Search results for: bulk%20waves

Authors: S. Perera, T. R. Walsh, M. Solvang

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The structure-property relationships of calcium aluminosilicate (CAS) glass surfaces are of scientific and technological interest regarding dissolution phenomena. Molecular dynamics (MD) simulations can provide atomic-scale insights into the structure and properties of the CAS interfaces in vacuo as the first step to conducting computational dissolution studies on CAS surfaces. However, one limitation to date is that although the bulk properties of CAS glasses have been well studied by MD simulation, corresponding efforts on CAS surface properties are relatively few in number (both theoretical and experimental). Here, a systematic computational protocol to create CAS surfaces in vacuo is developed by evaluating the sensitivity of the resultant surface structure with respect to different factors. Factors such as the relative thickness of the surface layer, the relative thickness of the bulk region, the cooling rate, and the annealing schedule (time and temperature) are explored. Structural features such as ring size distribution, defect concentrations (five-coordinated aluminium (AlV), non-bridging oxygen (NBO), and tri-cluster oxygen (TBO)), and linkage distribution are identified as significant features in dissolution studies.

Keywords: MD simulation, CAS glasses, surface structure, structure-property, CAS interface

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Authors: Douglas Yeboah, Monishka Narayan, Jai Singh

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One of the key parameters in determining the power conversion efficiency (PCE) of organic solar cells (OSCs) is the open-circuit voltage, however, it is still not well understood. In order to examine the performance of OSCs, it is necessary to understand the losses associated with the open-circuit voltage and how best it can be improved. Here, an analytical expression for the open-circuit voltage of bulk heterojunction (BHJ) OSCs is derived from the charge carrier densities without considering the drift-diffusion current. The open-circuit voltage thus obtained is dependent on the donor-acceptor band gap, the energy difference between the highest occupied molecular orbital (HOMO) and the hole quasi-Fermi level of the donor material, temperature, the carrier density (electrons), the generation rate of free charge carriers and the bimolecular recombination coefficient. It is found that open-circuit voltage increases when the carrier density increases and when the temperature decreases. The calculated results are discussed in view of experimental results and agree with them reasonably well. Overall, this work proposes an alternative pathway for improving the open-circuit voltage in BHJ OSCs.

Keywords: charge carrier density, open-circuit voltage, organic solar cells, temperature

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Authors: Adeleye Ebenezer Omotayo

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The main effects of tillage, poultry manure and interaction effects of tillage-poultry manure combinations on soil characteristics and yam yield were investigated in a factorial experiment involving four tillage techniques namely (ploughing (p), ploughing plus harrowing (PH), manual ridging (MR), manual heaping (MH) and poultry manure at two levels 0 t ha-1 and 10 t ha-1 arranged in split-plot design. Data obtained were subjected to analysis of variance using Statistical Analysis System (SAS) Institute Package. Soil moisture content, bulk density and total porosity were significantly (p>0.05) influenced by soil tillage techniques. Manually heaped and ridged plots had the lowest soil bulk density, moisture content and highest total porosity. The soil total N, exchangeable Mg, k, base saturation and CEC were better enhanced in manually tilled plots. Soil nutrients status declined at the end of the second cropping for all the tillage techniques in the order PH>P>MH>MR. Yam tuber yields were better enhanced in manually tilled plots than mechanically tilled plots. Poultry manure application reduced soil bulk density, temperature, increased total porosity and soil moisture content. It also improved soil organic matter, total N, available P, exchangeable Mg, Ca, K and lowered exchange acidity. It also increased yam tuber yield significantly. Tillage techniques plots amended with poultry manure enhanced yam tuber yield relative to tillage techniques plots without poultry manure application. It is concluded that yam production on alfisol in Southwest Nigeria requires loose soil structure for tuber development and that the use of poultry manure in combination with tillage is recommended as it will ensure stability of soil structure, improve soil organic matter status, nutrient availability and high yam tuber yield. Also, it will help to reduce the possible deleterious effects of tillage on soil properties and yam performance.

Keywords: ploughing, poultry manure, yam, yield

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Authors: Laura Masilionyte, Danute Jablonskyte-Rasce, Kestutis Venslauskas, Zita Kriauciuniene

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Alternative farming systems are used to cultivate high-quality food products and sustain the viability and fertility of the soil. Plant nutrition in all ecosystems depends not only on fertilization intensity or soil richness in organic matter but also on soil physical parameters –bulk density, structure, pores with the optimum moisture and air ratio available to plants. The field experiments of alternative (sustainable and organic) farming systems were conducted at Joniskelis Experimental Station of the Lithuanian Research Centre for Agriculture and Forestry in 2006–2016. The soil of the experimental site was Endocalcari-Endohypogleyic Cambisol (CMg-n-w-can). In alternative farming systems, farmyard manure, straw and catch crops for green manure were used for fertilization both in the soil with low and moderate humus contents. It had a more significant effect in the 0–20 cm depth layer on soil moisture than on other physical soil properties. In the agricultural systems, where catch crops were grown, soil physical characteristics did not differ significantly before their biomass incorporation, except for the moisture content, which was lower in rainy periods and higher in drier periods than in the soil of farming systems without catch crops. Soil bulk density and porosity in the topsoil layer were more dependent on soil humus content than on agricultural measures used: in the soil with moderate humus content, compared with the soil with low humus content, bulk density was by 1.4% lower, and porosity by 1.8% higher. The research findings allow to make improvements in alternative farming systems by choosing appropriate combinations of organic fertilizers and catch crops that have a sustainable effect on soil and maintain the sustainability of soil productivity parameters. Rational fertilization systems, securing the stability of soil productivity parameters and crop rotation productivity will promote the development of organic agriculture.

