Search results for: Atoms in molecules

Authors: Behrouzinia P., Irani R. A., Saidi M.H.

Abstract:

In this paper, a one-dimensional numerical approach is used to study the effect of applying electrohydrodynamics on the temperature and species mass fraction profiles along the microcombustor. Premixed mixture is H2-Air with a multi-step chemistry (9 species and 19 reactions). In the micro-scale combustion because of the increasing ratio of area-to-volume, thermal and radical quenching mechanisms are important. Also, there is a significant heat loss from the combustor walls. By inserting a number of electrodes into micro-combustor and applying high voltage to them corona discharge occurs. This leads in moving of induced ions toward natural molecules and colliding with them. So this phenomenon causes the movement of the molecules and reattaches the flow to the walls. It increases the velocity near the walls that reduces the wall boundary layer. Consequently, applying electrohydrodynamics mechanism can enhance the temperature profile in the microcombustor. Ultimately, it prevents the flame quenching in microcombustor.

Keywords: micro-combustor, electrohydrodynamics, temperature profile, wall quenching

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Authors: Khaoula Hidouri, Ali Benhmidene, Bechir Chouachi, Dhananjay R. Mishra, Ammar Houas

Abstract:

Activated carbon DSAC36-24 iy is adsorbent materials, characterized by a specific surface area of 548.13 m²g⁻¹. Their manufacture uses the natural raw materials like the nucleus of dates. In this study the treatment is done in two stages: A chemical treatment by H₃PO₄ followed by a physical treatment under nitrogen for 1 hour then under stream of CO₂ for 24 hours. A characterization of the various parameters was determined such as the measurement of the specific surface area, determination of pHPZC, bulk density, iodine value. The study of the adsorption of organic molecules (hydroquinone, paranitrophenol, 2,4-dinitrophenol, 2,4,6-trinitrophenol) indicates that the adsorption phenomena are essentially due to the van der Waals interaction. In the case of organic molecules carrying the polar substituents, the existence of hydrogen bonds is also proved by the donor-acceptor forces. The study of the pH effect was done with modeling by different models (Langmuir, Freundlich, Langmuir-Freundlich, Redlich-Peterson), a kinetic treatment is also followed by the application of Lagergren, Weber, Macky.

Keywords: DSAC36-24, organic molecule, adsoprtion ishoterms, adsorption kinetics.

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Authors: D. Toghraie, A. R. Azimian

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In this paper, the Lennard -Jones potential is applied to molecules of liquid argon as well as its vapor and platinum as solid surface in order to perform a non-equilibrium molecular dynamics simulation to study the microscopic aspects of liquid-vapor-solid interactions. The channel is periodic in x and y directions and along z direction it is bounded by atomic walls. It was found that density of the liquids near the solid walls fluctuated greatly and that the structure was more like a solid than a liquid. This indicates that the interactions of solid and liquid molecules are very strong. The resultant surface tension, liquid density and vapor density are found to be well predicted when compared with the experimental data for argon. Liquid and vapor densities were found to depend on the cutoff radius which induces the use of P3M (particle-particle particle-mesh) method which was implemented for evaluation of force and surface tension.

Keywords: Lennard-Jones Potential, Molecular DynamicsSimulation, Periodic Boundary Conditions (PBC), Non-EquilibriumMolecular Dynamics (NEMD).

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Authors: Galina Mamardashvili, Nugzar Mamardashvili, Win Dehaen

