Search results for: kirkwood properties

Authors: A. V. Patil

Abstract:

The microwave dielectric relaxation study of diethanolamine with triethanolamine binary mixture have been determined over the frequency range of 10 MHz to 20 GHz, at various temperatures using time domain reflectometry (TDR) method for 11 concentrations of the system. The present work reveals molecular interaction between same multi-functional groups [−OH and –NH2] of the alkanolamines (diethanolamine and triethanolamine) using different models such as Debye model, Excess model, and Kirkwood model. The dielectric parameters viz. static dielectric constant (ε0) and relaxation time (τ) have been obtained with Debye equation characterized by a single relaxation time without relaxation time distribution by the least squares fit method.

Keywords: diethanolamine, excess properties, kirkwood properties, time domain reflectometry, triethanolamine

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Authors: Smriti, Ajeet Kumar

Abstract:

We present a variant of the Irving-Kirkwood procedure to obtain the microscopic expressions of the cross-section averaged continuum fields such as internal force and moment in one-dimensional nanostructures in the non-equilibrium setting. In one-dimensional continuum theories for slender bodies, we deal with quantities such as mass, linear momentum, angular momentum, and strain energy densities, all defined per unit length. These quantities are obtained by integrating the corresponding pointwise (per unit volume) quantities over the cross-section of the slender body. However, no well-defined cross-section exists for these nanostructures at finite temperature. We thus define the cross-section of a nanorod to be an infinite plane which is fixed in space even when time progresses and defines the above continuum quantities by integrating the pointwise microscopic quantities over this infinite plane. The method yields explicit expressions of both the potential and kinetic parts of the above quantities. We further specialize in these expressions for helically repeating one-dimensional nanostructures in order to use them in molecular dynamics study of extension, torsion, and bending of such nanostructures. As, the Irving-Kirkwood procedure does not yield expressions of stiffnesses, we resort to a thermodynamic equilibrium approach to obtain the expressions of axial force, twisting moment, bending moment, and the associated stiffnesses by taking the first and second derivatives of the Helmholtz free energy with respect to conjugate strain measures. The equilibrium approach yields expressions independent of kinetic terms. We then establish the equivalence of the expressions obtained using the two approaches. The derived expressions are used to understand the extension, torsion, and bending of single-walled carbon nanotubes at non-zero temperatures.

Keywords: thermoelasticity, molecular dynamics, one dimensional nanostructures, nanotube buckling

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Authors: Kumbharkhane Ashok

Abstract:

The time domain dielectric relaxation spectroscopy (TDRS) probes the interaction of a macroscopic sample with a time-dependent electrical field. The resulting complex permittivity spectrum, characterizes amplitude (voltage) and time scale of the charge-density fluctuations within the sample. These fluctuations may arise from the reorientation of the permanent dipole moments of individual molecules or from the rotation of dipolar moieties in flexible molecules, like polymers. The time scale of these fluctuations depends on the sample and its relative relaxation mechanism. Relaxation times range from some picoseconds in low viscosity liquids to hours in glasses, Therefore the DRS technique covers an extensive dynamical process, its corresponding frequency range from 10-4 Hz to 1012 Hz. This inherent ability to monitor the cooperative motion of molecular ensemble distinguishes dielectric relaxation from methods like NMR or Raman spectroscopy which yield information on the motions of individual molecules. An experimental set up for Time Domain Reflectometry (TDR) technique from 10 MHz to 30 GHz has been developed for the aqueous solutions. This technique has been very simple and covers a wide band of frequencies in the single measurement. Dielectric Relaxation Spectroscopy is especially sensitive to intermolecular interactions. The complex permittivity spectra of aqueous solutions have been fitted using Cole-Davidson (CD) model to determine static dielectric constants and relaxation times for entire concentrations. The heterogeneous molecular interactions in aqueous solutions have been discussed through Kirkwood correlation factor and excess properties.