Keywords: agro-measures, soil physical parameters, organic farming, sustainable farming

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Authors: Abrar Hussain Qureshi

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Vocabulary has been highlighted as a key indicator in any foreign language learning program, especially English as a foreign language (EFL). It is often considered a potential tool in foreign language curriculum, and its deficiency impedes successful communication in the target language. The knowledge of the lexicon is very significant in getting communicative competence and performance. Nouns constitute a considerable bulk of English vocabulary. Rather, they are the bones of the English language and are the main semantic carrier in spoken and written discourse. As nouns dominate the bulk of the English lexicon, their role becomes all the more potential. The undertaken research is a systematic effort in this regard to work out a list of highly frequent list of Pakistani English nouns for the EFL learners at the secondary level. It will encourage autonomy for the EFL learners as well as will save their time. The corpus used for the research has been developed locally from leading English newspapers of Pakistan. Wordsmith Tools has been used to process the research data and to retrieve word list of frequent Pakistani English nouns. The retrieved list of core Pakistani English nouns is supposed to be useful for English language learners at the secondary level as it covers a wide range of speech events.

Keywords: corpus, EFL, frequency list, nouns

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Authors: Samual Ayeni, A. S. Akinbani

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At present when the price of petroleum is going down beyond bearable level, there is a need to diversify the economy towards arable crop production since Nigeria is an agrarian country. Yam plays prominent role in solving the problem of hunger in Nigeria. There is scarcity of information on the effect of fertilizers in increasing the yield of yam and maintaining soil properties in South Western Nigeria. This study was therefore set up to determine fertilizer effect on properties and yield of yam. The experiment was conducted at Adeyemi College of Education Teaching and Research Farm to compare the effect of organic, Organomineral and mineral fertilizers on yield of yam. Ten treatments were used 10t/ha Wood Ash, 10t/ha Cattle Dung, 10t/ha Poultry Manure, 10t/ha Manufactured Organic, 10t/ha Organomineral Fertilizer, 400kg/ha NPK, 400kg/ha SSP, 400kg/ha Urea and control with treatment. The treatments were laid out in a Randomized Complete Block Design (RCBD) and replicated three times. Compared with control, Organomineral fertilizer significantly (P < 0.05) increased the soil moisture content, poultry manure, wood ash significantly decreased (< 0.05) the bulk density. Application of 10t/ha Organomineral fertilizer recorded the highest increase in the yield of yam among the treatments.

Keywords: organomineral fertilizer, organic fertilizer, SSP, bulk density

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Authors: Paramita Banerjee, K. R. S. Chandrakumar, G. P. Das

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Bulk MgH2 has drawn much attention for the purpose of hydrogen storage because of its high hydrogen storage capacity (~7.7 wt %) as well as low cost and abundant availability. However, its practical usage has been hindered because of its high hydrogen desorption enthalpy (~0.8 eV/H2 molecule), which results in an undesirable desorption temperature of 3000C at 1 bar H2 pressure. To surmount the limitations of bulk MgH2 for the purpose of hydrogen storage, a detailed first-principles density functional theory (DFT) based study on the structure and stability of neutral (Mgm) and positively charged (Mgm+) Mg nanoclusters of different sizes (m = 2, 4, 8 and 12), as well as their interaction with molecular hydrogen (H2), is reported here. It has been found that due to the absence of d-electrons within the Mg atoms, hydrogen remained in molecular form even after its interaction with neutral and charged Mg nanoclusters. Interestingly, the H2 molecules do not enter into the interstitial positions of the nanoclusters. Rather, they remain on the surface by ornamenting these nanoclusters and forming new structures with a gravimetric density higher than 15 wt %. Our observation is that the inclusion of Grimme’s DFT-D3 dispersion correction in this weakly interacting system has a significant effect on binding of the H2 molecules with these nanoclusters. The dispersion corrected interaction energy (IE) values (0.1-0.14 eV/H2 molecule) fall in the right energy window, that is ideal for hydrogen storage. These IE values are further verified by using high-level coupled-cluster calculations with non-iterative triples corrections i.e. CCSD(T), (which has been considered to be a highly accurate quantum chemical method) and thereby confirming the accuracy of our ‘dispersion correction’ incorporated DFT calculations. The significance of the polarization and dispersion energy in binding of the H2 molecules are confirmed by performing energy decomposition analysis (EDA). A total of 16, 24, 32 and 36 H2 molecules can be attached to the neutral and charged nanoclusters of size m = 2, 4, 8 and 12 respectively. Ab-initio molecular dynamics (AIMD) simulation shows that the outermost H2 molecules are desorbed at a rather low temperature viz. 150 K (-1230C) which is expected. However, complete dehydrogenation of these nanoclusters occur at around 1000C. Most importantly, the host nanoclusters remain stable up to ~500 K (2270C). All these results on the adsorption and desorption of molecular hydrogen with neutral and charged Mg nanocluster systems indicate towards the possibility of reducing the dehydrogenation temperature of bulk MgH2 by designing new Mg-based nano materials which will be able to adsorb molecular hydrogen via this weak Mg-H2 interaction, rather than the strong Mg-H bonding. Notwithstanding the fact that in practical applications, these interactions will be further complicated by the effect of substrates as well as interactions with other clusters, the present study has implications on our fundamental understanding to this problem.

