Search results for: quantum chemical investigation

Authors: Fatimh Alshahri, Muna Alqahtani

Abstract:

The specific activities of 238U, 226Ra, 40K and 222Rn in chemical fertilizers were measured using gamma ray spectrometer and Cr-39 detector. In this study 21 chemical fertilizers were collected from Eastern Saudi Arabia markets. The specific activities of 238U ranged from 23 ± 0.5 to 3900 ± 195 Bq kgˉ¹, 226Ra ranged from 5.6 ± 2.8 to 392 ± 18 Bq kgˉ¹ and 40K ranged from 18.4 ± 3 to 16476 ± 820 Bq kgˉ¹. The radon concentrations and the radon exhalation rates were found to vary from 3.2 ± 1.2 to 1531.6 ± 160 Bq mˉ³ and from 1.6 to 773.7 mBq mˉ² hˉ¹, respectively. Radium equivalent activities (Raeq) were calculated for the analyzed samples to assess the radiation hazards arising due to the use of these chemical fertilizers in the agriculture soil. The Raeq for Six local samples (NPK and SSP) and one imported sample (SOP) were greater than the acceptable value 370 Bq kgˉ¹. The total air absorbed doses rates in air 1 m above the ground (D) were calculated for all samples. All samples, except one imported granule sample (DAP), were higher than the estimated average global terrestrial radiation of 55 nGy hˉ¹. The highest annual effective dose was in TSP fertilizers (2.1 mSvyˉ¹). The results show that the local TSP, imported SOP and local NPK (sample 13) fertilizers were unacceptable for use as fertilizers in agricultural soil. Furthermore, the toxic elements and trace metals (Pb, Cd, Cr, Co, Ni, Hg and As) were determined using atomic absorption spectrometer. The concentrations of chromium in chemical fertilizers were higher than the global values.

Keywords: chemical fertilizers, 238U, 222Rn, trace metals, Saudi Arabia

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Authors: Rachid El Aidani, Phuong Nguyen-Tri, Toan Vu-Khanh

Abstract:

The filter media in synthetic fibre is the most geotextile materials used in aerosol and drainage filtration, particularly for buildings soil reinforcement in civil engineering due to its appropriated properties and its low cost. However, the current understanding of the durability and stability of this material in real service conditions, especially under severe long-term conditions are completely limited. This study has examined the effects of the chemical aging of a filter media in polyester non-woven under different temperatures (50, 70 and 80˚C) and pH (2. 7 and 12). The effect of aging conditions on mechanical properties, morphology, permeability, thermal stability and molar weigh changes is investigated. The results showed a significant reduction of mechanical properties in term of tensile strength, puncture force and tearing forces of the filter media after chemical aging due to the chemical degradation. The molar mass and mechanical properties changes in different temperature and pH showed a complex dependence of material properties on environmental conditions. The SEM and AFM characterizations showed a significant impact of the thermal aging on the morphological properties of the fibers. Based on the obtained results, the lifetime of the material in different temperatures was determined by the use of the Arrhenius model. These results provide useful information to better understand phenomena occurring during chemical aging of the filter media and may help to predict the service lifetime of this material in real used conditions.

Keywords: nonwoven membrane, chemical aging, mechanical properties, lifetime, filter media

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Authors: Anupama Sekhar, Preeti Saryan, Vinita Gowda

Abstract:

Plants, due to their sedentary lifestyle, have evolved mechanisms to synthesize a huge diversity of complex, specialized chemical metabolites, a majority of them being volatile organic compounds (VOCs). These VOCs are heavily involved in their biotic and abiotic interactions. Since chemical composition could be under the same selection processes as other morphological characters, we test if VOCs can be used to taxonomically distinguish species in the well-studied, fragrant ginger genus -Hedychium (Zingiberaceae). We propose that variations in the volatile profiles are suggestive of adaptation to divergent environments, and their presence could be explained by either phylogenetic conservatism or ecological factors. In this study, we investigate the volatile chemistry within Hedychium, which is endemic to Asian palaeotropics. We used an unsupervised clustering approach which clearly distinguished most taxa, and we used ancestral state reconstruction to estimate phylogenetic signals and chemical trait evolution in the genus. We propose that taxonomically, the chemical composition could aid in species identification, especially in species complexes where taxa are not morphologically distinguishable, and extensive, targeted chemical libraries will help in this effort.