Keywords: liquid, aqueous solutions, time domain reflectometry

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Authors: N. Benkhettoua, Y. Barkata

Abstract:

We present first-principles studies of structural and thermodynamic properties of MnNi According to the calculated total energies, by using an all-electron full-potential linear muffin–tin orbital method (FP-LMTO) within LDA and the quasi-harmonic Debye model implemented in the Gibbs program is used for the temperature effect on structural and calorific properties.

Keywords: magnetic materials, structural properties, thermodynamic properties, metallurgical and materials engineering

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Authors: B. Bouadjemi, S. Bentata, A. Abbad, W.Benstaali

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The full-potential linearized augmented plane wave method (FP-LAPW) within the Generalized Gradient Approximation (GGA) is used to calculate the magnetic and optical properties of quaternary GaFeMnN. The results show that the compound becomes magnetic and half metallic and there is an apparition of peaks at low frequencies for the optical properties.

Keywords: optical properties, DFT, Spintronic, wave

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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: S. Louhibi-Fasla, H. Achour, B. Amrani

Abstract:

The purpose of this work is to provide some additional information to the existing data on the physical properties of AlBi with state-of-the-art first-principles method of the full potential linear augmented plane wave (FPLAPW). Additionally to the structural properties, the electronic properties have also been investigated. The dependence of the volume, the bulk modulus, the variation of the thermal expansion α, as well as the Debye temperature are successfully obtained in the whole range from 0 to 30 GPa and temperature range from 0 to 1200 K. The latter are the basis of solid-state science and industrial applications and their study is of importance to extend our knowledge on their specific behaviour when undergoing severe constraints of high pressure and high temperature environments.

Keywords: AlBi, FP-LAPW, structural properties, electronic properties

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Authors: Lenka Matulova

Abstract:

Geopolymers are alumosilicate materials that have long been studied. Despite this fact, little is known about the long-term stability of geopolymer mechanical and structural properties, so crucial for their successful industrial application. To improve understanding, we investigated the effect of four different types of environments on the mechanical and structural properties of a metakaolin-based geopolymer (MK GP). The MK GP samples were stored in laboratory conditions (control samples), in water at 20 °C, in water at 80 °C, and outside exposed to the weather. Compressive and tensile strengths were measured after 28, 56, 90, and 360 days. In parallel, structural properties were analyzed using XRD, SEM, and mercury intrusion porosimetry. Whereas the mechanical properties of the samples in laboratory conditions and in 20 °C water were stable, the mechanical properties of the outdoor samples and the samples 80 °C water decreased noticeably after 360 days. Structural analyses were focused on changes in sample microstructure (developing microcrack network, porosity) and identifying zeolites, the presence of which would indicate detrimental processes in the structure that can change it from amorphous to crystalline. No zeolites were found during the 360-day period in MK GP samples, but the reduction in mechanical properties coincided with a developing network of microcracks and changes in pore size distribution.

Keywords: geopolymer, long-term properties, mechanical properties, metakaolin, structural properties

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Authors: H. Assaedi, F. U. A. Shaikh, I. M. Low

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This paper presents the effects of mixing procedures on mechanical properties of flyash-based geopolymer matrices containing nanosilica (NS) at 0.5%, 1.0%, 2.0%, and 3.0% by wt.. Comparison is made with conventional mechanical dry-mixing of NS with flyash and wet-mixing of NS in alkaline solutions. Physical and mechanical properties are investigated using X-Ray Diffraction (XRD) and Scanning Electron Microscope (SEM). Results show that generally the addition of NS particles enhanced the microstructure and improved flexural and compressive strengths of geopolymer nanocomposites. However, samples prepared using dry-mixing approach demonstrate better physical and mechanical properties than wet-mixing of NS.

Keywords: geopolymer, nano-silica, dry mixing, wet mixing, physical properties, mechanical properties

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Authors: Seyed Abbas Tabatabaei, Alireza Kiasat, Ferdows Karimi Alkouhi

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In order to use bitumen in hot mix asphalt, it must have specific characteristics. There are some methods to reach these properties. Using polymer modifiers are one of the methods to modify the bitumen properties. In this paper, the effect of Styrene-Butadiene-Rubber that is one of the bitumen polymer modifiers on rheology properties of bitumen is studied. In this regard, the rheological properties of base bitumen and the modified bitumen with 3, 4, and 5 percent of Styrene-Butadiene-Rubber (SBR) were analysed. The results show that bitumen modified with 5 percent of SBR has the best performance than the other samples.