Keywords: density functional theory, DFT, hydrogen storage, molecular dynamics, molecular hydrogen adsorption, nanoclusters, physisorption

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Authors: Laxman H. Surwase, Lalit V. Sonawane, Bhagwat N. Poul

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A simple stability indicating high performance liquid chromatographic method has been developed for the simultaneous determination of Levosalbutamol Sulphate and Ipratropium Bromide in bulk and pharmaceutical dosage form using reverse phase Zorbax Eclipse Plus C8 column (250mm×4.6mm), with mobile phase phosphate buffer (0.05M KH2PO4): acetonitrile (55:45v/v) pH 3.5 adjusted with ortho-phosphoric acid, the flow rate was 1.0 mL/min and the detection was carried at 212 nm. The retention times of Levosalbutamol Sulphate and Ipratropium Bromide were 2.2007 and 2.6611 min respectively. The correlation coefficient of Levosalbutamol Sulphate and Ipratropium Bromide was found to be 0.997 and 0.998.Calibration plots were linear over the concentration ranges 10-100µg/mL for both Levosalbutamol Sulphate and Ipratropium Bromide. The LOD and LOQ of Levosalbutamol Sulphate were 2.520µg/mL and 7.638µg/mL while for Ipratropium Bromide was 1.201µg/mL and 3.640 µg/mL. The accuracy of the proposed method was determined by recovery studies and found to be 100.15% for Levosalbutamol Sulphate and 100.19% for Ipratropium Bromide respectively. The method was validated for accuracy, linearity, sensitivity, precision, robustness, system suitability. The proposed method could be utilized for routine analysis of Levosalbutamol Sulphate and Ipratropium Bromide in bulk and pharmaceutical capsule dosage form.

Keywords: levosalbutamol sulphate, ipratropium bromide, RP-HPLC, phosphate buffer, acetonitrile

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Authors: Chhavi Saxena

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FinFETs can be a replacement for bulk-CMOS transistors in many different designs. Its low leakage/standby power property makes FinFETs a desirable option for memory sub-systems. Memory modules are widely used in most digital and computer systems. Leakage power is very important in memory cells since most memory applications access only one or very few memory rows at a given time. As technology scales down, the importance of leakage current and power analysis for memory design is increasing. In this paper, we discover an option for low power interconnect synthesis at the 32nm node and beyond, using Fin-type Field-Effect Transistors (FinFETs) which are a promising substitute for bulk CMOS at the considered gate lengths. We consider a mechanism for improving FinFETs efficiency, called variable supply voltage schemes. In this paper, we’ve illustrated the design and implementation of FinFET based 4x4 SRAM cell array by means of one bit 7T SRAM. FinFET based 7T SRAM has been designed and analysis have been carried out for leakage current, dynamic power and delay. For the validation of our design approach, the output of FinFET SRAM array have been compared with standard CMOS SRAM and significant improvements are obtained in proposed model.

Keywords: FinFET, 7T SRAM cell, leakage current, delay

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Authors: Babatunde Stephen Oladeji, Gloria Asuquo Edet

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The proximate, functional, pasting, and sensory properties of semolina from blends of cassava, maize, and rice were investigated. Cassava, maize, and rice were milled and sieved to pass through a 1000 µm sieve, then blended in the following ratios to produce five samples; FS₁ (40:30:30), FS₂ (20:50:30), FS₃ (25:25:50), FS₄ (34:33:33) and FS₅ (60:20:20) for cassava, maize, and rice, respectively. A market sample of wheat semolina labeled as FSc served as the control. The proximate composition, functional properties, pasting profile, and sensory characteristics of the blends were determined using standard analytical methods. The protein content of the samples ranged from 5.66% to 6.15%, with sample FS₂ having the highest value and being significantly different (p ≤ 0.05). The bulk density of the formulated samples ranged from 0.60 and 0.62 g/ml. The control (FSc) had a higher bulk density of 0.71 g/ml. The water absorption capacity of both the formulated and control samples ranged from 0.67% to 2.02%, with FS₃ having the highest value and FSc having the lowest value (0.67%). The peak viscosity of the samples ranged from 60.83-169.42 RVU, and the final viscosity of semolina samples ranged from 131.17 to 235.42 RVU. FS₅ had the highest overall acceptability score (7.46), but there was no significant difference (p ≤ 0.05) from other samples except for FS₂ (6.54) and FS₃ (6.29). This study establishes that high-quality and consumer-acceptable semolina that is comparable to the market sample could be produced from blends of cassava, maize, and rice.

Keywords: semolina, gluten, celiac disease, wheat allergies

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Authors: M. A. Lahmer, K. Guergouri

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In this work, Kinetic Monte Carlo (KMC) method was applied to study the thermal stability of hydrogen in ZnO bulk and thin films. Our simulation includes different possible events such as interstitial hydrogen (Hi) jumps, substitutional hydrogen (HO) formation and dissociation, oxygen and zinc vacancies jumps, hydrogen-VZn complexes formation and dissociation, HO-Hi complex formation and hydrogen molecule (H2) formation and dissociation. The obtained results show that the hidden hydrogen formed during thermal annealing or at room temperature is constituted of both hydrogen molecule and substitutional hydrogen. The ratio of this constituants depends on the initial defects concentration as well as the annealing temperature. For annealing temperature below 300°C hidden hydrogen was found to be constituted from both substitutional hydrogen and hydrogen molecule, however, for higher temperature it is composed essentially from HO defects only because H2 was found to be unstable. In the other side, our results show that the remaining hydrogen amount in sample during thermal annealing depend greatly on the oxygen vacancies in the material. H2 molecule was found to be stable for thermal annealing up to 200°C, VZnHn complexes are stable up to 350°C and HO was found to be stable up to 450°C.