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The processes of complexation of the Zn-tetraarylporphyrins with eight 4-(4-(3,6-bis(t-butyl)carbazol-9-yl-phenyl)-1,2,3-triazole (ZnP1) and eight 4-(4-(3,6-di-tert-butyl-9-H-carbazol-9-yl)phenoxy)methyl)-2,4,6-trimethylphenyl (ZnP2)with the 1,10-diaza-4,7,13,18tetraoxabicyclo[8.5.5]eicosane (L1),1,10-diaza-4,7,13,16,21,24-hexaoxabicyclo[8.8.8]hexacosane (L2)and 1,10-diaza-5,6,14,15-dibenzo-4,7,13,16,21,24 hexaoxabicyclo[8.8.8] hexacosane (L3) were investigated by the method of spectrophotometric titration and ¹H NMR-spectroscopy. We determined the structures of the host-guest complexes, and their stability constants in toluene were calculated. It was found out that the ZnP1 interacts with the guest molecules L1, L2 with the formation of stable "nest" type complexes and does not form similar complexes with the L3 (presumably due to the fact that the L3 does not match the size of the porphyrin ZnP(1) cavity). On the other hand, the porphyrin ZnP2 binds all of the ligands L1-L3, however complexes thus formed are less stable than complexes ZnP1-L1, ZnP1-L2. In the report, we will also discuss the influence of the alkali cations additives on the stability of the complexes between the porphyrin ZnP1, ZnP2 hosts and guest molecules of the ligands L1-L3.

Keywords: Porphyrin, cryptand, cation, complex guest-host.

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Authors: Ndeye Rokhaya Faye, Ibtissem Gammoudi, Fabien Moroté, Christine Grauby-Heywang, TouriaCohen-Bouhacina

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In this study we investigate silica nanoparticle (SiO2- NP) effects on the structure and phase properties of supported lipid monolayers and bilayers, coupling surface pressure measurements, fluorescence microscopy and atomic force microscopy. SiO2-NPs typically in size range of 10nm to 100 nm in diameter are tested. Our results suggest first that lipid molecules organization depends to their nature. Secondly, lipid molecules in the vinicity of big aggregates nanoparticles organize in liquid condensed phase whereas small aggregates are localized in both fluid liquid-expanded (LE) and liquid-condenced (LC). We demonstrated also by atomic force microscopy that by measuring friction forces it is possible to get information as if nanoparticle aggregates are recovered or not by lipid monolayers and bilayers.

Keywords: Atomic force microscopy, fluorescence microscopy, Langmuir films, silica nanoparticles, supported membrane models.

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Authors: Wanyu Mao, Hongfang Ma, Haitao Zhang, WeixinQian, Weiyong Ying

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The nature of adsorbed species on catalytic surface over an industrial precipitated iron-based high temperature catalyst during FTS was investigated by in-situ DRIFTS and chemical trapping. The formulation of the mechanism of oxygenates formation and key intermediates were also discussed. Numerous oxygenated precursors and crucial intermediates were found by in-situ DRIFTS, such as surface acetate, acetyl and methoxide. The results showed that adsorbed molecules on surface such as methanol or acetaldehyde could react with basic sites such as lattice oxygen or free surface hydroxyls. Adsorbed molecules also had reactivity of oxidizing. Moreover, acetyl as a key intermediate for oxygenates was observed by investigation of CH3OH + CO and CH3I + CO + H2. Based on the nature of surface properties, the mechanism of oxygenates formation on precipitated iron-based high temperature catalyst was discussed.

Keywords: Iron-based catalysts, intermediates, oxygenates, in-situ DRIFTS, chemical trapping.

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Authors: Abu Salim Mustafa

Abstract:

Rv3873 is a relatively large size protein (371 amino acids in length) and its gene is located in the immunodominant genomic region of difference (RD)1 that is present in the genome of Mycobacterium tuberculosis but deleted from the genomes of all the vaccine strains of Bacillus Calmette Guerin (BCG) and most other mycobacteria. However, when tested for cellular immune responses using peripheral blood mononuclear cells from tuberculosis patients and BCG-vaccinated healthy subjects, this protein was found to be a major stimulator of cell mediated immune responses in both groups of subjects. In order to further identify the sequence of immunodominant epitopes and explore their Human Leukocyte Antigen (HLA)-restriction for epitope recognition, 24 peptides (25-mers overlapping with the neighboring peptides by 10 residues) covering the sequence of Rv3873 were synthesized chemically using fluorenylmethyloxycarbonyl chemistry and tested in cell mediated immune responses. The results of these experiments helped in the identification of an immunodominant peptide P9 that was recognized by people expressing varying HLA-DR types. Furthermore, it was also predicted to be a promiscuous binder with multiple epitopes for binding to HLA-DR, HLA-DP and HLA-DQ alleles of HLA-class II molecules that present antigens to T helper cells, and to HLA-class I molecules that present antigens to T cytotoxic cells. In addition, the evaluation of peptide P9 using an immunogenicity predictor server yielded a high score (0.94), which indicated a greater probability of this peptide to elicit a protective cellular immune response. In conclusion, P9, a peptide with multiple epitopes and ability to bind several HLA class I and class II molecules for presentation to cells of the cellular immune response, may be useful as a peptide-based vaccine against tuberculosis.