Keywords: bitumen, polymer modifier, styrene-butadiene-rubber, rheological properties

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Authors: Otokiti Mojeed Jimoh

Abstract:

This work investigates the possibility of using recycled polyethylene LDPE as a base polymer in production of different products (shoe sole, foot mat, and many more) using carbon black as a filler to improve its mechanical properties, like hardness, tensile stress properties and elongation at break properties, from the result so far gotten there is a possibility that there is an increase in the mechanical properties of the sample compare to natural rubber sample.

Keywords: recycled polyethylene, base polymer, hardness, stress properties

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Authors: M. Momoh, S. Abdullahi, A. U. Moreh

Abstract:

Zinc oxide (ZnO) thin films were prepared on corning (7059) glass substrates at a thickness of 75.5 and 130.5 nm by RF sputtering technique. The deposition was carried out at room temperature after which the samples were annealed in open air at 150°C. The electrical and structural properties of these films were studied. The electrical properties of the films were monitored by four-point probe method while the structural properties were studied by X-ray diffraction (XRD). It was found that the electrical resistance of the films decreases with increase in the thickness of the films. The XRD analysis of the films showed that the films have a peak located at 34.31°-34.35° with hkl (002). Other parameters calculated include the stress (σ) and the grain size (D).

Keywords: electrical properties, film thickness, structural properties, zinc oxide

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Authors: Abdel-Mohdy, A. Abou-Okeil, S. El-Sabagh, S. M. El-Sawy

Abstract:

Chitosan polyacrylic acid composite membranes were prepared by a bulk polymerization method in the presence of N, N'-methylene bisacrylamide (crosslinker) and ammonium persulphate as initiator. Membranes prepared from this copolymer in presence and absence of Ag nanoparticles were characterized by measuring mechanical and physical properties, water up-take and antibacterial properties. The results obtained indicated that the prepared membranes have antibacterial properties which increases with adding Ag nanoparticles.

Keywords: Ag nanoparticles , antimicrobial, Membrane, composites, mechanical properties, physical properties

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Authors: Munir Tasdemir

Abstract:

Polymer/clay composites have received great attention in the past three decades owing to their light weight coupled with significantly better mechanical and barrier properties than the corresponding neat polymer resins. An investigation was carried out on the effects of red mud powder size and ratio on the mechanical and thermal properties of polypropylene /red mud polymer composites. Red mud, in four different concentrations (0, 10, 20 and 30 wt %) and three different powder size (180, 63 and 38 micron) were added to PP to produce composites. The mechanical properties, including the elasticity modulus, tensile & yield strength, % elongation, hardness, Izod impact strength and the thermal properties including the melt flow index, heat deflection temperature and vicat softening point of the composites were investigated. The structures of the composites were investigated by scanning electron microscopy and compared to mechanical and thermal properties as a function of red mud powder content and size.

Keywords: polypropylene, powder, red mud, mechanical properties

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Authors: Manar Y. Abd El-Aziz, Alyaa E. Morgham, Amira A. El-Fallal, Heba Tolla E. Abo El Naga

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Sport wears almost preferred with knitted fabrics, specially interlock construction. But, there is a need for higher comfortability and functional properties for fabrics to be more fitted to this application. This study compared cotton and polyester microfibers and blended them to improve the functional activity of interlock in sport wear by mercerized and non-mercerized. also, fabric dyeing and dyeability are affected by mercerization. Many functional properties, such as UV protection as well as antimicrobial activity. The changes in different mechanical as well as physical properties were investigated. The washing fastness properties of the dyed fabrics are also given. The changes in moisture regain, loss in weight, and burst and burst elongation for all mercerized fabrics have been studied.