Keywords: chemotaxonomy, dynamic headspace sampling, floral fragrance, floral volatile evolution, gingers, Hedychium

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Authors: Valentina V. Goftman, Vladislav A. Pankratov, Alexey V. Markin, Tangi Aubert, Zeger Hens, Sarah De Saeger, Irina Yu. Goryacheva

Abstract:

The most important requirements for biochemical applicability of quantum dots (QDs) are: 1) the surface cap should render intact or improved optical properties; 2) mono-dispersion and good stability in aqueous phase in a wide range of pH and ionic strength values; 3) presence of functional groups, available for bioconjugation; 4) minimal impact from the environment on the QDs’ properties and, vice versa, minimal influence of the QDs’ components on the environment; and 5) stability against chemical/biochemical/physical influence. The latter is especially important for in vitro and in vivo applications. For example, some physical intracellular delivery strategies (e.g., electroporation) imply a rapid high-voltage electric field impulse in order to temporarily generate hydrophilic pores in the cell plasma membrane, necessary for the passive transportation of QDs into the cell. In this regard, it is interesting to investigate how different capping layers, which can provide high stability and sufficient fluorescent properties of QDs in a water solution, behave under these abnormal conditions. In this contribution, hydrophobic core-shell CdSe/CdS/CdZnS/ZnS QDs (λem=600 nm), produced by means of the Successive Ion Layer Adsorption and Reaction (SILAR) technique, were transferred to a water solution using two of the most commonly used methods: (i) encapsulation in an amphiphilic brush polymer based on poly(maleic anhydride-alt-1-octadecene) (PMAO) modified with polyethylene glycol (PEG) chains and (ii) silica covering. Polymer encapsulation preserves the initial ligands on the QDs’ surface owing to the hydrophobic attraction between the hydrophobic groups of the amphiphilic molecules and the surface hydrophobic groups of the QDs. This covering process allows maintaining the initial fluorescent properties, but it leads to a considerable increase of the QDs’ size. However, covering with a silica shell, by means of the reverse microemulsion method, allows maintaining both size and fluorescent properties of the initial QDs. The obtained water solutions of polymer covered and silica-coated QDs in three different concentrations were exposed to a low-voltage electric field for a short time and the fluorescent properties were investigated. It is shown that the PMAO-PEG polymer acquires some additional charges in the presence of the electric field, which causes repulsion between the polymer and the QDs’ surface. This process destroys the homogeneity of the whole amphiphilic shell and it dramatically decreases the fluorescent properties (dropping to 10% from its initial value) because of the direct contact of the QDs with the strongly oxidative environment (water). In contrast, a silica shell possesses dielectric properties which allow retaining 90% of its initial fluorescence intensity, even after a longer electric impact. Thus, silica shells are clearly a preferable covering for bio-application of QDs, because – besides the high uniform morphology, controlled size and biocompatibility – it allows protecting QDs from oxidation, even under the influence of an electric field.

Keywords: electric field, polymer coating, quantum dots, silica covering, stability

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Authors: Salamatu Sani

Abstract:

This study is an investigation of how code-mixing manifests in the language development of a Nigerian child, especially in the Hausa speaking environment. It is hinged on the fact that the environment influences the first language acquired by a child regardless of the cultural and/or linguistic background of the parents. The child under investigation has been subjected to close monitoring on her speech hitherto. It is a longitudinal study covering a period of twelve months (January 2018 to December 2018); that was when the subject was between twenty-four and thirty months of age. The speeches have been recorded by means of a tape recorder, video, and a diary. The study employs as a theoretical framework, emergentism, which is an eclectic of the behaviourist and the mentalist theories to the study of language development, for analysis. This is in agreement with the positions of Skinner and Watson. Sequel to this investigation, it was discovered the environment is a major factor that influences the exposure of a child to a language more than the other factors and that, if a child is exposed to more than one language, there is a great tendency for such a child to code-mix and code-switch in her speech production. The child under investigation, in spite of the linguistic background of her parents, speaks the Hausa Language much better than the other languages around her though with remarkable code-mixing with other languages around her such as English and Ebira languages. The study concludes that although a child is born with the innate ability to acquire a particular language, the environment plays a key role to trigger the innate ability and consequently, the child is exposed to the acquisition of the dominant language around her at a particular given time.

Keywords: bilingual, code-mixing, emergentism, environment, Hausa

Procedia PDF Downloads 161

Authors: A. Abdenbi, B. Dennai, B. Touati, M. Bouaaza, A. Saad

Abstract:

The essential oils of many plants have become popular in recent years and their bioactive principles have recently won several industry sectors, however their use as antibacterial and anti fungal agents has been reported. This study focuses on the physico chemical and phyto chemical with a study of the antimicrobial activity of essential oils of aromatic and medicinal plant of southwest Algeria, this essential oil was obtained by hydro-distillation of aerial parts of Cotula cinerea, belonging to the Asteraceae family, it is very extensive in the spring season in a region called Kenadza road, located 12km from Bechar. Variable anti fungal activity of the essential oil of Cotula cinerea (yield 2%) were revealed about four fungal strains, the minimum inhibitory concentrations of essential oils were determined by the method of dilution in agar. Significant fungal sensitivity of Penicillium sp with an inhibition of 32.3 mm area.

