Search results for: interatomic potential thermodynamic properties

Authors: Salim Hiziroglu

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Rice straw, jute, coconut fiber, oil palm, bagasse and bamboo are some of agricultural resources that can be used to produce different types of value-added composite panels including particleboard and medium density fiberboard (MDF). Invasive species such as Eastern red cedar in South Western states in the USA would also be considered as viable raw material to manufacture above products. The main objective of this study was to investigate both physical and mechanical properties of both structural and non-structural panels manufactured from underutilized and agricultural species. Eastern red cedar, bamboo and rice straw were used to manufacture experimental panels. Properties of such samples including bending, internal bond strength, thickness swelling, density profiles and surface roughness were evaluated. Panels made 100% bamboo had the best properties among the other samples. Having rice straw in particleboard and medium density fiberboard panels reduced overall properties of the samples. Manufacturing interior sandwich type of panels having fibers on the face layers while particle of the same type of materials in the core improved their surface quality. Based on the findings of this work such species could have potential to be used as raw material to manufacture value-added panels with accepted properties.

Keywords: composite panels, wood and non-wood fibers, mechanical properties, bamboo

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Authors: Djeukeu Asongni William, Leng Marlyse, Gouado Inocent

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Background: Process for obtaining D. schimperiana chips involves a long period of cooking followed by drying of obtained products in the sun. Such a process could induce the modification of the functional properties of the chips, thus reducing the technological uses of these products. This study was conducted with a view to assessing the impact of this process on the chips of D. schimperiana. Methods: The chips used were purchased in Baham, Bamendjou and Bagangté markets during the month of February 2013. A representative sample of each market chips was formed by mixing the chips of several sellers. The control sample consisted of fresh yams that have been sliced to the average size of local chips then dried in the oven at 45 ° C for 36 h. On each sample was performed the analysis of the physico-chemical properties (carbohydrates, lipids, proteins, iron , phosphorus, reducing sugars, ash and total starch) and gelling properties both with and without inhibitor alpha-amylases (0.018 and 0.146 mol / l). Results: Results show that the levels of ash 2.99 g / 100gms, iron 1.01 g / 100gms and phosphorus 532.06 mg / 100gms fresh sample were significantly higher than those of the products obtained in the traditional process. The functional properties of the chips obtained from different methods shows that the peak viscosity of the fresh sample is larger than the other samples with or without inhibitor. In addition, the fresh sample has the lowest breakdown under the same conditions. Conclusion: These results show that traditional process reduces technological potential of chips, thus limiting the value of D. schimperiana.

Keywords: Dioscorea schimperiana, chips, functional properties, technological properties, valorization

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Authors: Morteza Keshavarz

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In this work, using density functional theory (DFT) thermodynamic stability and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized zigzag (8,0) CNT, armchair (4,4) CNT and nanocone complexes in water, for two attachment namely the sidewall and tip, is considered. Calculation of the total electronic energy (Et) and binding energy (Eb) of all complexes indicates that the most thermodynamic stability belongs to the sidewall-attachment of cyclophosphamide into functional nanocone. On the other hand, results from chemical hardness show that drug-functionalized zigzag (8,0) and armchair (4,4) complexes in the tip-attachment configuration possess the smallest and greatest chemical hardness, respectively. By computing the solvation energy, it is found that the solution of the drug and all complexes are spontaneous in water. Furthermore, chirality, type of nanovector (nanotube or nanocone), or attachment configuration have no effects on solvation energy of complexes.

Keywords: carbon nanotube, drug delivery, cyclophosphamide drug, density functional theory (DFT)

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Authors: Gyula I. Tóth, Shaho Abdalla

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Even though numerical simulations indeed have a significant precursory/supportive role in exploring the disordered phase displaying no long-range order in pattern formation models, studying the stability properties of this phase and determining the order of the ordered-disordered phase transition in these models necessitate an analytical description of the disordered phase. First, we will present the results of a comprehensive statistical analysis of a large number (1,000-10,000) of numerical simulations in the Swift-Hohenberg model, where the bulk disordered (or amorphous) phase is stable. We will show that the average free energy density (over configurations) converges, while the variance of the energy density vanishes with increasing system size in numerical simulations, which suggest that the disordered phase is a thermodynamic phase (i.e., its properties are independent of the configuration in the macroscopic limit). Furthermore, the structural analysis of this phase in the Fourier space suggests that the phase can be modeled by a colored isotropic Gaussian noise, where any instant of the noise describes a possible configuration. Based on these results, we developed the general mathematical framework of finding a pool of solutions to partial differential equations in the sense of continuous probability measure, which we will present briefly. Applying the general idea to the Swift-Hohenberg model we show, that the amorphous phase can be found, and its properties can be determined analytically. As the general mathematical framework is not restricted to continuum theories, we hope that the proposed methodology will open a new chapter in studying disordered phases.