Keywords: interlock, mercirization, dyeability, function properties, moisture management

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Authors: F. Abbas Pour Khotbehsara, B. Salehpour, A. Kianvash

Abstract:

Many industrial materials like magnets need to be tested for the radiation environment expected at linear colliders (LC) where the accelerator and detectors will be subjected to large influences of beta, neutron and gamma’s over their life Gamma irradiation of the permanent sample magnets using a 60Co source was investigated up to an absorbed dose of 700Mrad shows a negligible effect on some magnetic properties of Nd-Fe-B. In this work, it has been tried to investigate the change of some important properties of Barium hexa ferrite. Results showed little decreases of magnetic properties at doses rang of 0.5 to 2.5 Mrad. But at the gamma irradiation dose up to 10 Mrad it is showed a few increase of properties. Also study of gamma irradiation of Nd-Fe-B showed considerably increase of magnetic properties.

Keywords: gamma ray irradiation, hard ferrite, magnetic coefficient, magnetic material, radiation dose

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Authors: Esmat Mohammadinasab, Mostafa Sadeghi

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In this study are computed some thermodynamic properties such as entropy and specific heat capacity, enthalpy, entropy and gibbs free energy in 10 type different Aminoacids using Gaussian software with DFT method and 6-311G basis set. Then some topological indices such as Wiener, shultz are calculated for mentioned molecules. Finaly is showed relationship between thermodynamic peoperties and above topological indices and with different curves is represented that there is a good correlation between some of the quantum properties with topological indices of them. The instructive example is directed to the design of the structure-property model for predicting the thermodynamic properties of the amino acids which are discussed here.

Keywords: amino acids, DFT Method, molecular descriptor, thermodynamic properties

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Authors: Moudar H. A. Zgoul, Amin Al Zamer

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Adhesive materials and adhesion have been the focal point of multiple research works related to numerous applications, particularly, aerospace, and aviation industries. To enhance the properties of conventional adhesive materials, additives have been introduced to the mix in order to enhance their mechanical and physical properties by creating a hybrid adhesive material. The evaluation of the mechanical properties of such hybrid adhesive materials is thus of an essential requirement for the purpose of properly modeling their behavior accurately. This paper presents an approach/tool to simulate the behavior such hybrid adhesives in a way that will allow researchers to better understand their behavior while in service.

Keywords: adhesive materials, analysis, hybrid adhesives, mechanical properties, simulation

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Authors: N. Alhazmi

Abstract:

Knowing the thermodynamics properties of hydrocarbons is vital when it comes to analyzing the related chemical reaction outcomes and understanding the reaction process, especially in terms of petrochemical industrial applications, combustions, and catalytic reactions. However, measuring the thermodynamics properties experimentally is time-consuming and costly. In this paper, Gaussian process regression (GPR) has been used to directly predict the main thermodynamic properties - standard enthalpy of formation, standard entropy, and heat capacity -for more than 360 cyclic and non-cyclic alkanes, alkenes, and alkynes. A simple workflow has been proposed that can be applied to directly predict the main properties of any hydrocarbon by knowing its descriptors and chemical structure and can be generalized to predict the main properties of any material. The model was evaluated by calculating the statistical error R², which was more than 0.9794 for all the predicted properties.

Keywords: thermodynamic, Gaussian process regression, hydrocarbons, regression, supervised learning, entropy, enthalpy, heat capacity

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Authors: O. Khalaj, B. Mašek, H. Jirková, J. Svoboda

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By using a combination of new technologies together with an unconventional use of different types of materials, specific mechanical properties and structures of the material can be achieved. Some possibilities are enabled by a combination of powder metallurgy in the preparation of a metal matrix with dispersed stable particles achieved by mechanical alloying and hot consolidation. This paper explains the thermomechanical properties of new generation of Oxide Dispersion Strengthened alloys (ODS) within three ranges of temperature with specified deformation profiles. The results show that the mechanical properties of new ODS alloys are significantly affected by the thermomechanical treatment.