Keywords: Cotula cinerea, essential oil, physico- chemical analysis and phyto- chemical, anti fungal power

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Authors: Rachid El Aidani, Phuong Nguyen-Tri, Toan Vu-Khanh

Abstract:

The filter media in synthetic fibre is the most geotextile materials used in aerosol and drainage filtration, particularly for buildings soil reinforcement in civil engineering due to its appropriated properties and its low cost. However, the current understanding of the durability and stability of this material in real service conditions, especially under severe long-term conditions are completely limited. This study has examined the effects of the chemical aging of a filter media in polyester nonwoven under different temperatures (50, 70 and 80˚C) and pH (2. 7 and 12). The effect of aging conditions on mechanical properties, morphology, permeability, thermal stability and molar weigh changes is investigated. The results showed a significant reduction of mechanical properties in term of tensile strength, puncture force and tearing forces of the filter media after chemical aging due to the chemical degradation. The molar mass and mechanical properties changes in different temperature and pH showed a complex dependence of material properties on environmental conditions. The SEM and AFM characterizations showed a significant impact of the thermal aging on the morphological properties of the fibres. Based on the obtained results, the lifetime of the material in different temperatures was determined by the use of the Arrhenius model. These results provide useful information to better understand phenomena occurring during chemical aging of the filter media and may help to predict the service lifetime of this material in real used conditions.

Keywords: nonwoven membrane, chemical aging, mechanical properties, lifetime, filter media

Procedia PDF Downloads 348

Authors: Parastou Kharazmi

Abstract:

Failure and leakage of metallic components because of corrosion in infrastructure structures is a considerably problematic and expensive issue and the traditional solution of replacing the component is costly and time-consuming. Rehabilitation techniques by using advanced polymeric materials are an alternative solution towards this problem. This paper provides a summary of analyses on relined rehabilitated metallic samples after exposure in practice and real condition to study the composite material performance when it is exposed to water, heat and chemicals in real condition. The study was carried out by using different test methods such as microscopy, thermal and chemical as well as mechanical analyses.

Keywords: composite, material, rehabilitation, structure

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Authors: Muhammad Munawar

Abstract:

Pavement destruction is normally associated with the horizontal relocation of subgrade because of pavement engrossing water and inordinate avoidance and differential settlement of material underneath the pavement. The aim of the research is to study the effect of the additives (rockdust) on the stability and the increase of bearing capacity of selected soils in Mardan City. The physical, chemical and designing properties of soil were contemplated, and the soil was treated with added admixture rockdust with the goal of stabilizing the local soil. The stabilization or modification of soil is done by blending of rock dust to soils in the scope of 0 to 85% by the rate increment of 5%, 10%, and 15% individually. The following test was done for treated sample: Atterberg limits (liquid limit, plasticity index, plastic limit), standard compaction test, the California bearing test and the direct shear test. The results demonstrated that the gradation of soil is narrow from the particle size analysis. Plasticity index (P.I), Liquid limit (L.L) and plastic limit (P.L) were shown reduction with the addition of Rock dust. It was concluded that the maximum dry density is increasing with the addition of rockdust up to 10%, beyond 10%, it shows reduction in their content. It was discovered that the Cohesion C diminished, the angle of internal friction and the California bearing ratio (C.B.R) was improved with the addition of Rock dust. The investigation demonstrated that the best stabilizer for the contextual investigation (Toru road Mardan) is the rock dust and the ideal dosage is 10 %.

Keywords: rockdust, stabilization, modification, CBR

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Authors: Omar Omar, Yuan Jun, Hong Jinghua, Jin Chuanhong

Abstract:

In this work molybdenum dioxide (MoO2) and sulphur powders are used to grow MoS2 mono layers at elevated temperatures T≥800 °C. Centimetre scale continues thin films with grain size up to 410 µm have been grown using chemical vapour deposition. To our best knowledge, these domains are the largest that have been grown so far. Advantage of our approach is not only because of the high quality films with large domain size one can produce, but also the procedure is potentially less hazardous than other methods tried. The thin films have been characterized using transmission electron microscopy (TEM), atomic force microscopy (AFM) and Raman spectroscopy.

Keywords: molybdenum disulphide (MoS2), monolayers, chemical vapour deposition (CVD), growth and characterization

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Authors: K. Fyad, A. Cheriti, Y. Bourmita, N. Belboukhari

Abstract:

Many industries are involved by using essential oils such as food, flavour, and beverage, pharmaceutical, cosmetic and fragrance. Apiaceae species are usually herbs, rarely schrubs characterized particularly by its inflorescence typical umbel. Many species of this family have been widely used in folk medicine throughout the world. The most characteristic natural compounds in this family are the essential oils secreted in schizogenous canals in all organs with remarkable variability chemical composition. As a part of our investigation into medicinal plants growing in Algerian Sahara. In this study, we investigate the chemical composition of the essential oils extracted from two Apiaceae species: Foeniculum vulgare Miller and Carum carvi L cultivated in the Sahara. The plants were selected on the basis of their use by local people to treat infectious diseases as determined in our previous ethnopharmacological study. Wild samples of Foeniculum vulgare Miller and Carum carvi L cultivated in an experimental field at the university. The harvest was made during the year 2011 according to the growth cycle stage of the plants. The essential oils of different fresh aerial parts, obtained by hydrodistillation were analysed by GC. The results showed that the essential oils yields are not uniform among the different cycle stage. The percentage of components is significantly affected by the harvesting period of the plant material.