Keywords: fundamental theory, mathematical physics, continuum models, analytical description

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Authors: Souhila Bendenia, Chahrazed Bendenia, Hanaa Merad-Dib, Sarra Merabet, Samia Moulebhar, Sid Ahmed Khantar

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Today, environmental pollution is a major concernworldwide, threateninghumanhealth. Various techniques have been used, includingdegradation, filtration, advancedoxidationprocesses, ion exchange, membrane processes, and adsorption. The latter is one of the mostsuitablemethods, usinghighly efficient materials. In this study, NaX zeolite was modified with Cu or Ni at various rates. Following ion exchange, the samples were characterized by XRD, BET and SEM/EDX. After characterization, the exchanged zeolites were used for adsorption of various pollutants as CO2. Different thermodynamic parameters were studied such as Qst. XRD results show that the most intense peaks characteristic of 13X persist after the exchange reaction for all samples. The SEM images of our samples have uniform and regular crystal shapes. The results show that ion exhange with Cu or Ni affect the textural properties of X zeolites and prove that the exchange zeolites can be used as an adsorbent for depollution.

Keywords: X zeolites (NaX), ion exchange, characterization, adsorption

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Authors: Arber Sejdiji, Jan Schmitz-Huebsch, Christian Mittelstedt

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Due to its use in a broad range of temperatures, the prediction of elastic properties of fiber composite materials under thermal load is significant. Especially the transversal stiffness dominates the potential of use for fiber-reinforced composites (FRC). A numerical study on the influence of thermal stress on transversal stiffness of fiber-reinforced composites is presented. In the numerical study, a representative volume element (RVE) is used to estimate the elastic properties of a unidirectional ply with finite element method (FEM). For the investigation, periodic boundary conditions are applied to the RVE. Firstly, the elastic properties under pure mechanical load are derived numerically and compared to results, which are obtained by analytical methods. Thereupon thermo-mechanical load is implemented into the model to investigate the influence of temperature change with low temperature as a key aspect. Regarding low temperatures, the transversal stiffness increases intensely, especially when thermal stress is dominant over mechanical stress. This paper outlines the employed numerical methods as well as the derived results.

Keywords: elastic properties, micromechanics, thermal stress, representative volume element

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Authors: Sanaa Ragaee, Paragyani Bora, Wee Teng Tan, Xin Hu

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Goji berry (Lycium barbarum) is a member of the family Solanaceae which is grown widely in China, Tibet, and other parts of Asia. Its fruits are 1–2 cm-long, bright orange-red ellipsoid berries and it has a long tradition as a food and medicinal plant. Goji berries are believed to boost immune system properties. The berries are considered an excellent source of macronutrients, micronutrients, vitamins, minerals and several bioactive components. Studies have shown effects of goji fruit on aging, neuroprotection, general well-being, fatigue/endurance, metabolism/energy expenditure, glucose control in diabetics and glaucoma, antioxidant properties, immunomodulation and anti-tumor activity. Goji berries are being used to prepare Goji beverage, and the remaining solid material is considered as by-product. The by-product is currently unused and disposed as waste despite its potential as a value-added food ingredient. Therefore, this study is intended to evaluate nutritional properties of Goji by-product and its potential applications in the baking industry. The Goji by-product was freeze dried and ground to pass through 1 mm screen prior to evaluation and food use. The Goji by-product was found to be a rich source of fiber (54%) and free phenolic components (1,307 µg/g), protein (13.6%), ash (3.3%) and fat (10%). Incorporation of the Goji by-product in muffins and cookies at various levels (10-40%) significantly improved the nutritional quality of the baked products. The baked products were generally accepted and highly rated by panelists at 20% replacement level. The results indicate the potential of Goji by-product as a value-added ingredient in particular as a source of dietary fiber and protein.

Keywords: Goji, by-product, phenolics, fibers, baked products

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Authors: J. A. Louw Coetzee, Josua P. Meyer

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The thermodynamic properties of different refrigerants in combination with the variation in geometrical properties (hydraulic diameter, aspect ratio, and inclination angle) of a rectangular microchannel determine the two-phase frictional pressure gradient. The effect of aspect ratio on frictional pressure drop had not been investigated enough during adiabatic two-phase flow and condensation in rectangular microchannels. This experimental study was concerned with measurement of the frictional pressure gradient in a rectangular microchannel, with hydraulic diameter of 900 μm. The aspect ratio of this microchannel was varied over a range that stretched from 0.3 to 3 in order to capture the effect of aspect ratio variation. A commonly used refrigerant, R134a, was used in the tests that spanned over a mass flux range of 100 to 1000 kg m-2 s-1 as well as the whole vapour quality range. This study formed part of a refrigerant condensation experiment and was therefore conducted at a saturation temperature of 40 °C. The study found that there was little influence of the aspect ratio on the frictional pressure drop at the test conditions. The data was compared to some of the well known micro- and macro-channel two-phase pressure drop correlations. Most of the separated flow correlations predicted the pressure drop data well at mass fluxes larger than 400 kg m-2 s-1 and vapour qualities above 0.2.