Keywords: Mycobacterium tuberculosis, Rv3873, peptides, vaccine

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Authors: Smaali Assia, Outemzabet Ratiba, Media El Mahdi, Kadi Mohamed

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Films of pure tin oxide SnO2 and in presence of antimony atoms (SnO2-Sb) deposited onto glass substrates have shown a sufficiently high energy gap to be transparent in the visible region, a high electrical mobility and a carrier concentration which displays a good electrical conductivity [1]. In this work, the effects of polycrystalline silicon substrate on the optical properties of pure and Sb doped tin oxide is investigated. We used the APCVD (atmospheric pressure chemical vapour deposition) technique, which is a low-cost and simple technique, under nitrogen ambient, for growing this material. A series of SnO2 and SnO2-Sb have been deposited onto polycrystalline silicon substrates with different contents of antimony atoms at the same conditions of deposition (substrate temperature, flow oxygen, duration and nitrogen atmosphere of the reactor). The effect of the substrate in terms of morphology and nonlinear optical properties, mainly the reflectance, was studied. The reflectance intensity of the device, compared to the reflectance of tin oxide films deposited directly on glass substrate, is clearly reduced on the overall wavelength range. It is obvious that the roughness of the poly-c silicon plays an important role by improving the reflectance and hence the optical parameters. A clear shift in the minimum of the reflectance upon doping level is observed. This minimum corresponds to strong free carrier absorption, resulting in different plasma frequency. This effect is followed by an increase in the reflectance depending of the antimony doping. Applying the extended Drude theory to the combining optical and electrical obtained results these effects are discussed.

Keywords: Doping, oxide, reflectance.

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Authors: N. Sanmanee, K. Panishkan, K. Obsuwan, S. Dharmvanij

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The increments of aromatic structures are widely used to monitor the degree of humification. Compost derived from mix manures mixed with agricultural wastes was studied. The compost collected at day 0, 7, 14, 21, 28, 35, 49, 77, 91, 105, and 119 was divided into 3 stages, initial stage at day 0, thermophilic stage during day 1-48, and mature stage during day 49-119. The change of highest absorptions at wavelength range between 210-235 nm during day 0- 49 implied that small molecules such as nitrates and carboxylic occurred faster than the aromatic molecules that were found at wavelength around 280 nm. The ratio of electron-transfer band at wavelength 253 nm by the benzonoid band at wavelength 230 nm (E253/E230) also gradually increased during the fermenting period indicating the presence of O-containing functional groups. This was in agreement with the shift change from aliphatic to aromatic structures as shown by the relationship with C/N and H/C ratios (r = - 0.631 and -0.717, p< 0.05) since both were decreasing. Although the amounts of humic acid (HA) were not different much during the humification process, the UV spectral deconvolution showed better qualitative characteristics to help in determining the compost quality. From this study, the compost should be used at day 49 and should not be kept longer than 3 months otherwise the quality of HA would decline regardless of the amounts of HA that might be rising. This implied that other processes, such as mineralization had an influence on the humification process changing HA-s structure and its qualities.