Keywords: essential oils, Apiaceae, growth cycle, Sahara, GC

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Authors: Tadesse Desta Gidey, Gebregziabher Kahsay, Pooran Singh

Abstract:

This work focuses on the theoretical investigation of the coexistence of superconductivity and Spin Density Wave (SDW)in Ferropnictide Ba₁₋ₓKₓFe₂As₂. By developing a model Hamiltonian for the system and by using quantum field theory Green’s function formalism, we have obtained mathematical expressions for superconducting transition temperature TC), spin density wave transition temperature (Tsdw), superconductivity order parameter (Sc), and spin density wave order parameter (sdw). By employing the experimental and theoretical values of the parameters in the obtained expressions, phase diagrams of superconducting transition temperature (TC) versus superconducting order parameter (Sc) and spin density wave transition temperature (Tsdw), versus spin density wave order parameter (sdw) have been plotted. By combining the two phase diagrams, we have demonstrated the possible coexistence of superconductivity and spin density wave (SDW) in ferropnictide Ba1−xKxFe2As2.

Keywords: Superconductivity, Spin density wave, Coexistence, Green function, Pnictides, Ba₁₋ₓKₓFe₂As₂

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Authors: Grazia Disciglio, Annalisa Tarantino, Emanuele Tarantino

Abstract:

The production system of Foggia province (Apulia, Southern Italy) is characterized by the presence of numerous agro-food industries whose activities include the processing of vegetables products that release large quantities of wastewater. The reuse in agriculture of these wastewaters offers the opportunity to reduce the costs of their disposal and minimizing their environmental impact. In addition, in this area, which suffers from water shortage, the use of agro-industrial wastewater is essential in the very intensive irrigation cropping systems. The present investigation was carried out in years 2009 and 2010 to monitor the physico-chemical and microbiological characteristics of the industrial wastewater (IWW) from the secondary treatment plant of the 'Industrial Area of Foggia'. The treatment plant released on average about 567,000 m3y-1 of IWW, which distribution was not uniform over the year. The monthly values were about 250,000 m3 from November to June and about 90,000 m3 from July to October. The obtained results revealed that IWW was characterized by low values of Total Suspended Solids (TSS), Biological Oxygen Demand (BOD), Chemical Oxygen Demand (COD), Electrical Conductivity (EC) and Sodium Absorption Rate (SAR). An occasional presence of heavy metal and high concentration of total phosphorus, total nitrogen, ammoniacal nitrogen and microbial organisms (Escherichia coli and Salmonella) were observed. Due to the presence of this pathogenic microorganisms and sometimes of heavy metals, which may raise sanitary and environmental problems in order to the possible irrigation reuse of this IWW, a tertiary treatment of wastewater based on filtration and disinfection in line are recommended. Researches on the reuse of treated IWW on crops (olive, artichoke, industrial tomatoes, fennel, lettuce etc.) did not show significant differences among the irrigated plots for most of the soil and yield characteristics.

Keywords: agroindustrial wastewater, irrigation, microbiological characteristic, physico-chemical characteristics

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Authors: M. Mojaddam, M. Araei, T. Saki Nejad, M. Soltani Howyzeh

Abstract:

In order to study the effect of different levels of triple super phosphate chemical fertilizer and biological phosphate fertilizer (fertile 2) on some morphological traits of corn this research was carried out in Ahvaz in 2002 as a factorial experiment in randomized complete block design with 4 replications.) The experiment included two factors: first, biological phosphate fertilizer (fertile 2) at three levels of 0, 100, 200 g/ha; second, triple super phosphate chemical fertilizer at three levels of 0, 60, 90 kg/ha of pure phosphorus (P2O5). The obtained results indicated that fertilizer treatments had a significant effect on some morphological traits at 1% probability level. In this regard, P2B2 treatment (100 g/ha biological phosphate fertilizer (fertile 2) and 60 kg/ha triple super phosphate fertilizer) had the greatest plan height, stem diameter, number of leaves and ear length. It seems that in Ahvaz weather conditions, decrease of consumption of triple superphosphate chemical fertilizer to less than a half along with the consumption of biological phosphate fertilizer (fertile 2) is highly important in order to achieve optimal results. Therefore, it can be concluded that biological fertilizers can be used as a suitable substitute for some of the chemical fertilizers in sustainable agricultural systems.

Keywords: biological phosphate fertilizer (fertile 2), triple super phosphate, corn, morphological traits

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Authors: Hande Taşdemir, Meral Şahin, Mehmet Saçak

Abstract:

Conductive composite materials obtained by physical or chemical mixing of two or more components having conducting and insulating properties have been increasingly attracted. Kaolinite in kaolin clays is one of silicates with two layers of molecular sheets of (Si2O5)2− and [Al2(OH)4]2+ with the chemical composition Al2Si2O5(OH)4. The most abundant hydrophillic kaolinite is extensively used in industrial processes and therefore it is convenient for the preparation of organic/inorganic composites. In this study, conductive poly(N-ethylaniline)/kaolinite composite was prepared by chemical polymerization of N-ethyl aniline in the presence of kaolinite particles using ammonium persulfate as oxidant in aqueous acidic medium. Poly(N-ethylaniline) content and conductivity of composite prepared were systematically investigated as a function of polymerization conditions such as ammonium persulfate, N-ethyl aniline and HCl concentrations. Poly(N-ethylaniline) content and conductivity of composite increased with increasing oxidant and monomer concentrations up to 0.1 M and 0.2 M, respectively, and decreased at higher concentrations. The maximum yield of polymer in the composite (15.0%) and the highest conductivity value of the composite (5.0×10-5 S/cm) was achieved by polymerization for 2 hours at 20°C in HCl of 0.5 M. The structure, morphological analyses and thermal behaviours of poly(N-ethylaniline)/kaolinite composite were characterized by FTIR and XRD spectroscopy, SEM and TGA techniques.

Keywords: kaolinite, poly(N-ethylaniline), conductive composite, chemical polymerization

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Authors: M. Abdullah Al Faruque, Rechana Remadevi, Abu Naser M. Ahsanul Haque, Joselito Razal, Xungai Wang, Maryam Naebe

Abstract:

Generally, the colouration of textile fibres is performed by using synthetic colourants in dope dyeing or conventional dyeing methods. However, the toxic effect of some synthetic colorants due to long-term exposure can cause several health threats including cancer, asthma and skin diseases. Moreover, in colouration process, these colourants not only consume a massive amount of water but also generates huge proportion of wastewater to the environment. Despite having the environmentally friendly characteristics, current natural colourants have downsides in their yield and need chemical extraction processes which are water consuming as well. In view of this, the present work focuses to develop a chemical-free biocompatible and natural pigment based colouration technique to colour regenerated fibres. Waste alpaca fibre was used as a colourant and the colour properties, as well as the mechanical properties, of the regenerated fibres were investigated. The colourant from waste alpaca was fabricated through mechanical milling process and it was directly applied to the polyacrylonitrile (PAN) dope solution in different ratios of alpaca: PAN (10:90, 20:80, 30:70). The results obtained from the chemical structure characterization suggested that all the coloured regenerated fibres exhibited chemical functional groups of both PAN and alpaca. Furthermore, the color strength was increased gradually with the increment of alpaca content and showed excellent washing fastness properties. These results reveal a potential new pathway for chemical-free dyeing technique for fibres with improved properties.

Keywords: alpaca, chemical-free coloration, natural colorant, polyacrylonitrile, water consumption, wet spinning

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Authors: Shabnam, Jagdeep Kumar

Abstract:

Because of the impact of their greater surface area and smaller quantum sizes in comparison with other metal atoms or bulk metals, metal nanoparticles, such as those formed of gold, exhibit a variety of unusual chemical and physical properties. The size- and shape-dependent properties of gold nanoparticles (GNPs) are particularly notable. Metal nanoparticles have received a lot of attention due to their unique properties and exciting prospective uses in photonics, electronics, biological sensing, and imaging. The latest developments in GNP synthesis are discussed in this review. Green chemistry measures were used to assess the production of gold nanoparticles, with a focus on Process Mass Intensity (PMI). Based on these measurements, opportunities for improving synthetic approaches were found. With PMIs that were often in the thousands, solvent usage was found to be the main obstacle for nanoparticle synthesis, even ones that were otherwise considered to be environmentally friendly. Since ligated metal nanoparticles are the most industrially relevant but least environmentally friendly, their synthesis by arrested precipitation was chosen as the best chance for significant advances. Gold nanoparticles of small sizes and bio-stability are produced biochemically, and they are used in many biological applications.

Keywords: gold, nanoparticles, green synthesis, AuNP

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Authors: Saurabh Basu, Sudin Ganguly

Abstract:

Conductance in graphene nanoribbons (GNR) in presence of magnetic (for example, Iron) and non-magnetic (for example, Gold) adatoms are explored theoretically within a Kane-Mele model for their possible spintronic applications and topologically non-trivial properties. In our work, we have considered the magnetic adatoms to induce a Rashba spin-orbit coupling (RSOC) and an exchange bias field, while the non-magnetic ones induce an RSOC and an intrinsic spin-orbit (SO) coupling. Even though RSOC is present in both, they, however, represent very different physical situations, where the magnetic adatoms do not preserve the time reversal symmetry, while the non-magnetic case does. This has important implications on the topological properties. For example, the non-magnetic adatoms, for moderately strong values of SO, the GNR denotes a quantum spin Hall insulator as evident from a 2e²/h plateau in the longitudinal conductance and presence of distinct conducting edge states with an insulating bulk. Since the edge states are protected by time reversal symmetry, the magnetic adatoms in GNR yield trivial insulators and do not possess any non-trivial topological property. However, they have greater utility than the non-magnetic adatoms from the point of view of spintronic applications. Owing to the broken spatial symmetry induced by the presence of adatoms of either type, all the x, y and z components of the spin-polarized conductance become non-zero (only the y-component survives in pristine Graphene owing to a mirror symmetry present there) and hence become suitable for spintronic applications. However, the values of the spin polarized conductances are at least two orders of magnitude larger in the case of magnetic adatoms than their non-magnetic counterpart, thereby ensuring more efficient spintronic applications. Further the applications are tunable by altering the adatom densities.