Keywords: aspect ratio, microchannel, two-phase, pressure gradient

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Authors: Roland Tolulope Loto, Cleophas Akintoye Loto, Abimbola Patricia Popoola

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The inhibiting action of 2-dimethylamine on the electrochemical behaviour of austenitic stainless steel (type 304) in dilute hydrochloric was evaluated through weight-loss method, open circuit potential measurement and potentiodynamic polarization tests at specific concentrations of the organic compound. Results obtained reveal that the compound performed effectively giving a maximum inhibition efficiency of 79% at 12.5% concentration from weight loss analysis and 80.9% at 12.5% concentration from polarization tests. The average corrosion potential of -321 mV was obtained the same concentration from other tests which is well within passivation potentials on the steel thus, providing good protection against corrosion in the acid solutions. 2-dimethylamine acted through physiochemical interaction at the steel/solution interface from thermodynamic calculations and obeyed the Langmuir adsorption isotherm. The values of the inhibition efficiency determined from the three methods are in reasonably good agreement. Polarization studies showed that the compounds behaved as cathodic type inhibitor.

Keywords: corrosion, 2-dimethylamine, inhibition, adsorption, hydrochloric acid, steel

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Authors: B. Hammouti, H. Oudda, A. Benabdellah, A. Benayada, A. Aouniti

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Corrosion behaviour of carbon steel was studied in various concentrated HClO4 solutions. To explain the acid attack in relation of H+ activity, new sensor was realised: two carbon paste electrodes (CPE) were constructed by incorporating ferrocene (Fc) and orthoquinone into the carbon paste matrix and crossed by weak current to stabilize potential difference. The potentiometric method at imposed weak current between these two electrodes permits the in situ determination of both concentration and acidity level of various concentrated HClO4 solutions. The different factors affecting the potential at imposed current as current intensity, temperature and H+ ion concentration are studied. The potentials measured between ferrocene and chloranil electrodes are directly linked to the acid concentration. The acidity Ri(H) function defined represents the determination of the H+ activity and constitutes the extend of pH is concentrated acid solutions. Ri(H) has been determined and compared to Strehlow Ro(H), Janata HGF and Hammett Ho functions. The collected data permit to give a scale of strength of mineral concentrated acids at a given concentration. Ri(H) is numerically equal to the thermodynamic Ro(H), but deviated from Hammett functions based on indicator determination. The CPE electrode with inserted ferrocene in presence of ferricinium (Fc+) ion in concentrated HClO4 at various concentrations is realized without junction potential and may plays the role of a practical reference electrode (FRE) in concentrated acids. Fc+ was easily prepared in biphasic medium HClO4-acid by the quantitative oxidation of ferrocene by the ortho-chloranil (oQ). Potential of FRE is stable with time. The variation of equilibrium potential of the interface Fc/ Fc+ at various concentrations of Fc+ (10-4 - 2 10-2 M) obeyed to the Nernst equation with a slope 0.059 Volt per decade. Corrosion rates obtained by weight loss and electrochemical techniques were then easily linked to acidity level.

Keywords: ferrocene, strehlow, concentrated acid, corrosion, Generalised pH, sensor carbon paste electrode

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Authors: Misbah Khan, Jian Wen, Muhammad Asif Shakoori

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The Organic Rankine Cycle (ORC) plays an important role in converting low-temperature heat sources into electrical power by using refrigerants as working fluids. The thermophysical properties of working fluids are essential for designing ORC. HFO-1336mzz(Z) (cis-1,1,1,4,4,4-hexafluoro-2-butene) considered as working fluid and have almost 99% low GWP and relatively same thermophysical properties used as a replacement of HFC-245fa (1,1,1,3,3-pentafluoro-propane). The environmental, safety, healthy and thermophysical properties of HFO-1336mzz(Z) are needed to use it in a practical system. In this paper, Molecular dynamics simulations were used to investigate the Homogeneous condensation, thermophysical and structural properties of HFO-1336mzz(Z) and HFC-245fa. The effect of various temperatures and pressures on thermophysical properties and condensation was extensively investigated. The liquid densities and isobaric heat capacities of this refrigerant was simulated at 273.15K to 353.15K temperatures and pressure0.5-4.0MPa. The simulation outcomes were compared with experimental data to validate our simulation method. The mean square displacement for different temperatures was investigated for dynamical analysis. The variations in potential energies and condensation rate were simulated to get insight into the condensation process. The radial distribution function was simulated at the micro level for structural analysis and revealed that the phase transition of HFO-1336mzz(Z) did not affect the intramolecular structure.

