDF Downloads 280