Keywords: ZnO, hydrogen, thermal annealing, kinetic Monte Carlo

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Authors: Arifa Batool, Ghulam Hussain Bhatti, Syed Mujtaba Shah

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Inorganic n-type (TiO2, CdO) and p-type (NiO, CuO) metal oxide nanoparticles were synthesized by a facile wet chemical method at room temperature. The morphological, compositional, structural and optical properties were investigated by scanning electron microscopy, energy dispersive X-ray spectroscopy, FT-IR, XRD analysis, UV/Visible and fluorescence spectroscopy. All semiconducting nanoparticles were photosensitized with Ru (II) based Z907 dye in ethanol solvent by grafting. Grafting of dye on the surface of nanoparticles was confirmed by UV/Visible and FT-IR spectroscopy. The synthesized photo-active nanohybrid was thoroughly blended with P3HT, a solid electrolyte and I-V measurements under solar stimulated radiations 1000 W/m2 (AM 1.5) were recorded. Maximum incident photon to current conversion efficiency (IPCE) of 0.9% was achieved with dye functionalized Z907-TiO2 hybrid, IPCE of 0.72% was achieved with bulk-heterojunction of TiO2-Z907-CuO and IPCE of 0.68% was attained with nanocomposite of TiO2-CdO. TiO2 based Solar cells have maximum Jscvalue i.e.4.63 mA/cm2. Dye-functionalized TiO2-based photovoltaic devices were found more efficient than the reference device but the morphology of the device was a major check in progress.

Keywords: solar cell, bulk heterojunction, nanocomposites, photosensitization, dye sensitized solar cell

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Authors: Seyedmajid Mehrnia, Maximilan Kuhr, Peter F. Pelz

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Molecular Dynamics (MD) simulation is a proven method to inspect behaviours of lubricant oils in nano-scale gaps. However, most MD simulations on tribology have been performed with atomically smooth walls to determine wall slip and friction properties. This study will investigate the effect of porosity, specifically nano-porous walls, on wall slip properties of hydrocarbon oils confined between two walls in a Couette flow. Different pore geometries will be modelled to investigate the effect on wall slip and bulk shear. In this paper, the Polyalphaolefin (PAO) molecules are confined to a stationary and a moving wall. A hybrid force field consisting of different potential energy functions was employed in this MD simulation. Newton’s law defines how those forces will influence the atoms' movements. The interactions among surface atoms were simulated with an Embedded Atom Method (EAM) potential function which can represent the characteristics of metallic arrangements very strongly. We implemented NERD forcefield for intramolecular potential energy function. Also, Lennard-Jones potential was employed for nonbonded intermolecular interaction.

Keywords: slip length, molecular dynamics, critical shear rate, Couette flow

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Authors: Soufiene Ilahi

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Photothermal effect occurs when absorbed light energy that generate a thermal wave that propagate into the sample and surrounding media. Subsequently, the propagation of the vibration of phonons or electrons causes heat transfer. In fact, heat energy is provided by non-radiative recombination process that occurs in semiconductors sample. Three heats sources are identified: surface recombination, bulk recombination and carrier thermalisation. In the last few years, Photothermal Deflection Technique PTD is a nondestructive and accurate technique that prove t ability for electronics properties investigation. In this paper, we have studied the influence of doping on minority carrier lifetime, i.e, nonradiative lifetime, surface and diffusion coefficient. In fact, we have measured the photothermal signal of two sample of GaAs doped with C et Cr.In other hand , we have developed a theoretical model that takes into account of thermal and electronics diffusion equations .In order to extract electronics parameters of GaAs samples, we have fitted the theoretical signal of PTD to the experimental ones. As a results, we have found that nonradiative lifetime is around of 4,3 x 10-8 (±11,24%) and 5 x 10-8 (±14,32%) respectively for GaAs : Si doped and Cr doped. Accordingly, the diffusion coefficient is equal 4,6 *10-4 (± 3,2%) and 5* 10-4 (± 0,14%) foe the Cr, C and Si doped GaAs respectively.

Keywords: nonradiative lifetime, mobility of minority carrier, diffusion length, surface and interface recombination in GaAs

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Authors: Meriem Harmel, Houari Khachai

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The full potential linearized augmented plane wave (FP-LAPW)method within density functional theory is applied to study, for the first time, the structural and electronic properties of CaFI and to compare them with CaFCl and CaFBr, all compounds belonging to the tetragonal PbFCl structure group with space group P4/nmm. We used the generalized gradient approximation (GGA) based on exchange–correlation energy optimization to calculate the total energy and also the Engel– Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. Ground state properties such as the lattice parameters, c/a ratio, bulk modulus, pressure derivative of the bulk modulus and cohesive energy are calculated, as well as the optimized internal parameters, by relaxing the atomic position in the force directions. The variations of the calculated interatomic distances and angles between different atomic bonds are discussed. CaFCl was found to have a direct band gap at whereas CaFBr and BaFI have indirect band gaps. From these computed bands, all three materials are found to be insulators having band gaps of 6.28, 5.46, and 4.50 eV, respectively. We also calculated the valence charge density and the total density of states at equilibrium volume for each compound. The results are in reasonable agreement with the available experimental data.

