Search results for: Atoms in molecules

Authors: M. Nazmunnahar, J. J. Del Val, A. Vimmrova, J. González

Abstract:

We report the microstructural and magnetic properties of Ni50Mn39Sn11 and Ni50Mn36Sn14 ribbon Heusler alloys. Experimental results were obtained by differential scanning calorymetry, X-ray diffraction and vibrating sample magnetometry techniques. The Ni-Mn-Sn system undergoes a martensitic structural transformation in a wide temperature range. For example, for Ni50Mn39Sn11 the start and finish temperatures of the martensitic and austenite phase transformation for ribbon alloy were Ms=336K, Mf=328K, As=335K and Af=343K whereas no structural transformation is observed for Ni50Mn36Sn14 alloys. Magnetic measurements show the typical ferromagnetic behavior with Curie temperature 207 K at low applied field of 50 Oe. The complex behavior exhibited by these Heusler alloys should be ascribed to the strong coupling between magnetism and structure, being their magnetic behavior determined by the distance between Mn atoms.

Keywords: Structural transformation, as-cast ribbon, Heusler alloys, Magnetic properties.

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Authors: Luciana Montera

Abstract:

DNA shuffling is a powerful method used for in vitro evolute molecules with specific functions and has application in areas such as, for example, pharmaceutical, medical and agricultural research. The success of such experiments is dependent on a variety of parameters and conditions that, sometimes, can not be properly pre-established. Here, two computational models predicting DNA shuffling results is presented and their use and results are evaluated against an empirical experiment. The in silico and in vitro results show agreement indicating the importance of these two models and motivating the study and development of new models.

Keywords: Computer simulation, DNA shuffling, in silico andin vitro comparison.

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Authors: Tae Yun Chung, Jungho Moon, Tae Kwon Ha

Abstract:

Al/Cu clad sheet has been fabricated by using differential speed rolling (DSR) process, which caused severe shear deformation between Al and Cu plate to easily bond to each other. Rolling was carried out at 100 and 150oC with speed ratios from 1.4 to 2.2, in which the total thickness reduction was in the range between 14 and 46%. Interfacial microstructure and mechanical properties of Al/Cu clad were investigated by scanning electron microscope equipped with energy dispersive X-ray detector, and tension tests. The DSR process was very effective to provide a good interface for atoms diffusion during subsequent annealing. The strength of bonding was higher with the increasing speed ratio. Post heat treatment enhanced the mechanical properties of clad sheet by forming intermetallic compounds in the interface area. 

Keywords: Aluminum/Copper clad sheet, Differential speed rolling, Interface microstructure, Annealing, Tensile test.

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Authors: Sunil Dehipawala, Todd Holden, E. Cheung, Robert Regan, P. Schneider, G. Tremberger Jr, D. Lieberman, T. Cheung

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The zinc and iron environments in different growth stages have been studied with EXAFS and XANES with Brookhaven Synchrotron Light Source. Tissue samples included meat, organ, vegetable, leaf, and yeast. The project studied the EXAFS and XANES of tissue samples using Zn and Fe K-edges. Duck embryo samples show that brain and intestine would contain shorter EXFAS determined Zn-N/O bond; as with the cases of fresh yeast versus reconstituted live yeast and green leaf versus yellow leaf. The XANES Fourier transform characteristic-length would be useful as a functionality index for selected types of tissue samples in various physical states. The extension to the development of functional synchrotron imaging for tissue engineering application based on spectroscopic technique is discussed.

Keywords: EXAFS, Fourier Transform, metalloproteins, XANES

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Authors: D.Toghraie, A.R.Azimian

Abstract:

Molecular dynamics simulation of annular flow boiling in a nanochannel with 70000 particles is numerically investigated. In this research, an annular flow model is developed to predict the superheated flow boiling heat transfer characteristics in a nanochannel. To characterize the forced annular boiling flow in a nanochannel, an external driving force F ext ranging from 1to12PN (PN= Pico Newton) is applied along the flow direction to inlet fluid particles during the simulation. Based on an annular flow model analysis, it is found that saturation condition and superheat degree have great influences on the liquid-vapor interface. Also, the results show that due to the relatively strong influence of surface tension in small channel, the interface between the liquid film and vapor core is fairly smooth, and the mean velocity along the stream-wise direction does not change anymore.