Keywords: hot forming, ODS, alloys, thermomechanical, Fe-Al, Al2O3

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Authors: A.Abbad, H.A.Bentounes, W.Benstaali

Abstract:

The full-potential linearized augmented plane wave method (FP-LAPW) within the Generalized Gradient Approximation (GGA) is used to calculate the magnetic and optical properties of quaternary GaFeMnN. The results show that the compound becomes magnetic and half metallic and there is an apparition of peaks at low frequencies for the optical properties.

Keywords: FP-LAPW, LSDA, magnetic moment, reflectivity

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Authors: İsmail İnce

Abstract:

The aim of this study is to determine index and mechanical properties of pyroclastic rock in a practical way by means of electrical resistivity method. For this purpose, electrical resistivity, uniaxial compressive strength, point load strength, P-wave velocity, density and porosity values of 10 different pyroclastic rocks were measured in the laboratory. A simple regression analysis was made among the index-mechanical properties of the samples compatible with electrical resistivity values. A strong exponentially relation was found between index-mechanical properties and electrical resistivity values. The electrical resistivity method can be used to assess the engineering properties of the rock from which it is difficult to obtain regular shaped samples as a non-destructive method.

Keywords: electrical resistivity, index-mechanical properties, pyroclastic rocks, regression analysis

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Authors: Ruedee Niyomrath

Abstract:

This research aimed at surveying the local red clay raw material sources in Samut Songkram province, Thailand to test the physical and chemical properties of the local red clay, including to find the approach to develop the local red clay properties for ceramic production. The findings of this research would be brought to apply in the ceramic production industry of the country all at the upstream level which was the community in the raw material source, at the mid water level which was the ceramic producer and at the downstream level which was the distributor and the consumer as well as the community producer who would apply them to their identity and need of the community business.

Keywords: chemical properties of red clay, physical properties of red clay, ceramic production, red clay product

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Authors: M. Sedlmajer, J. Zach, J. Hroudova, P. Rovnaníkova

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There are several possibilities of reducing the required amount of cement in concrete production. Natural zeolite is one of the raw materials which can partly substitute Portland cement. The effort to reduce the amount of Portland cement used in concrete production is brings both economical as well as ecological benefits. The paper presents the properties of concrete containing natural zeolite as an active admixture in the concrete which partly substitutes Portland cement. The properties discussed here bring information about the basic mechanical properties and frost resistance of concrete containing zeolite. The properties of concretes with the admixture of zeolite are compared with a reference concrete with no content of zeolite. The properties of the individual concretes are observed for 360 days.

Keywords: concrete, zeolite, compressive strength, modulus of elasticity, durability

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Authors: Arnab Majumdar, Sanjoy Sadhukhan

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Although gun barrel steels are an important variety from defense view point, available literatures are very limited. In the present work, an IF grade Ni-Cr-Mo-V high strength low alloy steel is produced in Electric Earth Furnace-ESR Route. Ingot was hot forged to desired dimension with a reduction ratio of 70-75% followed by homogenization, hardening and tempering treatment. Sample chemistry, NMIR, macro and micro structural analyses were done. Mechanical properties which include tensile, impact, and fracture toughness were studied. Ultrasonic testing was done to identify internal flaws. The existing high strength low alloy Ni-Cr-Mo-V steel shows improved properties in modified processing route and heat treatment schedule in comparison to properties noted earlier for manufacturing of gun barrels. The improvement in properties seems to withstand higher explosive loads with the same amount of steel in gun barrel application.

Keywords: gun barrel steels, IF grade, chemistry, physical properties, thermal and mechanical processing, mechanical properties, ultrasonic testing

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Authors: M. Ramesh, Manish K. Niranjan

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The electronic, structural and thermoelectric properties of Mg₂SiSn (110) surface are investigated within the framework of first principle density functional theory and semi classical Boltzmann approach. In particular, directional dependent thermoelectric properties such as electrical conductivity, thermal conductivity, Seebeck coefficient and figure of merit are explored. The (110)-oriented Mg₂SiSn surface exhibits narrow indirect band gap of ~0.17 eV. The thermoelectric properties are found to be significant along the y-axis at 300 K and along x-axis at 500 K. The figure of merit (ZT) for hole carrier concentration is found to be significantly large having magnitude 0.83 (along x-axis) at 500 K and 0.26 (y-axis) at 300 K. Our results suggest that Mg₂SiSn (110) surface is promising for various thermoelectric applications due to its overall good thermoelectric properties.