Keywords: DFT, matlockite, structural properties, electronic structure

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Authors: E. O. Adeleye

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Field experiments were conducted to investigate the effect of soil tillage techniques and poultry manure application on the soil properties and yam (Dioscorea rotundata) performance in Ondo, southwestern Nigeria for two farming seasons. Five soil tillage techniques, namely ploughing (P), ploughing plus harrowing (PH), manual ridging (MR), manual heaping (MH) and zero-tillage (ZT) each combined with and without poultry manure at the rate of 10 tha-1 were investigated. Data were obtained on soil properties, nutrient uptake, growth and yield of yam. Soil moisture content, bulk density, total porosity and post harvest soil chemical characteristics were significantly (p>0.05) influenced by soil tillage-manure treatments. Addition of poultry manure to the tillage techniques in the study increased soil total porosity, soil moisture content and reduced soil bulk density. Poultry manure improved soil organic matter, total nitrogen, available phosphorous, exchangeable Ca, k, leaf nutrients content of yam, yam growth and tuber yield relative to tillage techniques plots without poultry manure application. It is concluded that the possible deleterious effect of tillage on soil properties, growth and yield of yam on an alfisol in southwestern Nigeria can be reduced by combining tillage with poultry manure.

Keywords: poultry manure, tillage, soil chemical properties, yield

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Authors: Mustafa Saeed Omar

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The formula which contains the maximum increase of mean bond length, melting entropy and critical particle radius is used to calculate lattice volume in nanoscale size crystals of Ga₂Se₃. This compound belongs to the binary group of III₂VI₃. The critical radius is calculated from the values of the first surface atomic layer height which is equal to 0.336nm. The size-dependent mean bond length is calculated by using an equation-free from fitting parameters. The size-dependent lattice parameter then is accordingly used to calculate the size-dependent lattice volume. The lattice size in the nanoscale region increases to about 77.6 A³, which is up to four times of its bulk state value 19.97 A³. From the values of the nanosize scale dependence of lattice volume, the nanoscale size dependence of melting temperatures is calculated. The melting temperature decreases with the nanoparticles size reduction, it becomes zero when the radius reaches to its critical value. Bulk melting temperature for Ga₂Se₃, for example, has values of 1293 K. From the size-dependent melting temperature and mean bond length, the size-dependent lattice thermal expansion is calculated. Lattice thermal expansion decreases with the decrease of nanoparticles size and reaches to its minimum value as the radius drops down to about 5nm.

Keywords: Ga₂Se₃, lattice volume, lattice thermal expansion, melting point, nanoparticles

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Authors: Yu Zhang, Il Kim

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Polypeptides with defined peptide sequences illustrate the power of remarkable applications in drug delivery, tissue engineering, sensing and catalysis. Especially the cyclic polypeptides, the distinctive topological architecture imparts many characteristic properties comparing to linear polypeptides. Here, a facile and highly efficient strategy for the synthesis of linear and cyclic polypeptides is reported using N-heterocyclic carbenes (NHCs)-mediated ring-opening polymerization (ROP) of α-amino acid N-carboxyanhydrides (NCA) in the presence or absence of primary amine initiator. The polymerization proceeds rapidly in a quasi-living manner, allowing access to linear and cyclic polypeptides of well-defined chain length and narrow polydispersity, as evidenced by nuclear magnetic resonance spectrum (1H NMR and 13C NMR spectra) and size exclusion chromatography (SEC) analysis. The cyclic architecture of the polypeptides was further verified by matrix-assisted laser desorption ionization-time of flight (MALDI-TOF) mass spectra (MALDI-TOF MS) and electrospray ionization (ESI) mass spectra, as well as viscosity studies. This approach can also simplify workup procedures and make bulk scale synthesis possible, which thereby opens avenues for practical uses in diverse areas, opening up the new generation of polypeptide synthesis.

Keywords: α-amino acid N-carboxyanhydrides, living polymerization, polypeptides, N-heterocyclic carbenes, ring-opening polymerization

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Authors: Jer Ping Ooi, Shah Rizal Bin Kasim, Nor Aini Saidin

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The objective of this study was to synthesize nano-sized β-tricalcium phosphate (β-TCP) powder and assess its cytotoxic effects on human osteoblast (hFOB1.19) by using four cytotoxicity assays, namely, lactose dehydrogenase (LDHe), tetrazolium hydroxide (XTT), neutral red (NR), and sulforhodamine B (SRB) assays. β-tricalcium phosphate (β-TCP) is a calcium phosphate compound commonly used as an implant material. To date, bulk-sized β-TCP is reported to be readily tolerated by the osteogenic cells and body based on in vitro, in vivo experiments and clinical studies. However, to what extent of nano-sized β-TCP will react in models as compared to bulk β-TCP is yet to be investigated. Thus, in this project, the cells were treated with nano β-TCP powder within a range of concentrations from 0 to 1000 μg/mL for 24, 48, and 72 h. The cytotoxicity tests showed that loss of cell viability ( > 50%) was high for hFOB1.19 cells in all assays. Cell cycle and apoptosis analysis of hFOB1.19 cells revealed that 50 μg/mL of the compound led to 30.5% of cells being apoptotic after 72 h of incubation, and the percentage was increased to 58.6% when the concentration was increased to 200 μg/mL. When the incubation time was increased from 24 to 72 h, the percentage of apoptotic cells increased from 17.3% to 58.6% when the hFOB1.19 were exposed with 200 μg/mL of nano β-TCP powder. Thus, both concentration and exposure duration affected the cytotoxicity effects of the nano β-TCP powder on hFOB1.19. We hypothesize that these cytotoxic effects on hFOB1.19 are related to the nano-scale size of the β-TCP.