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

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Authors: Mariya P. Aleksandrova, Ivelina N. Cholakova, Georgy K. Bodurov, Georgy D. Kolev, Georgy H. Dobrikov

Abstract:

Indium-tin oxide films are deposited by low plasma temperature RF sputtering on highly flexible modification of glycol polyethyleneterephtalate substrates. The produced layers are characterized with transparency over 82 % and sheet resistance of 86.9 Ω/square. The film’s conductivity was further improved by additional UV illumination from light source (365 nm), having power of 250 W. The influence of the UV exposure dose on the structural and electro-optical properties of ITO was investigated. It was established that the optimum time of illumination is 10 minutes and further UV treatment leads to polymer substrates degradation. Structural and bonds type analysis show that at longer treatment carbon atoms release and diffuse into ITO films, which worsen their electrical behavior. For the optimum UV dose the minimum sheet resistance was measured to be 19.2 Ω/square, and the maximum transparency remained almost unchanged – above 82 %.

Keywords: Flexible displays, indium tin oxide, RF sputtering, UV treatment

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Authors: L.C. Ciobotaru

Abstract:

In electronegative-electropositive gas mixtures plasma, at a total pressure varying in the range of ten to hundred Torr, the appearance of a quasi-mochromatization effect of the emitted radiation was reported. This radiation could be the result of the generating mechanisms at molecular level, which is the case of the excimer radiation but also at atomic level. Thus, in the last case, in (Ne+1%Ar/Xe+H2) gas mixtures plasma in a dielectric barrier discharge, this effect, called M-effect, consists in the reduction of the discharge emission spectrum practice at one single, strong spectral line with λ = 585.3 nm. The present paper is concerned with the characteristics comparative investigation of the principal reaction mechanisms involved in the quasi-monochromatization effect existence in the case of the excimer radiation, respectively of the Meffect. Also, the paper points out the role of the metastable electronegative atoms in the appearance of the monochromatization – effect at atomic level.

Keywords: Colombian forces, Direct Harpoon reaction, Monochromatization – effect, Resonant polar three-body reaction.

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Authors: Meenakshi Goyal, Rashmi Dhawan

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Adsorption of CS2 vapors has been studied on different types of activated carbons obtained from different source raw materials. The activated carbons have different surface areas and are associated with varying amounts of the carbon-oxygen surface groups. The adsorption of CS2 vapors is not directly related to surface area, but is considerably influenced by the presence of carbonoxygen surface groups. The adsorption decreases on increasing the amount of carbon-oxygen surface groups on oxidation and increases when these surface groups are eliminated on degassing. The adsorption is maximum in case of the 950°-degassed carbon sample which is almost completely free of any associated oxygen. The kinetic data as analysed by Empirical diffusion model and Linear driving force mass transfer model indicate that the adsorption does not involve Fickian diffusion but may be considered as a pseudo first order mass transfer process. The activation energy of adsorption and isosteric enthalpies of adsorption indicate that the adsorption does not involve interaction between CS2 and carbon-oxygen surface groups, but hydrophobic interactions between CS2 and C-C atoms in the carbon lattice.

Keywords: Adsorption, surface groups, adsorption kinetics, isosteric enthalpy of adsorption.

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Authors: Watcharee Rattanasakulthong, Pichai Sirisangsawang, Supree Pinitsoontorn

Abstract:

Sputtered CoxCu100-x films with the different compositions of x = 57.7, 45.8, 25.5, 13.8, 8.8, 7.5 and 1.8 were deposited on Cr under-layer by RF-sputtering. SEM result reveals that the averaged thickness of Co-Cu film and Cr under-layer are 92 nm and 22nm, respectively. All Co-Cu films are composed of Co (FCC) and Cu (FCC) phases in (111) directions on BCC-Cr (110) under-layers. Magnetic properties, surface roughness and morphology of Co-Cu films are dependent on the film composition. The maximum and minimum surface roughness of 3.24 and 1.16nm are observed on the Co7.5Cu92.5 and Co45.8Cu54.2films, respectively. It can be described that the variance of surface roughness of the film because of the difference of the agglomeration rate of Co and Cu atoms on Cr under-layer. The Co57.5Cu42.3, Co45.8Cu54.2 and Co25.5Cu74.5 films shows the ferromagnetic phase whereas the rest of the film exhibits the paramagnetic phase at room temperature. The saturation magnetization, remnant magnetization and coercive field of Co-Cu films on Cr under-layer are slightly increased with increasing the Co composition. It can be concluded that the required magnetic properties and surface roughness of the Co-Cu film can be adapted by the adjustment of the film composition.

Keywords: Co-Cu films, Under-layers, Sputtering, Surface roughness, Magnetic properties, Atomic force microscopy (AFM).