Keywords: homogenous condensation, refrigerants, molecular dynamics simulations, organic rankine cycle

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Authors: Samira Berenji Ardestani, Hamid Reza Akhavan

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Gamma irradiation greatly reduces the potential microbiological risk of fresh fruits, resulting in improved microbial safety as well as extending their shelf life. The effects of 0.5-2 kGy gamma doses on some physicochemical, microbial and sensory properties of fresh barberry fruits (Berberis vulgaris) during refrigerated storage for 40 days were evaluated. The total anthocyanin and total phenolic contents of barberry fruits decreased in a dose-dependent manner immediately after irradiation and after subsequent storage. In general, it is recommended that, according to the effect of gamma radiation on physicochemical, microbial and sensorial characteristics, doses of 1.25-2 kGy could be used.

Keywords: antioxidant property, barberry fruit, chemical properties, gamma irradiation

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Authors: Claudia Matassa, Matthias Hohne, Dominic Ormerod, Yamini Satyawali

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Chiral amines integrate the backbone of several active pharmaceutical ingredients (APIs) used in modern medicine for the treatment of a vast range of diseases. Despite the demand, their synthesis remains challenging. Besides a range of chemicals and enzymatical methods, chiral amine synthesis using transaminases (EC 2.6.1.W) represents a useful alternative to access this important class of compounds. Even though transaminases exhibit excellent stereo and regioselectivity and the potential for high yield, the reaction suffers from a number of challenges, including the thermodynamic equilibrium, product inhibition, and low substrate solubility. In this work, we demonstrate a membrane assisted strategy for addressing these challenges. It involves the use of high molecular weight (HMW) amine donors for the transaminase-catalyzed synthesis of 4-phenyl-2-butylamine in both aqueous and organic solvent media. In contrast to common amine donors such as alanine or isopropylamine, these large molecules, provided in excess for thermodynamic equilibrium shifting, are easily retained by commercial nanofiltration membranes; thus a selective permeation of the desired smaller product amine is possible. The enzymatic transamination in aqueous media, combined with selective product removal shifted the equilibrium enhancing substrate conversion by an additional 25% compared to the control reaction. Along with very efficient amine product removal, there was undesirable loss of ketone substrate and low product concentration was achieved. The system was therefore further improved by performing the reaction in organic solvent (n-heptane). Coupling the reaction system with membrane-assisted product removal resulted in a highly concentrated and relatively pure ( > 97%) product solution. Moreover, a product yield of 60% was reached, compared to 15% without product removal.

Keywords: amine donor, chiral amines, in situ product removal, transamination

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Authors: Jung-Ho Moon, Tae Kwon Ha

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Abstract—High temperature deformation behavior of cast Fe-20Cr-5Al alloy has been investigated in this study by performing tensile and compression tests at temperatures from 1100 to 1200oC. Rectangular ingots of which the dimensions were 300×300×100 in millimeter were cast using vacuum induction melting. Phase equilibrium was calculated using the FactSage®, thermodynamic software and database. Tensile strength of cast Fe-20Cr-5Al alloy was 4 MPa at 1200oC. With temperature decreased, tensile strength increased rapidly and reached up to 13 MPa at 1100oC. Elongation also increased from 18 to 80% with temperature decreased from 1200oC to 1100oC. Microstructure observation revealed that M23C6 carbide was precipitated along the grain boundary and within the matrix.

Keywords: 20 Cr-5Al ferritic stainless, high temperature deformation, aging treatment, microstructure, mechanical properties

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Authors: Vahid Ramezankhani, Keith J. Stevenson, Stanislav. S. Fedotov

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Lithium-ion batteries (LIBs) play a pivotal role in achieving the key objective “zero-carbon emission” as countries agreed to reach a 1.5ᵒC global warming target according to the Paris agreement. Nowadays, due to the tremendous mobile and stationary consumption of small/large-format LIBs, the demand and consequently the price for such energy storage devices have been raised. The aforementioned challenges originate from the shrinkage of the major applied critical materials in these batteries, such as cobalt (Co), nickel (Ni), Lithium (Li), graphite (G), and manganese (Mn). Therefore, it is imperative to consider alternative elements to address issues corresponding to the limitation of resources around the globe. Potassium (K) is considered an effective alternative to Li since K is a more abundant element, has a higher operating potential, a faster diffusion rate, and the lowest stokes radius in comparison to the closest neighbors in the periodic table (Li and Na). Among all reported materials for metal-ion batteries, some of them possess the general formula AMXO4L [A = Li, Na, K; M = Fe, Ti, V; X = P, S, Si; L= O, F, OH] is of potential to be applied both as anode and cathode and enable researchers to investigate them in the full symmetric battery format. KTiPO4F (KTP structural material) has been previously reported by our group as a promising cathode with decent electronic properties. Herein, we report a synthesis, crystal structure characterization, morphology, as well as K-ion storage properties of KTiPO4F. Our investigation reveals that KTiPO4F delivers discharge capacity > 150 mAh/g at 26.6 mA/g (C/5 current rate) in the potential window of 0.001-3 V. Surprisingly, the cycling performance of C-KTiPO4F//K cell is stable for 1000 cycles at 130 mA/g (C current rate), presenting capacity > 130 mAh/g. More interestingly, we achieved to assemble full symmetric batteries where carbon-coated KTiPO4F serves as both negative and positive electrodes, delivering >70 mAh/g in the potential range of 0.001-4.2V.