Keywords: β-tricalcium phosphate, hFOB1.19, adipose-derived mesenchymal stem cells, cytotoxicity

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Authors: Charles Kwasi Antwi, Mohammad Naushad Emmambux, Natalia Rosa-Sibakov

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The consumption of high-fibre snacks is beneficial in reducing the prevalence of most non-communicable diseases and improving human health. However, using high-fibre flour to produce snacks by extrusion cooking reduces the expansion ratio of snacks, thereby decreasing sensory properties and consumer acceptability of the snack. The study determines the effects of adding Viscozyme®-treated sorghum bran on the properties of extruded sorghum snacks with the aim of producing high-fibre expanded snacks with acceptable quality. With a twin-screw extruder, sorghum endosperm flour [by decortication] with and without sorghum bran and with enzyme-treated sorghum bran was extruded at high shear rates with feed moisture of 20%, feed rate of 10 kg/hr, screw speed of 500 rpm, and temperature zones of 60°C, 70°C, 80°C, 140°C, and 140°C toward the die. The expanded snacks that resulted from this process were analysed in terms of their physical (expansion ratio, bulk density, colour profile), chemical (soluble and insoluble dietary fibre), and functional (water solubility index (WSI) and water absorption index (WAI)) characteristics. The expanded snacks produced from refined sorghum flour enriched with Viscozyme-treated bran had similar expansion ratios to refined sorghum flour extrudates, which were higher than those for untreated bran-sorghum extrudate. Sorghum extrudates without bran showed higher values of expansion ratio and low values of bulk density compared to the untreated bran extrudates. The enzyme-treated fibre increased the expansion ratio significantly with low bulk density values compared to untreated bran. Compared to untreated bran extrudates, WSI values in enzyme-treated samples increased, while WAI values decreased. Enzyme treatment of bran reduced particle size and increased soluble dietary fibre to increase expansion. Lower particle size suggests less interference with bubble formation at the die. Viscozyme-treated bran-sorghum composite flour could be used as raw material to produce high-fibre expanded snacks with improved physicochemical and functional properties.

Keywords: extrusion, sorghum bran, decortication, expanded snacks

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Authors: R. E. Fat-Helbary, A. A. Abdel-latief, M. S. Arfa, Alaa Mostafa

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The Egyptian Government proposed a general plan, aiming at constructing new settlements for Nubian in south Aswan in different places around Nasser Lake, one of these settlements in Kurkur area. The Nubian habitations in Wadi Kurkur are located around 30 km southwest of Aswan City. This area are affecting by near distance earthquakes from Kalabsha faults system. The shallow seismic refraction technique was conducted at the study area, to evaluate the soil and rock material quality and geotechnical parameters, in addition to the detection of the subsurface ground model under the study area. The P and S-wave velocities were calculated. The surface layer has P-wave, velocity ranges from 900 m/sec to 1625 m/sec and S-wave velocity ranges from 650 m/sec to 1400 m/sec. On the other hand the bedrock has P-wave velocity ranges from 1300 m/sec to 1980 m/sec and S-wave velocity ranges from 1050 m/sec to1725 m/sec. Measuring Vp and Vs velocities together with bulk density are calculated and used to extract the mechanical properties and geotechnical parameters of the foundation material at the study area. Output of this study is very important for solving the problems, which associated with the construction of various civil engineering purposes, for land use planning and for earthquakes resistant structure design.

Keywords: shallow seismic refraction technique, Kurkur area, p and s-wave velocities, geotechnical parameters, bulk density, Kalabsha faults

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Authors: Forrest Kaatz, Adhemar Bultheel

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Au-Cu and Pt-M (M = Fe, Co, and Ni) nanocluster alloys are currently being investigated worldwide by many researchers for their interesting catalytic and nanophase properties. The low-temperature behavior of the phase diagrams is not well understood for alloys with nanometer sizes and shapes. These systems have similar bulk phase diagrams with the L12 (Au3Cu, Pt3M, AuCu3, and PtM3) structurally ordered intermetallics and the L10 structure for the AuCu and PtM intermetallics. We consider three models for low temperature ordering in the phase diagrams of Au–Cu and Pt–M nanocluster alloys. These models are valid for sizes ~ 5 nm and approach bulk values for sizes ~ 20 nm. We study the phase transition in nanoclusters with cubic, octahedral, and cuboctahedral shapes, covering the compositions of interest. These models are based on studying the melting temperatures in nanoclusters using the regular solution, mixing model for alloys. Experimentally, it is extremely challenging to determine thermodynamic data on nano–sized alloys. Reasonable agreement is found between these models and recent experimental data on nanometer clusters in the Au–Cu and Pt–M nanophase systems. From our data, experiments on nanocubes about 5 nm in size, of stoichiometric AuCu and PtM composition, could help differentiate between the models. Some available evidence indicates that ordered intermetallic nanoclusters have better catalytic properties than disordered ones. We conclude with a discussion of physical mechanisms whereby ordering could improve the catalytic properties of nanocluster alloys.