Keywords: magnetic and non-magnetic adatoms, quantum spin hall phase, spintronic applications, spin polarized conductance, time reversal symmetry

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Authors: Fatimah Zawani Abdullah, Shereena Mohd Arif, Nurul Malim

Abstract:

The study of molecular similarity search in chemical database is increasingly widespread, especially in the area of drug discovery. Similarity search is an application in the field of Chemoinformatics to measure the similarity between the molecular structure which is known as the query and the structure of chemical compounds in the database. Similarity search is also one of the approaches in virtual screening which involves computational techniques and scoring the probabilities of activity. The main objective of this work is to determine the best fingerprint when compared to the other five fingerprints selected in this study using PubChem chemical dataset. This paper will discuss the similarity searching process conducted using 6 types of descriptors, which are ECFP4, ECFC4, FCFP4, FCFC4, SRECFC4 and SRFCFC4 on 15 activity classes of PubChem dataset using Tanimoto coefficient to calculate the similarity between the query structures and each of the database structure. The results suggest that ECFP4 performs the best to be used with Tanimoto coefficient in the PubChem dataset.

Keywords: 2D fingerprints, Tanimoto, PubChem, similarity searching, chemoinformatics

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Authors: Y. Shiren, M. Masuzawa, H. Ohkura, T. Yamagata, Y. Aman, N. Kobayashi

Abstract:

An important problem for the CaSO4/CaSO4･1/2H2O Chemical heat pump (CHP) is that the material is deactivated through repetitive reaction between hydration and dehydration in which the crystal phase of the material is transformed from III-CaSO4 to II-CaSO4. We investigated suppression on the phase change by adding a sulfated compound. The most effective material was MgSO4. MgSO4 doping increased the durability of CaSO4 in the actual CHP repetitive cycle of hydration/dehydration to 3.6 times that of undoped CaSO4. The MgSO4-doped CaSO4 showed a higher phase transition temperature and activation energy for crystal transformation from III-CaSO4 to II-CaSO4. MgSO4 doping decreased the crystal lattice size of CaSO4･1/2H2O and II-CaSO4 to smaller than that of undoped CaSO4. Modification of the crystal structure is considered to be related to the durability change in CaSO4 resulting from MgSO4 doping.

Keywords: CaSO4, chemical heat pump, durability of chemical heat storage material, heat storage

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Authors: F.I. Adeosun, A.A. Idowu, D.O. Odulate,

Abstract:

The aims of carrying out this experiment were to determine the water quality and to investigate if the various human and ecological activities around the river have any effect on the physico-chemical parameters of the river’s resources with a view to effectively utilizing these resources. Water samples were collected from two stations on the surface water of Lower Ogun River Akomoje biweekly for a period of 5 months (January to May, 2011). Results showed that temperature ranged between 24.0-30.7oC, transparency (0.53-1.00 m), depth (1.0-3.88 m), alkalinity (4.5-14.5 mg/l), nitrates (0.235-5.445 mg/l), electrical conductivity (140-190µS/cm), dissolved oxygen (4.12-5.32 mg/l), phosphates (0.02 mg/l-0.7 5 mg/l) and total dissolved solids (70-95).The parameters at the deep end (station A) accounted for the bulk of the highest values; there was however no significant differences between the stations at P˂0.05 with the exception of transparency, depth, total dissolved solids and electrical conductivity. The phosphate value was relatively low which accounted for the low productivity and high transparency. The results obtained from the physico-chemical parameters agreed with the limits set by both national and international bodies for drinking and fish growth. It was however observed that during the period of data collection, catch was low and this could be attributed to low level of primary productivity due to the quality of physico-chemical parameters of the water. It is recommended that the agencies involved in the management of the river should put the right policies in place that will effectively enhance proper exploitation of the water resources. More research should also be carried out on the physico-chemical parameters since this work only studied the water for five months.

Keywords: physical, chemical, parameters, water quality, Ogunriver

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Authors: Sujeeta Karki, Jeeban Poudel, Ja Hyung Choi, Sea Cheon Oh

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A lab-scale fluidized bed was used for the study of sewage sludge, a non-lignocellulosic biomass, torrefaction. The influence of torrefaction temperature ranging from 200–350 °C and residence time of 0–50 minutes on the physical and chemical properties of the torrefied product was investigated. Properties of the torrefied product were analyzed on the basis of degree of torrefaction, ultimate and proximate analysis, gas analysis and chemical exergy. The degree of torrefaction and chemical exergy had a positive influence on increasing the torrefaction temperature. Moreover, the effect of torrefaction temperature and residence time on the elemental variation of sewage sludge exhibited an increase in the weight percentage of carbon while the content of H/C and O/C molar ratios decreased. The product gas emitted during torrefaction was analyzed to study the pathway of hydrocarbons and oxygen-containing compounds. The compounds with oxygen were emitted at higher temperatures in contrast to hydrocarbon gases. An attempt was made to obtain the chemical exergy of sewage sludge. In addition, the study of various correlations for predicting the calorific value of torrefied sewage sludge was made.