Keywords: anode material, potassium battery, chemical characterization, electrochemical properties

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Authors: P. Rutkowski, G. Górny, L. Stobierski, D. Zientara, W. Piekarczyk, K. Tran

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The polycrystalline dense alumina shows thermal conductivity about 30 W/mK and very high electrical resistivity. These last two properties can be modified by introducing commercial relatively cheap graphene nanoparticles which, as two-dimensional flakes show very high thermal and electrical properties. The aim of this work is to show that it is possible to manufacture the anisotropic alumina-graphene material with directed multilayer graphene particles. Such materials can show the anisotropic properties mentioned before.

Keywords: alumina, composite, hot-pressed, graphene, properties

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Authors: Drissi Mokhtaria, Chouaih Abdelkader, Fodil Hamzaoui

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Our work is about a comparison of experimental and theoretical results of the electron charge density distribution and the electrostatic potential around the M-Nitrophenol Molecule (m-NPH) kwon for its interesting physical characteristics. The molecular experimental results have been obtained from a high-resolution X-ray diffraction study. Theoretical investigations were performed under the Gaussian program using the Density Functional Theory at B3LYP level of theory at 6-31G*. The multipolar model of Hansen and Coppens was used for the experimental electron charge density distribution around the molecule, while we used the DFT methods for the theoretical calculations. The electron charge density obtained in both methods allowed us to find out the different molecular properties such us the electrostatic potential and the dipole moment which were finally subject to a comparison leading to an outcome of a good matching results obtained in both methods.

Keywords: electron charge density, m-nitrophenol, nonlinear optical compound, electrostatic potential, optimized geometric

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Authors: O. Benturki, A. Benturki

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Activated carbon was prepared from Jujube seeds by chemical activation with potassium hydroxide (KOH), followed by pyrolysis at 800°C. Batch studies were conducted for kinetic, thermodynamic and equilibrium studies on the adsorption of phenol (P) and 2-4 dichlorophenol (2-4 DCP) from aqueous solution, than the adsorption capacities followed the order of 2-4 dichlorophenol > phenol. The operating variables studied were initial phenols concentration, contact time, temperature and solution pH. Results show that the pH value of 7 is favorable for the adsorption of phenols. The sorption data have been analyzed using Langmuir and Freundlich isotherms. The isotherm data followed Langmuir Model. The adsorption processes conformed to the pseudo-second-order rate kinetics. Thermodynamic parameters such as enthalpy, entropy and Gibb’s free energy changes were also calculated and it was found that the sorption of phenols by Jujuba seeds activated carbon was a spontaneous process The maximum adsorption efficiency of phenol and 2-4 dichlorophenol was 142.85 mg.g−1 and 250 mg.g−1, respectively.

Keywords: activated carbon, adsorption, isotherms, Jujuba seeds, phenols, langmuir

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Authors: Mohammad Anvari, Helen S. Joyner (Melito)