Keywords: catalytic reactions, gold nanoalloys, phase transitions, platinum nanoalloys

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Authors: Soroush Momeni

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Excellent damping capacity and superelasticity of the bulk NiTi shape memory alloy (SMA) makes it a suitable material of choice for tools in machining process as well as tribological systems. Although thin film of NiTi SMA has a same damping capacity as NiTi bulk alloys, it has a poor mechanical properties and undesirable tribological performance. This study aims at eliminating these application limitations for NiTi SMA thin films. In order to achieve this goal, NiTi thin films were magnetron sputtered as an interlayer between reactively sputtered hard TiCN coatings and hard work tool steel substrates. The microstructure, composition, crystallographic phases, mechanical and tribological properties of the deposited thin films were analyzed by using field emission scanning electron microscopy (FESEM), X-ray diffraction (XRD), nanoindentation, ball–on-disc, scratch test, and three dimensional (3D) optical microscopy. It was found that under a specific coating architecture, the superelasticity of NiTi inter-layer can be combined with high hardness and wear resistance of TiCN protective layers. The obtained results revealed that the thickness of NiTi interlayers is an important factor controlling mechanical and tribological performance of bi-layer composite coating systems.

Keywords: PVD coatings, sliding wear, hardness, tool steel

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Authors: S. Jain, R. Savalia, V. Saini

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A simple, accurate, precise, sensitive and specific RP-HPLC method was developed and validated for simultaneous estimation of Metoprolol Succinate and Olmesartan Medoxomil in bulk and tablet dosage form. The RP-HPLC method has shown adequate separation for Metoprolol Succinate and Olmesartan Medoxomil from its degradation products. The separation was achieved on a Phenomenex luna ODS C18 (250mm X 4.6mm i.d., 5μm particle size) with an isocratic mixture of acetonitrile: 50mM phosphate buffer pH 4.0 adjusted with glacial acetic acid in the ratio of 55:45 v/v. The mobile phase at a flow rate of 1.0ml/min, Injection volume 20μl and wavelength of detection was kept at 225nm. The retention time for Metoprolol Succinate and Olmesartan Medoxomil was 2.451±0.1min and 6.167±0.1min, respectively. The linearity of the proposed method was investigated in the range of 5-50μg/ml and 2-20μg/ml for Metoprolol Succinate and Olmesartan Medoxomil, respectively. Correlation coefficient was 0.999 and 0.9996 for Metoprolol Succinate and Olmesartan Medoxomil, respectively. The limit of detection was 0.2847μg/ml and 0.1251μg/ml for Metoprolol Succinate and Olmesartan Medoxomil, respectively and the limit of quantification was 0.8630μg/ml and 0.3793μg/ml for Metoprolol and Olmesartan, respectively. Proposed methods were validated as per ICH guidelines for linearity, accuracy, precision, specificity and robustness for estimation of Metoprolol Succinate and Olmesartan Medoxomil in commercially available tablet dosage form and results were found to be satisfactory. Thus the developed and validated stability indicating method can be used successfully for marketed formulations.

Keywords: metoprolol succinate, olmesartan medoxomil, RP-HPLC method, validation, ICH

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Authors: C. J. Coetzee, E. Horn

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One of the main challenges in using the Discrete Element Method (DEM) is to specify the correct input parameter values. In general, the models are sensitive to the input parameter values and accurate results can only be achieved if the correct values are specified. For the linear contact model, micro-parameters such as the particle density, stiffness, coefficient of friction, as well as the particle size and shape distributions are required. There is a need for a procedure to accurately calibrate these parameters before any attempt can be made to accurately model a complete bulk materials handling system. Since DEM is often used to model applications in the mining and quarrying industries, a calibration procedure was developed for materials that consist of relatively large (up to 40 mm in size) particles. A coarse crushed aggregate was used as the test material. Using a specially designed large shear box with a diameter of 590 mm, the confined Young’s modulus (bulk stiffness) and internal friction angle of the material were measured by means of the confined compression test and the direct shear test respectively. DEM models of the experimental setup were developed and the input parameter values were varied iteratively until a close correlation between the experimental and numerical results was achieved. The calibration process was validated by modelling the pull-out of an anchor from a bed of material. The model results compared well with experimental measurement.

Keywords: Discrete Element Method (DEM), calibration, shear box, anchor pull-out

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Authors: Alper Taner, Yesim Benal Oztekin, Huseyin Duran

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In this study, an Artificial Neural Network (ANN) was developed in order to classify barley varieties. For this purpose, physical properties of barley varieties were determined and ANN techniques were used. The physical properties of 8 barley varieties grown in Turkey, namely thousand kernel weight, geometric mean diameter, sphericity, kernel volume, surface area, bulk density, true density, porosity and colour parameters of grain, were determined and it was found that these properties were statistically significant with respect to varieties. As ANN model, three models, N-l, N-2 and N-3 were constructed. The performances of these models were compared. It was determined that the best-fit model was N-1. In the N-1 model, the structure of the model was designed to be 11 input layers, 2 hidden layers and 1 output layer. Thousand kernel weight, geometric mean diameter, sphericity, kernel volume, surface area, bulk density, true density, porosity and colour parameters of grain were used as input parameter; and varieties as output parameter. R2, Root Mean Square Error and Mean Error for the N-l model were found as 99.99%, 0.00074 and 0.009%, respectively. All results obtained by the N-l model were observed to have been quite consistent with real data. By this model, it would be possible to construct automation systems for classification and cleaning in flourmills.