Keywords: chemical exergy, degree of torrefaction, fluidized bed, higher heating value (HHV), O/C and H/C molar ratios, sewage sludge

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Authors: Gobinathan Devathasan, Kezia Devathasan

Abstract:

Objective: To improve the current modified Broca-Wernicke-Lichtheim-Kussmaul speech schema and provide insight into autism. Methods: We reviewed the pertinent literature. Current findings, involving Brodmann areas 22, 46, 9,44,45,6,4 are based on neuropathology and functional MRI studies. However, in primary autism, there is no lucid explanation and changes described, whether neuropathology or functional MRI, appear consequential. Findings: We forward an enhanced model which may explain the enigma related to autism. Vowel output is subcortical and does need cortical representation whereas consonant speech is cortical in origin. Left lateralization is needed to commence the circuitry spin as our life have evolved with L-amino acids and left spin of electrons. A fundamental species difference is we are capable of three syllable-consonants and bi-syllable expression whereas cetaceans and songbirds are confined to single or dual consonants. The 4 key sites for speech are superior auditory cortex, Broca’s two areas, and the supplementary motor cortex. Using the Argand’s diagram and Reimann’s projection, we theorize that the Euclidean three dimensional synaptic neuronal circuits of speech are quantized to coherent waves, and then decoherence takes place at area 6 (spherical representation). In this quantum state complex, 3-consonant languages are instantaneously integrated and multiple languages can be learned, verbalized and differentiated. Conclusion: We postulate that evolutionary human speech is elevated to quantum interaction unlike cetaceans and birds to achieve the three consonants/bi-syllable speech. In classical primary autism, the sudden speech switches off and on noted in several cases could now be explained not by any anatomical lesion but failure of coherence. Area 6 projects directly into prefrontal saccadic area (8); and this further explains the second primary feature in autism: lack of eye contact. The third feature which is repetitive finger gestures, located adjacent to the speech/motor areas, are actual attempts to communicate with the autistic child akin to sign language for the deaf.

Keywords: quantum neuronal paradigm, cetaceans and human speech, autism and rapid magnetic stimulation, coherence and decoherence of speech

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Authors: Feng Yin

Abstract:

Clouds are inevitable contaminants in optical satellite imagery, and prevent the satellite imaging systems from acquiring clear view of the earth surface. The presence of clouds in satellite imagery bring negative influences for remote sensing land resources investigation. As a consequence, detecting the locations of clouds in satellite imagery is an essential preprocessing step, and further remove the existing clouds is crucial for the application of imagery. In this paper, a multi-temporal based satellite imagery cloud detection and removal method is proposed, which will be used for large-scale land resource investigation. The proposed method is mainly composed of four steps. First, cloud masks are generated for cloud contaminated images by single temporal cloud detection based on multiple spectral features. Then, a cloud-free reference image of target areas is synthesized by weighted averaging time-series images in which cloud pixels are ignored. Thirdly, the refined cloud detection results are acquired by multi-temporal analysis based on the reference image. Finally, detected clouds are removed via multi-temporal linear regression. The results of a case application in Hubei province indicate that the proposed multi-temporal cloud detection and removal method is effective and promising for large-scale land resource investigation.

Keywords: cloud detection, cloud remove, multi-temporal imagery, land resources investigation

Procedia PDF Downloads 279

Authors: N. I. Kargin, G. K. Safaraliev, A. S. Gusev, A. O. Sultanov, N. V. Siglovaya, S. M. Ryndya, A. A. Timofeev

Abstract:

In this paper, an experimental and theoretical study of the processes of mesoporous silicon carbonization during the formation of buffer layers for the subsequent epitaxy of 3C-SiC films and related wide-band-gap semiconductors is performed. Experimental samples were obtained by the method of chemical vapor deposition and investigated by scanning electron microscopy. Analytic expressions were obtained for the effective diffusion factor and carbon atoms diffusion length in a porous system. The proposed model takes into account the processes of Knudsen diffusion, coagulation and overgrowing of pores during the formation of a silicon carbide layer.

Keywords: silicon carbide, porous silicon, carbonization, electrochemical etching, diffusion

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Authors: Ishraq M. Anjum

Abstract:

Distributed Bragg reflectors are used in vertical-cavity surface-emitting lasers (VCSELs) in order to achieve very high reflectivity. Use of metamaterial in place of distributed Bragg reflector can reduce the device size significantly. A silicon-based metamaterial near perfect reflector is designed to be used in place of distributed Bragg reflectors in VCSELs. Mie resonance in dielectric microparticles is exploited in order to design the metamaterial. A reflectivity of 98.31% is achieved using finite-difference time-domain method. An 808nm double intra-cavity contacted VCSEL structure with 1.5 λ cavity is proposed using this metamaterial near perfect reflector. The active region is designed to be composed of seven GaAs/AlGaAs quantum wells. Upon numerical investigation of the designed VCSEL structure, the threshold current is found to be 2.96 mA at an aperture of 40 square micrometers and the maximum output power is found to be 71 mW at a current of 141 mA. Miniaturization of conventional VCSELs is possible using this design.