Keywords: thermoelectric, surface science, semiconducting silicide, first principles calculations

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Authors: Brahim Bahloul, Khatir Babesse, Azzedine Dkhira, Yacine Bahloul, Dalila Hammoutene

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In this paper, we investigate with ab initio calculations some structural and optoelectronic properties of Li₂S compound. The structural and electronic properties of the Li₂S antifluorite structure have been studied by first-principles calculations within the density functional theory (DFT), whereas the optical properties have been obtained using empirical relationships such as the modified Moss relation. Our calculated lattice parameters are in good agreement with the experimental data and other theoretical calculations. The electronic band structures and density of states were obtained. The anti-fluorite Li₂S present an indirect band gap of 3.388 eV at equilibrium. The top of the valence bands reflects the p electronic character for both structures. The calculated energy gaps and optical constants are in good agreement with experimental measurements.

Keywords: Ab initio calculations, antifluorite, electronic properties, optical properties

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Authors: Hireni R. Mankodi, D. J. Chudasama

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The textile preforms play a key role in providing the mechanical properties and gives the idea about selection parameter of preforms to improve the quality and performance of laminates. The main objectives of this work are to study the effect of non-crimp fabric preform structure in final properties of laminates. It has been observed that the multi-axial preform give better mechanical properties of laminates as compared to woven and biaxial fabrics. This study investigated the effect of different non-crimp glass preform structure on tensile strength, bending and compression properties of glass laminates. The different woven, bi-axial and multi-axial fabrics with similar GSM used to manufacture the laminates using polyester resin. The structural and mechanical properties of preform and laminates were studied using standard methods. It has been observed that the glass fabric geometry, including type of weaves, warps and filling density and number of layer plays significant role in deciding mechanical properties of laminates.

Keywords: preform, non-crimp structure, laminates, bi-axial, multiaxial

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Authors: N. Majouri, J. Sghaier, M. El Mankibi

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The history of brick manufacturing in south-west Tunisia dates back 1000 years. Most of the bricks are made at local workshops near to the clay supply site. This experimental study aims at studying and comparing the chemical, mineralogical and physical characterization of ancient and recent clay bricks in south-western Tunisia. This was done by collecting a large sample of clay brick specimens from four sites. There was much variability in the properties. The results revealed that there is a difference of up to 50% between old and new bricks; in chemical composition, mineralogy composition and porosity, which are much lower in recent clay bricks.

Keywords: clay bricks, chemical properties, mineralogical properties, physical properties

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Authors: M. Esmailian, M. Shakouri, A. Mottahedi, S. G. Shabestari

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Heat treatable aluminium alloys such as 7075 and 7055, because of high strength and low density, are used widely in aircraft industry. For best mechanical properties, T6 heat treatment has recommended for this regards, but this temper treatment is sensitive to corrosion induced and Stress Corrosion Cracking (SCC) damage. For improving this property, the over-aging treatment (T7) applies to this alloy, but it decreases the mechanical properties up to 30 percent. Hence, to increase the mechanical properties, without any remarkable decrease in SCC resistant, Retrogression and Re-Aging (RRA) heat treatment is used. This treatment performs in a relatively short time. In this paper, the RRA heat treatment was applied to 7055 aluminum alloy and then effect of RRA time on the mechanical properties of 7055 has been investigated. The results show that the 40 minute time is suitable time for retrogression of 7055 aluminum alloy and ultimate strength increases up to 625MPa.

Keywords: 7055 Aluminum alloy, mechanical properties, SCC resistance, heat Treatment

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