Keywords: Compost maturity, UV spectroscopy, humification, humic acid

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Authors: M. M. Rashid

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Allah (SWT) bestowed us with the Divine blessing, providing the wonderful source of water as stated in verse 15:22 of Al-Quran. Arabic “Ar-Riaaha Lawaaqiha (ٱلرِّيَـٰحَ لَوَٰقِحَ)” of this verse is translated as “fertilizing winds.” The “fertilizing winds” literally, refer to the winds having the roles: to fertilize something similar to the “zygotes” in humans and animals (formation of clouds in the sky in this case); to produce fertilizers for the plants, crops, etc.; and to pollinate the plants. In this paper, these roles of “fertilizing winds” have been validated by presenting the modern knowledge of science in this regard. Existing interpretations are mostly focused on the “formation of clouds in the sky” while few of them mention about the pollination of trees. The production of fertilizers, in this regard, may also be considered for the interpteration of this verse. It has been observed that the winds contain the necessary components of forming the clouds; the necessary components of producing the fertilizers; and the necessary components to pollinate the plants. The science of meteorology gives us a clear understanding of the formation of clouds. Moreover, we know that the lightning bolts break the nitrogen molecules of winds and the water molecules of vapor to form fertilizers. Pollination is a common role of winds in plant fertilization. All the scientific phenomena presented here give us better interpretations of “fertilizing winds.”

Keywords: Al-Quran, fertilizing winds, meteorology, cloud droplets.

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Authors: A. M. Gsiea, J. P. Goss, P. R. Briddon, K. M. Etmimi

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In realizing devices using ZnO, a key challenge is the production of p-type material. Substitution of oxygen by a group-V impurity is thought to result in deep acceptor levels, but a candidate made up from a complex of a group-V impurity (P, As, Sb) on a Zn site coupled with two vacant Zn sites is widely viewed as a candidate. We show using density-functional simulations that in contrast to such a view, complexes involving oxygen interstitials are energetically more favorable, resulting in group-V impurities coordinated with four, five or six oxygen atoms.

Keywords: DFT, Oxygen, p-Type, ZnO.

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Authors: Y. Li, K. Buddharaju, X. P. Wang

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The mechanism of nickel (Ni) metallization in silicon-germanium (Si_0.5Ge_0.5) alloy nanowire (NW) was studied. Transmission electron microscope imaging with in-situ annealing was conducted at temperatures of 200^oC to 600°C. During rapid formation of Ni germanosilicide, loss of material from from the SiGe NW occurred which led to the formation of a thin Ni germanosilicide filament and eventual void. Energy dispersive X-ray spectroscopy analysis along the SiGe NW before and after annealing determined that Ge atoms tend to out-diffuse from the Ni germanosilicide towards the Ni source in the course of annealing. A model for the Ni germanosilicide formation in SiGe NW is proposed to explain this observation.

Keywords: SiGe, nanowires, germanosilicide.

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Authors: Azza. S. Naik, S. S. Lele

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Indian subcontinent has a plethora of traditional medicine systems that provide promising solutions to lifestyle disorders in an 'all natural way'. Spices and oilseeds hold prominence in Indian cuisine hence the focus of the current study was to evaluate the bioactive molecules from Linum usitatissinum (LU), Lepidium sativum (LS), Nigella sativa (NS) and Guizotia abyssinica (GA) seeds. The seeds were characterized for functional lipids like omega-3 fatty acid, antioxidant capacity, phenolic compounds, dietary fiber and anti-nutritional factors. Analysis of the seeds revealed LU and LS to be a rich source of α-linolenic acid (41.85 ± 0.33%, 26.71 ± 0.63%), an omega 3 fatty acid (using GCMS). While studying antioxidant potential NS seeds demonstrated highest antioxidant ability (61.68 ± 0.21 TEAC/ 100 gm DW) due to the presence of phenolics and terpenes as assayed by the Mass spectral analysis. When screened for anti-nutritional factor cyanogenic glycoside, LS seeds showed content as high as 1674 ± 54 mg HCN / kg. GA is a probable good source of a stable vegetable oil (SFA: PUFA 1:2.3). The seeds showed diversified bioactive profile and hence further studies to use different bio molecules in tandem for the development of a possible 'nutraceutical cocktail' have been initiated..

Keywords: antioxidants, bioactives, functional lipids and oilseeds

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Authors: Dmitry Yu. Korulkin, Raissa A. Muzychkina

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In review the generalized data about biosynthetic routs formation anthraquinone molecules in natural cells. The basic possibilities of various ways of biosynthesis of different quinoid substances are shown.

Keywords: Anthraquinones, biochemical evolution, biosynthesis, metabolism.