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Camelina sativa (L.) Crantz is an oilseed crop currently used for the production of biofuels. However, the low price of diesel and gasoline has made camelina an unprofitable crop for farmers, leading to declining camelina production in the US. Hence, the ability to utilize camelina byproduct (defatted meal) after oil extraction would be a pivotal factor for promoting the economic value of the plant. Camelina defatted meal is rich in proteins and polysaccharides. The great diversity in the polysaccharide structural features provides a unique opportunity for use in food formulations as thickeners, gelling agents, emulsifiers, and stabilizers. There is currently a great degree of interest in the study of novel plant polysaccharides, as they can be derived from readily accessible sources and have potential application in a wide range of food formulations. However, there are no published studies on the polysaccharide extracted from camelina meal, and its potential industrial applications remain largely underexploited. Rheological properties are a key functional feature of polysaccharides and are highly dependent on the material composition and molecular structure. Therefore, the objective of this study was to evaluate the rheological properties of the polysaccharide extracted from camelina meal at different conditions to obtain insight on the molecular characteristics of the polysaccharide. Flow and dynamic mechanical behaviors were determined under different temperatures (5-50°C) and concentrations (1-6% w/v). Additionally, the zeta potential of the polysaccharide dispersion was measured at different pHs (2-11) and a biopolymer concentration of 0.05% (w/v). Shear rate sweep data revealed that the camelina polysaccharide displayed shear thinning (pseudoplastic) behavior, which is typical of polymer systems. The polysaccharide dispersion (1% w/v) showed no significant changes in viscosity with temperature, which makes it a promising ingredient in products requiring texture stability over a range of temperatures. However, the viscosity increased significantly with increased concentration, indicating that camelina polysaccharide can be used in food products at different concentrations to produce a range of textures. Dynamic mechanical spectra showed similar trends. The temperature had little effect on viscoelastic moduli. However, moduli were strongly affected by concentration: samples exhibited concentrated solution behavior at low concentrations (1-2% w/v) and weak gel behavior at higher concentrations (4-6% w/v). These rheological properties can be used for designing and modeling of liquid and semisolid products. Zeta potential affects the intensity of molecular interactions and molecular conformation and can alter solubility, stability, and eventually, the functionality of the materials as their environment changes. In this study, the zeta potential value significantly decreased from 0.0 to -62.5 as pH increased from 2 to 11, indicating that pH may affect the functional properties of the polysaccharide. The results obtained in the current study showed that camelina polysaccharide has significant potential for application in various food systems and can be introduced as a novel anionic thickening agent with unique properties.

Keywords: Camelina meal, polysaccharide, rheology, zeta potential

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Authors: Radhapiyari Laishram, Chongtham Jiten, K. Chandramani Singh

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During the last decade, there has been a significant growth in developing lead-free piezoelectric ceramics which have the potential to replace the currently dominant but highly superior lead-based piezoelectric materials such as PZT. Among the lead-free piezoelectrics, (K0.5Na0.5)NbO3 - based piezoceramics are promising candidates due to their superior piezoelectric properties and high Curie temperatures. In this work, (K0.5Na0.5)(Nb1-xVx)O3 powders with x varying the range 0 to 0.05 were synthesized from the raw materials K2CO3, Na2CO3, Nb2O5, and V2O5. These powders were ball milled with high-energy Retsch PM 100 ball mill using isopropanol as the medium at the speed of 200rpm for a duration of 8h. The milled powders were sintered at 1080oC for 1h. The crystalline phase of all the calcined powders and corresponding ceramics prepared was found to be perovskite with orthorhombic symmetry. The ceramic with V5+ content of x=0.03 exhibits the maximum values in density of 4.292 g/cc, room temperature dielectric constant (εr) of 432, and piezoelectric charge constant (d33) of 93pC/N. For this sample, the dielectric tan δ loss remains relatively low over a wide temperature range. The temperature dependence of P-E hysteresis loops has been investigated for the ceramic composition with x = 0.03.

Keywords: dielectric properties, ferroelectric properties, perovskie, piezoelectric properties

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Authors: Szymon Kuczynski

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Poland is characterized by the presence of numerous sedimentary basins and hydrocarbon provinces. Since 2006 exploration for hydrocarbons in Poland become gradually more focus on new unconventional targets, particularly on the shale gas potential of the Upper Ordovician and Lower Silurian in the Baltic-Podlasie-Lublin Basin. The first forecast prepared by US Energy Information Administration in 2011 indicated to 5.3 Tcm of natural gas. In 2012, Polish Geological Institute presented its own forecast which estimated maximum reserves on 1.92 Tcm. The difference in the estimates was caused by problems with calculations of the initial amount of adsorbed, as well as free, gas trapped in shale rocks (GIIP - Gas Initially in Place). This value is dependent from sorption capacity, gas saturation and mutual interactions between gas, water, and rock. Determination of the reservoir type in the initial exploration phase brings essential knowledge, which has an impact on decisions related to the production. The study of porosity impact for phase envelope shift eliminates errors and improves production profitability. Confinement phenomenon affects flow characteristics, fluid properties, and phase equilibrium. The thermodynamic behavior of confined fluids in porous media is subject to the basic considerations for industrial applications such as hydrocarbons production. In particular the knowledge of the phase equilibrium and the critical properties of the contained fluid is essential for the design and optimization of such process. In pores with a small diameter (nanopores), the effect of the wall interaction with the fluid particles becomes significant and occurs in shale formations. Nano pore size is similar to the fluid particles’ diameter and the area of particles which flow without interaction with pore wall is almost equal to the area where this phenomenon occurs. The molecular simulation studies have shown an effect of confinement to the pseudo critical properties. Therefore, the critical parameters pressure and temperature and the flow characteristics of hydrocarbons in terms of nano-scale are under the strong influence of fluid particles with the pore wall. It can be concluded that the impact of a single pore size is crucial when it comes to the nanoscale because there is possible the above-described effect. Nano- porosity makes it difficult to predict the flow of reservoir fluid. Research are conducted to explain the mechanisms of fluid flow in the nanopores and gas extraction from porous media by desorption.