Keywords: physical properties, artificial neural networks, barley, classification

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Authors: Hiroyuki Aoki

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Polymeric materials are often used in a form of thin film such as food wrap and surface coating. In such the applications, polymer films thinner than 100 nm have been often used. The thickness of such the ultra-thin film is less than the unperturbed size of a polymer chain; therefore, the polymer chain in an ultra-thin film is strongly constrained. However, the details on the constrained dynamics of polymer molecules in ultra-thin films are still unclear. In the current study, the segmental dynamics of single polymer chain was directly investigated by fluorescence microscopy. The individual chains of poly(alkyl methacrylate) labeled by a perylenediimide dye molecule were observed by a highly sensitive fluorescence microscope in a defocus condition. The translational and rotational diffusion of the center segment in a single polymer chain was directly analyzed. The segmental motion in a thin film with a thickness of 10 nm was found to be suppressed compared to that in a bulk state. The detailed analysis of the molecular motion revealed that the diffusion rate of the in-plane rotation was similar to the thin film and the bulk; on the other hand, the out-of-plane motion was restricted in a thin film. This result indicates that the spatial restriction in an ultra-thin film thinner than the unperturbed chain dimension alters the dynamics of individual molecules in a polymer system.

Keywords: polymer materials, single molecule, molecular motion, fluorescence microscopy, super-resolution techniques

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Authors: Tapas Goswami, Debabrata Goswami

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We have studied the changes in ground state recovery dynamics of IR 144 dye using degenerate transient absorption spectroscopy technique when going from homogeneous solution phase to heterogeneous partially miscible liquid/liquid interface. Towards this aim, we set up a partially miscible liquid/liquid interface in which dye is insoluble in one solvent carbon tetrachloride (CCl₄) layer and soluble in other solvent dimethyl sulphoxide (DMSO). A gradual increase in ground state recovery time of the dye molecule is observed from homogenous bulk solution to more heterogeneous environment interface layer. In the bulk solution charge distribution of dye molecule is in equilibrium with polar DMSO solvent molecule. Near the interface micro transportation of non-polar solvent, CCl₄ disturbs the solvent equilibrium in DMSO layer and it relaxes to a new equilibrium state corresponding to a new charge distribution of dye with a heterogeneous mixture of polar and non-polar solvent. In this experiment, we have measured the time required for the dye molecule to relax to the new equilibrium state in different heterogeneous environment. As a result, dye remains longer time in the excited state such that even it can populate more triplet state. The present study of ground state recovery dynamics of a cyanine dye molecule in different solvent environment provides the important characteristics of effect of solvation on excited life time of a dye molecule.

Keywords: excited state, ground state recovery, solvation, transient absorption

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Authors: Schirin Hanf, Carlos Lizandara-Pueyo, Timmo P. Emmert, Ivana Jevtovikj, Roger Gläser, Stephan A. Schunk

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Metal alkoxides are very versatile precursors for a broad array of complex functional materials. However, metal alkoxides, especially transition metal alkoxides, tend to form oligomeric structures due to the very strong M–O–M binding motif. This fact hinders their facile application in sol-gel-processes and complicates access to complex carbonate or oxidic compounds after hydrolysis of the precursors. Therefore, the development of a synthetic alternative with the aim to grant access to carbonates and hydroxycarbonates from simple metal alkoxide precursors via hydrolysis is key to this project. Our approach involves the reaction of metal alkoxides with unsaturated isoelectronic molecules, such as carbon dioxide. Subsequently, a stoichiometric insertion of the CO₂ into the alkoxide M–O bond takes place and leads to the formation of soluble metal alkyl carbonates. This strategy is a very elegant approach to solubilize metal alkoxide precursors to make them accessible for sol-gel chemistry. After hydrolysis of the metal alkyl carbonates, crystalline metal carbonates, and hydroxycarbonates can be obtained, which were then utilized for the synthesis of Cu/Zn based bulk catalysts for methanol synthesis. Using these catalysts, a comparable catalytic activity to commercially available MeOH catalysts could be reached. Based on these results, a complement for traditional precipitation techniques, which are usually utilized for the synthesis of bulk methanol catalysts, have been found based on an alternative solubilization strategy.

Keywords: metal alkoxides, metal carbonates, metal hydroxycarbonates, CO₂ insertion, solubilization

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Authors: C. S. Saini

Abstract:

The composite flour blend consisting of corn, pearl millet, black gram and wheat bran in the ratio of 80:5:10:5 was taken to prepare the extruded product and their effect on physical properties of extrudate was studied. The extrusion process was conducted in laboratory by using twin screw extruder. The physical characteristics evaluated include lateral expansion, bulk density, water absorption index, water solubility index, rehydration ratio and moisture retention. The Central Composite Rotatable Design (CCRD) was used to decide the level of processing variables i.e. feed moisture content (%), screw speed (rpm), and barrel temperature (oC) for the experiment. The data obtained after extrusion process were analyzed by using response surface methodology. A second order polynomial model for the dependent variables was established to fit the experimental data. The numerical optimization studies resulted in 127°C of barrel temperature, 246 rpm of screw speed, and 14.5% of feed moisture as optimum variables to produce acceptable extruded product. The responses predicted by the software for the optimum process condition resulted in lateral expansion 126 %, bulk density 0.28 g/cm3, water absorption index 4.10 g/g, water solubility index 39.90 %, rehydration ratio 544 % and moisture retention 11.90 % with 75 % desirability.

Keywords: black gram, corn flour, extrusion, physical characteristics

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