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Authors: Mohammad Jamil Abd AlGhani

Abstract:

The natural native antioxidants N,N-P-methyl phenyl acetone and N,N-phenyl acetone were isolated from the Iraqi crude oil region of Kirkuk by ion exchange and their structure was characterized by spectral and chemical analysis methods. Tetraline was used as a liquid hydrocarbon to detect the efficiency of isolated molecules at elevated temperature (393 K) that it has physicochemical specifications and structure closed to hydrocarbons fractionated from crude oil. The synthesized universal antioxidant 2,6-ditertiaryisobutyl-p-methyl phenol (Unol) with known stochiometric coefficient of inhibition equal to (2) was used as a model for comparative evaluation at the same conditions. Modified chemiluminescence method was used to find the amount of absorbed oxygen and the induction periods in and without the existence of isolated antioxidants molecules. The results of induction periods and quantity of absorbed oxygen during the oxidation process were measured by manometric installation. It was seen that at specific equal concentrations of N,N-phenyl acetone and N, N-P-methyl phenyl acetone in comparison with Unol at 393 K were with (2) and (2.5) times efficient than do Unol. It means that they had the ability to inhibit the formation of new free radicals and prevent the chain reaction to pass from the propagation to the termination step rather than decomposition of formed hydroperoxides.

Keywords: Antioxidants, chemiluminescence, inhibition, unol.

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Authors: M. Meskinfam , M. S. Sadjadi , H. Jazdarreh

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In this study, synthesis of biomemitic patterned nano hydroxyapatite-starch biocomposites using different concentration of starch to evaluate effect of polymer alteration on biocomposites structural properties has been reported. Formation of hydroxyapatite nano particles was confirmed by X-ray diffraction (XRD) and Fourier transform infrared spectroscopy (FT-IR). Size and morphology of the samples were characterized using scanning and transmission electron microscopy (SEM and TEM). It seems that by increasing starch content, the more active site of polymer (oxygen atoms) can be provided for interaction with Ca2+ followed by phosphate and hydroxyl group.

Keywords: Biocomposite, Biomimetic, Nano hydroxyapatite, Starch

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Authors: A. Deręgowska, J. Depciuch, R. Wojnarowska, J. Polit, D. Broda, H. Nechai, M. Gonchar, and E. Sheregii

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16-Mercaptohexadecanoic acid (MHDA) and tripeptide glutathione conjugated with gold nanoparticles (Au-NPs) are characterized by Fourier Transform InfaRared (FTIR) spectroscopy combined with Surface-enhanced Raman scattering (SERS) spectroscopy. Surface Plasmon Resonance (SPR) technique based on FTIR spectroscopy has become an important tool in biophysics, which is perspective for the study of organic compounds. FTIR-spectra of MHDA shows the line at 2500 cm-1 attributed to thiol group which is modified by presence of Au-NPs, suggesting the formation of bond between thiol group and gold. We also can observe the peaks originate from characteristic chemical group. A Raman spectrum of the same sample is also promising. Our preliminary experiments confirm that SERS-effect takes place for MHDA connected with Au-NPs and enable us to detected small number (less than 106 cm-2) of MHDA molecules. Combination of spectroscopy methods: FTIR and SERS – enable to study optical properties of Au- NPs and immobilized bio-molecules in context of a bio-nano-sensors.

Keywords: Glutathione; gold nanoparticles, Fourier transform infrared spectroscopy, MHDA, surface-enhanced Raman scattering.

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Authors: Hubert Klar

Abstract:

High double excitation of two-electron atoms has been investigated using hyperpherical coordinates within a modified adiabatic expansion technique. This modification creates a novel fictitious force leading to a spontaneous exchange symmetry breaking at high double excitation. The Pauli principle must therefore be regarded as approximation valid only at low excitation energy. Threshold electron scattering from high Rydberg states shows an unexpected time reversal symmetry breaking. At threshold for double escape we discover a broad (few eV) Cooper pair.

Keywords: Correlation, resonances, threshold ionization, Cooper pair.