Keywords: adsorption, capillary condensation, phase envelope, nanopores, unconventional natural gas

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Authors: L. Bouqbis, H.W. Koyro, M. C. Harrouni, S. Daoud, L. F. Z. Ainlhout, C. I. Kammann

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The application of biochar to soils is becoming more and more common. Its application which is generally reported to improve the physical, chemical, and biological properties of soils, has an indirect effect on soil health and increased crop yields. However, many of the previous results are highly variable and dependent mainly on the initial soil properties, biochar characteristics, and production conditions. In this study, two biochars which are biochar II (BC II) derived from a blend of paper sludge and wheat husks and biochar 005 (BC 005) derived from sewage sludge with a KCl additive, are used, and the physical and chemical properties of BC II are characterized. To determine the potential impact of salt stress and toxic and volatile substances, the second part of this study focused on the effect biochars have on germination of salad (Lactuca sativa L.), barley (Hordeum vulgare), and cress (Lepidium sativum) respectively. Our results indicate that Biochar II showed some unique properties compared to the soil, such as high EC, high content of K, Na, Mg, and low content of heavy metals. Concerning salad and barley germination test, no negative effect of BC II and BC 005 was observed. However, a negative effect of BC 005 at 8% level was revealed. The test of the effect of volatile substances on germination of cress revealed a positive effect of BC II, while a negative effect was observed for BC 005. Moreover, the water holding capacities of biochar-sand mixtures increased with increasing biochar application. Collectively, BC II could be safely used for agriculture and could provide the potential for a better plant growth.

Keywords: biochar, phytotoxic tests, seedlings growth, water holding capacity

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Authors: Maryam Kiani, Abdul Basit Kiani

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At larger scales, the performance of cementitious materials is impacted by processes occurring at the nanometer scale. These materials boast intricate hierarchical structures with random features that span from the nanometer to millimeter scale. It is fascinating to observe how the nanoscale processes influence the overall behavior and characteristics of these materials. By delving into and manipulating these processes, scientists and engineers can unlock the potential to create more durable and sustainable infrastructure and construction materials. It's like unraveling a hidden tapestry of secrets that hold the key to building stronger and more resilient structures. The present work employs simulations as the computational modeling methodology to predict mechanical properties for carbon/silica based cementitious materials at the molecular/nano scale level. Studies focused on understanding the effect of higher mechanical properties of cementitious materials with carbon silica nanoparticles via Material Studio materials modeling.

Keywords: nanomaterials, SiO₂, carbon black, mechanical properties

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Authors: Ahmed I. Shehab, Sabah M. Abdel Basir, M. A. Abdel Khalek, M. H. Soliman, G. Elgemeie

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Spent bleaching earth (SBE) recycling and utilization as an adsorbent to eliminate dyes from aqueous solution was studied. Organic solvents and subsequent thermal treatment were carried out to recover and reactivate the SBE. The effect of pH, temperature, dye’s initial concentration, and contact time on the dye removal using recycled spent bleaching earth (RSBE) was investigated. Recycled SBE showed better removal affinity of cationic than anionic dyes. The maximum removal was achieved at pH 2 and 8 for anionic and cationic dyes, respectively. Kinetic data matched with the pseudo second-order model. The adsorption phenomenon governing this process was identified by the Langmuir and Freundlich isotherms for anionic dye while Freundlich model represented the sorption process for cationic dye. The changes of Gibbs free energy (ΔG°), enthalpy (ΔH°), and entropy (ΔS°) were computed and compared through thermodynamic study for both dyes.

Keywords: Spent bleaching earth, reactivation, regeneration, thermal treatment, dye removal, thermodynamic

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Authors: Aleksandra Y. Sazonova, Valentina M. Raeva

Abstract:

The aim of this work was to apply extractive distillation for acetonitrile removal from water solutions, to validate thermodynamic criterion based on excess Gibbs energy to entrainer selection process for acetonitrile – water mixture separation and show its potential efficiency at isothermal conditions as well as at isobaric (conditions of real distillation process), to simulate and analyze an extractive distillation process with chosen entrainers: optimize amount of trays and feeds, entrainer/original mixture and reflux ratios. Equimolar composition of the feed stream was chosen for the process, comparison of the energy consumptions was carried out. Glycerol was suggested as the most energetically and ecologically suitable entrainer.