Keywords: GaAs, LASER, metamaterial, VCSEL, vertical cavity surface emitting laser

Procedia PDF Downloads 182

Authors: Emad Hafez, Mahmoud Seleiman

Abstract:

Two field experiments were carried out in order to investigate the effect of chemical inducers [benzothiadiazole 0.9 mM L-1, oxalic acid 1.0 mM L-1, salicylic acid 0.2 mM L-1] on physiological and technological traits as well as on yields and antioxidant enzyme activities of barley grown under abiotic stress (i.e. water surplus and deficit conditions). Results showed that relative water content, leaf area, chlorophyll and yield as well as technological properties of barley were improved with chemical inducers application under water surplus and water-stress conditions. Antioxidant enzymes activity (i.e. catalase and peroxidase) were significantly increased in barley grown under water-stress and treated with chemical inducers. Yield and related parameters of barley presented also significant decrease under water-stress treatment, while chemical inducers application enhanced the yield-related traits. Starch and protein contents were higher in plants treated with salicylic acid than in untreated plants when water-stress was applied. In conclusion, results show that chemical inducers application have a positive interaction and synergetic influence and should be suggested to improve plant growth, yield and technological properties of water stressed barley. Salicylic acid application was better than oxalic acid and benzothiadiazole in terms of plant growth and yield improvement.

Keywords: antioxidant enzymes, drought stress, Hordeum vulgare L., quality, yield

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Authors: Azita Behbahaninia

Abstract:

This research has been carried out to determine the water quality and physico-chemical properties Polour River, one of the most branch of Haraz River. Polour River was studied for a period of one year Samples were taken from different stations along the main branch of River polour. In water samples determined pH, DO, SO4, Cl, PO4, NO3, EC, BOD, COD, Temprature, color and number of Caliform per liter. ArcGIS was used for the zoning of phosphate concentration in the polour River basin. The results indicated that the river is polluted in polour village station, because of discharge domestic wastewater and also river is polluted in Ziar village station, because of agricultural wastewater and water is contaminated in aquaculture station, because of fish ponds wastewater. Statistical analysis shows that between independent traits and coliform regression relationship is significant at the 1% level. Coefficient explanation index indicated independent traits control 80% coliform and 20 % is for unknown parameters. The causality analysis showed Temperature (0.6) has the most positive and direct effect on coliform and sulfate has direct and negative effect on coliform. The results of causality analysis and the results of the regression analysis are matched and other forms direct and indirect effects were negligible and ignorable. Kruskal-Wallis test showed, there is different between sampling stations and studied characters. Between stations for temperature, DO, COD, EC, sulfate and coliform is at 1 % and for phosphate 5 % level of significance.

Keywords: coliform, GIS, pollution, phosphate, river

Procedia PDF Downloads 468

Authors: M. Ertas, A. C. Onel, G. Ekinci, B. Toydemir, S. Durdu, M. Usta, L. Colakerol Arslan

Abstract:

To develop AZ91D magnesium alloys with improved properties, we have applied TiN and VN/TiN multilayer coatings using DC magnetron sputter technique. Coating structure, surface morphology, chemical bonding and corrosion resistance of coatings were analyzed by x-ray diffraction (XRD), scanning electron microscope (SEM), x-ray photoelectron spectroscopy (XPS), and tafel extrapolation method, respectively. XPS analysis reveal that VN overlayer reacts with oxygen at the VN/TiN interface and forms more stable TiN layer. Morphological investigations and the corrosion results show that VN/TiN multilayer thin film coatings are quite effective to optimize the corrosion resistance of Mg alloys.

Keywords: AZ91D Mg alloys, high corrosion resistance, transition metal nitride coatings, magnetron sputter

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Authors: Delele Worku Ayele, Bing-Joe Hwang

Abstract:

A method that does not employ hot injection techniques has been developed for the size-tunable synthesis of high-quality CdSe quantum dots (QDs) with a zinc blende structure. In this environmentally benign synthetic route, which uses relatively less toxic precursors, solvents, and capping ligands, CdSe QDs that absorb visible light are obtained. The size of the as-prepared CdSe QDs and, thus, their optical properties can be manipulated by changing the microwave reaction conditions. The QDs are characterized by XRD, TEM, UV-vis, FTIR, time-resolved fluorescence spectroscopy, and fluorescence spectrophotometry. In this approach, the reaction is conducted in open air and at a much lower temperature than in hot injection techniques. The use of microwaves in this process allows for a highly reproducible and effective synthesis protocol that is fully adaptable for mass production and can be easily employed to synthesize a variety of semiconductor QDs with the desired properties. The possible application of the as-prepared CdSe QDs has been also assessed using deposition on TiO2 films.

Keywords: average life time, CdSe QDs, microwave (MW), mass production oleic acid, Na2SeSO3

Procedia PDF Downloads 318