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Authors: Sie-Tiong Ha, Teck-Leong Lee, Yip-Foo Win, Siew-Ling Lee, Guan-Yeow Yeap

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A homologous series of aromatic esters, 4-nalkanoyloxybenzylidene- 4--bromoanilines, nABBA, consisting of two 1,4-disubstituted phenyl cores and a Schiff base central linkage was synthesized. All the members can be differed by the number of carbon atoms at terminal alkanoyloxy chain (CnH2n-1COO-, n = 2, 6, 18). The molecular structure of nABBA was confirmed with infrared spectroscopy, nuclear magnetic resonance (NMR) spectroscopy and electron-ionization mass (EI-MS) spectrometry. Mesomorphic properties were studied using differential scanning calorimetry and polarizing optical microscopy.

Keywords: Liquid Crystals, Schiff base, Smectic, Mesomorphic

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Authors: C. Y. Chen, C. C. Chen, J. S. Lin

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The microstructure characterization of tempered nanocrystalline bainitic steel is investigated in the present study. It is found that two types of plastic relaxation, dislocation debris and nanotwin, occurs in the displacive transformation due to relatively low transformation temperature and high carbon content. Because most carbon atoms trap in the dislocation, high dislocation density can be sustained during the tempering process. More carbides only can be found in the high tempered temperature due to intense recovery progression.

Keywords: Nanostructure Bainitic Steel, Tempered, TEM, Nano-Twin, Dislocation Debris, Accommodation.

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Authors: Joon Ho Kim, Duck Su Kim, Tae Kwon Ha

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Aluminum/Copper clad sheet has been fabricated using asymmetric extrusion method, which caused severe shear deformation between Al and Cu plate to easily bond to each other. Interfacial microstructure and mechanical properties of Al/Cu clad were studied by scanning electron microscope equipped with energy dispersive X-ray detector, micro-hardness, and tension tests. The asymmetric extrusion bonding was very effective to provide a good interface for atoms diffusion during subsequent annealing. The strength of bonding was higher with the increasing extrusion ratio.

Keywords: Aluminum/Copper clad sheet, Asymmetric extrusion, Interfacial microstructure, Annealing, Tensile test.

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Authors: Henri El Zakhem, Christina Romanos, Charlie Bakhos, Hassan Chahal, Jessica Koura

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Squalene is a valuable component of the oil composed of 30 carbon atoms and is mainly used for cosmetic materials. The main concern of this article is to study the Squalene composition in the Lebanese olive oil and to compare it with foreign oil results. To our knowledge, extraction of Squalene from the Lebanese olive oil has not been conducted before. Three different techniques were studied and experiments were performed on three brands of olive oil, Al Wadi Al Akhdar, Virgo Bio and Boulos. The techniques performed are the Fractional Crystallization, the Soxhlet and the Esterification. By comparing the results, it is found that the Lebanese oil contains squalene and Soxhlet method is the most effective between the three methods extracting about 6.5E-04 grams of Squalene per grams of olive oil.

Keywords: Squalene, extraction, crystallization, Soxhlet.‎

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Authors: A.T.Z. Mahamat, A.M. A Rani, Patthi Husain

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Copper based composites reinforced with WC and Ti particles were prepared using planetary ball-mill. The experiment was designed by using Taguchi technique and milling was carried out in an air for several hours. The powder was characterized before and after milling using the SEM, TEM and X-ray for microstructure and for possible new phases. Microstructures show that milled particles size and reduction in particle size depend on many parameters. The distance d between planes of atoms estimated from X-ray powder diffraction data and TEM image. X-ray diffraction patterns of the milled powder did not show clearly any new peak or energy shift, but the TEM images show a significant change in crystalline structure of corporate on titanium in the composites.

Keywords: ball milling, microstructures, titanium, tungstencarbides, X-ray

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

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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: M. Kalbac, T. Verhagen, K. Drogowska, J. Vejpravova

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One- and two-dimensional carbon nanostructures with sp2 hybridization of carbon atoms (single walled carbon nanotubes and graphene) are promising materials in future electronic and spintronics devices due to specific character of their electronic structure. In this paper we present a comparative study of graphene and single-wall carbon nanotubes by Raman spectro-microscopy in strong magnetic field. This unique method allows to study changes in electronic band structure of the two types of carbon nanostructures induced by a strong magnetic field.

Keywords: Carbon nanostructures, magnetic field, Raman spectroscopy.