Keywords: acetonitrile, entrainer, extractive distillation, water

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Authors: Ewelina Nowak, Anna Wisla-Swider

Abstract:

Deoxyribonucleic acid (DNA) is a biomolecule which exhibits an electro-optic properties. These features are related with structure of double-stranded helix. Modification of DNA with ionic liquids allows intensify these properties. The aim of our study was synthesis of ionic liquids that are used the formation of DNA-surfactant complexes in order to obtain new materials with potential application for nonlinear optics. Complexes were achieved through the ion exchange reactions of carbazole-based and imidazole-based ionic liquids with H+ ions from salmon DNA. To examination the properties of obtained complexes DNA-ionic liquids there were investigated using circular dichroism (CD), UV-Vis spectra and infrared spectroscopy (IR). Additionally, the resulting DNA-surfactant complexes were characterized in terms of solubility in common organic solvents and water.

Keywords: deoxyribonucleic acid, biomolecule, carbazole, imidazole, ionic liquids, ion exchange reactions

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Authors: Taha Zakaraia Abdel Wahid

Abstract:

The behavior of the unsteady non-equilibrium distribution function for a dilute gas under the effect of non-linear thermal radiation field is presented. For the best of our knowledge this is done for the first time at all. The distinction and comparisons between the unsteady perturbed and the unsteady equilibrium velocity distribution functions are illustrated. The equilibrium time for the dilute gas is determined for the first time. The non-equilibrium thermodynamic properties of the system (gas+the heated plate) are investigated. The results are applied to the Argon gas, for various values of radiation field intensity. 3D-Graphics illustrating the calculated variables are drawn to predict their behavior. The results are discussed.

Keywords: dilute gas, radiation field, exact solutions, travelling wave method, unsteady BGK model, irreversible thermodynamics, unsteady non-equilibrium distribution functions

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Authors: Mousa Meratizaman, Sina Monadizadeh, Majid Amidpour

Abstract:

One of the most favorable thermal desalination methods used widely today is Multi Effect Desalination. High energy consumption in this method causes coupling it with high temperature power cycle like gas turbine. This combination leads to higher energy efficiency. One of the high temperature power systems which have cogeneration opportunities is Solid Oxide Fuel Cell / Gas Turbine. Integration of Multi Effect Desalination with Solid Oxide Fuel Cell /Gas Turbine power cycle in a range of 300-1000 kW is considered in this article. The exhausted heat of Solid Oxide Fuel Cell /Gas Turbine power cycle is used in Heat Recovery Steam Generator to produce needed motive steam for Desalination unit. Thermodynamic simulation and parametric studies of proposed system are carried out to investigate the system performance.

Keywords: solid oxide fuel cell, thermodynamic simulation, multi effect desalination, gas turbine hybrid cycle

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Authors: Gulshan Sachdeva, Vaibhav Jain

Abstract:

In present paper, the performance of various alternative refrigerants is compared to find the substitute of R22, the widely used hydrochlorofluorocarbon refrigerant in developing countries. These include the environmentally friendly hydrofluorocarbon (HFC) refrigerants such as R134A, R410A, R407C and M20. In the present study, a steady state thermodynamic model (includes both first and second law analysis) which simulates the working of an actual vapor-compression system is developed. The model predicts the performance of system with alternative refrigerants. Considering the recent trends of replacement of ozone depleting refrigerants and improvement in system efficiency, R407C is found to be potential candidate to replace R22 refrigerant in the present study.

Keywords: refrigeration, compression system, performance study, modeling, R407C

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Authors: C. Benhamideche

Abstract:

Fluoroaluminate glasses have been reported as the earliest heavy metal fluoride glasses. By comparison with flurozirconate glasses, they offer a set of similar optical features, but also some differences in their elastic and chemical properties. In practice they have been less developed because their stability against devitrification is smaller than that of the most stable fluoroziconates. The purpose of this study was to investigate glass formation in systems AlF3-YF3-PbF2-MgF2-MF2 (M= Li, Na, K). Synthesis was implemented at room atmosphere using the ammonium fluoride processing. After fining, the liquid was into a preheated brass mold, then annealed below the glass transition temperature for several hours. The samples were polished for optical measurements. Glass formation has been investigated in a systematic way, using pseudo ternary systems in order to allow parameters to vary at the same time. We have chosen the most stable glass compositions for the determination of the physical properties. These properties including characteristic temperatures, density and proprieties elastic. Glass stability increases in multicomponent glasses. Bulk samples have been prepared for physical characterization. These glasses have a potential interest for passive optical fibers because they are less sensitive to water attack than ZBLAN glass, mechanically stronger. It is expected they could have a larger damage threshold for laser power transmission.

Keywords: fluoride glass, aluminium fluoride, thermal properties, density, proprieties elastic

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