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Authors: Maziar Noei

Abstract:

Adsorption of a boron nitride nanotube (BNNT) was examined toward ethylacetylene (C4H6) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of ethylacetylene the pristine nanotubes is about -1.60kcal/mol. But when nanotube has been doped with Si and Al atoms, the adsorption energy of ethylacetylene molecule was increased. Calculation showed that when the nanotube is doping by Al, the adsorption energy is about - 24.19kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Boron nitride nanotube is a suitable adsorbent for ethylacetylene and can be used in separation processes ethylacetylene. It is seem that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of ethylacetylene an electrical signal is generating directly and therefore can potentially be used for ethylacetylene sensors.

Keywords: Sensor, Nanotube, DFT, Ethylacetylene.

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Authors: J. Davoodi , J. Moradi

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The aim of this research was to calculate the mechanical properties of Pd3Rh and PdRh3 ordered alloys. The molecular dynamics (MD) simulation technique was used to obtain temperature dependence of the energy, the Yong modulus, the shear modulus, the bulk modulus, Poisson-s ratio and the elastic stiffness constants at the isobaric-isothermal (NPT) ensemble in the range of 100-325 K. The interatomic potential energy and force on atoms were calculated by Quantum Sutton-Chen (Q-SC) many body potential. Our MD simulation results show the effect of temperature on the cohesive energy and mechanical properties of Pd3Rh as well as PdRh3 alloys. Our computed results show good agreement with the experimental results where they have been available.

Keywords: Pd-Rh alloy; Mechanical properties; Moleculardynamics simulation

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Authors: R. O. Ocaya, J. J. Terblans

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The laws of Newtonian mechanics allow ab-initio molecular dynamics to model and simulate particle trajectories in material science by defining a differentiable potential function. This paper discusses some considerations for the coding of ab-initio programs for simulation on a standalone computer and illustrates the approach by C language codes in the context of embedded metallic atoms in the face-centred cubic structure. The algorithms use velocity-time integration to determine particle parameter evolution for up to several thousands of particles in a thermodynamical ensemble. Such functions are reusable and can be placed in a redistributable header library file. While there are both commercial and free packages available, their heuristic nature prevents dissection. In addition, developing own codes has the obvious advantage of teaching techniques applicable to new problems.

Keywords: C-language, molecular dynamics, simulation, embedded atom method.

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Authors: I-Ling Chang, Jer-An Chen

Abstract:

The elastic properties and fracture of two-dimensional graphene were calculated purely from the atomic bonding (stretching and bending) based on molecular mechanics method. Considering the representative unit cell of graphene under various loading conditions, the deformations of carbon bonds and the variations of the interlayer distance could be realized numerically under the geometry constraints and minimum energy assumption. In elastic region, it was found that graphene was in-plane isotropic. Meanwhile, the in-plane deformation of the representative unit cell is not uniform along armchair direction due to the discrete and non-uniform distributions of the atoms. The fracture of graphene could be predicted using fracture criteria based on the critical bond length, over which the bond would break. It was noticed that the fracture behavior were directional dependent, which was consistent with molecular dynamics simulation results.

Keywords: Energy minimization, fracture, graphene, molecular mechanics.

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Authors: E. Moroydor Derun, N. Tugrul, F. T. Senberber, A. S. Kipcak, S. Piskin

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In this research, copper borates are synthesized by the reaction of copper sulfate pentahydrate (CuSO4.5H2O) and tincalconite (Na2O4B7.10H2O). The experimental parameters are selected as 80oC reaction temperature and 60 of reaction time. The effect of mole ratio of CuSO4.5H2O to Na2O4B7.5H2O is studied. For the identification analyses X-Ray Diffraction (XRD) and Fourier Transform Infrared Spectroscopy (FT-IR) techniques are used. At the end of the experiments, synthesized copper borate is matched with the powder diffraction file of “00-001-0472” [Cu(BO2)2] and characteristic vibrations between B and O atoms are seen. The proper crystals are obtained at the mole ratio of 3:1. This study showed that simplified synthesis process is suitable for the production of copper borate minerals.

Keywords: Hydrothermal synthesis, copper borates, copper sulfate, tincalconite.

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