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Authors: Fuad Noman, Sh-Hussain Salleh, Chee-Ming Ting, Hadri Hussain, Syed Rasul

Abstract:

In this paper, a data-driven dictionary approach is proposed for the automatic detection and classification of cardiovascular abnormalities. Electrocardiography (ECG) signal is represented by the trained complete dictionaries that contain prototypes or atoms to avoid the limitations of pre-defined dictionaries. The data-driven trained dictionaries simply take the ECG signal as input rather than extracting features to study the set of parameters that yield the most descriptive dictionary. The approach inherently learns the complicated morphological changes in ECG waveform, which is then used to improve the classification. The classification performance was evaluated with ECG data under two different preprocessing environments. In the first category, QT-database is baseline drift corrected with notch filter and it filters the 60 Hz power line noise. In the second category, the data are further filtered using fast moving average smoother. The experimental results on QT database confirm that our proposed algorithm shows a classification accuracy of 92%.

Keywords: Electrocardiogram, dictionary learning, sparse coding, classification.

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Authors: AlNPhannee Saengkaew, Armin Dadgar, Juergen Blaesing, Thomas Hempel, Sakuntam Sanorpim, Chanchana Thanachayanont, Visittapong Yordsri, Watcharee Rattanasakulthong, Alois Krost

Abstract:

Group-III nitride material as particularly AlxGa1-xN is one of promising optoelectronic materials to require for shortwavelength devices. To achieve the high-quality AlxGa1-xN films for a high performance of such devices, AlN-nucleation layers are the important factor. To improve the AlN-nucleation layers with a variation of Ga-addition, XRD measurements were conducted to analyze the crystalline quality of the subsequent Al0.1Ga0.9N with the minimum ω-FWHMs of (0002) and (10-10) reflections of 425 arcsec and 750 arcsec, respectively. SEM and AFM measurements were performed to observe the surface morphology and TEM measurements to identify the microstructures and orientations. Results showed that the optimized Ga-atoms in the Al(Ga)Nnucleation layers improved the surface diffusion to form moreuniform crystallites in structure and size, better alignment of each crystallite, and better homogeneity of island distribution. This, hence, improves the orientation of epilayers on the Si-surface and finally improves the crystalline quality and reduces the residual strain of subsequent Al0.1Ga0.9N layers.

Keywords: AlGaN, UV-LEDs, seed layers, AFM, TEM

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Authors: Kalakotla Shanker, G. Krishna Mohan

Abstract:

Nowadays, nanoparticles are being used in pharmacological studies for their exclusive properties such as small size, more surface area, biocompatibility and enhanced solubility. In view of this, the present study aimed to evaluate the antihyperglycemic potential of biologically synthesized silver nanoparticles (BSSNPs) and Gymnema sylvestre (GS) extract. The SEM and SEM analysis divulges that the BSSNPs were spherical in shape. EDAX spectrum exhibits peaks for the presence of silver, carbon, and oxygen atoms in the range of 1.0-3.1 keV. FT-IR reveals the binding properties of active bio-constituents responsible for capping and stabilizing BSSNPs. The results showed increased blood glucose, huge loss in body weight and downturn in plasma insulin. The GS extract (200 mg/kg, 400 mg/kg), BSSNPs (100 mg/kg, 200 mg/kg) and metformin 50 mg/kg were administered to the diabetic rats. BSSNPs at a dose level of 200 mg/kg (b.wt.p.o.) showed significant inhibition of (p<0.001) blood glucose levels as compared with GS extract treated group. The results obtained from study indicate that the BSSNP shows potent anti-diabetic activity.

Keywords: BSSNP, G.sylvetre, wistar rats, antihyperglycemic activity.

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Authors: B. D. Polat, O. Keles

Abstract:

Physical vapor deposition under conditions of an obliquely incident flux results in a film formation with an inclined columnar structure. These columns will be oriented toward the vapor source because of the self-shadowing effect, and they are homogenously distributed on the substrate surface because of the limited surface diffusion ability of ad-atoms when there is no additional substrate heating.

In this work, the oblique angle electron beam evaporation technique is used to fabricate thin films containing inclined nanorods. The results demonstrate that depending on the thin film composition, the morphology of the nanorods is changed as well. The galvanostatic analysis of these thin film anodes reveals that a composite CuSn nanorods having approximately 900mAhg^-1 of initial discharge capacity, performs higher electrochemical performance compared to pure Sn nanorods containing anode material. The long cycle life and the advanced electrochemical properties of the nanostructured composite electrode might be attributed to its improved mechanical tolerance and enhanced electrical conductivity depending on the Cu presence in the nanorods.

Keywords: Cu-Sn thin film, oblique angle deposition, lithium ion batteries, anode.

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Authors: Daniel Stamate

Abstract:

One of the most used assumptions in logic programming and deductive databases is the so-called Closed World Assumption (CWA), according to which the atoms that cannot be inferred from the programs are considered to be false (i.e. a pessimistic assumption). One of the most successful semantics of conventional logic programs based on the CWA is the well-founded semantics. However, the CWA is not applicable in all circumstances when information is handled. That is, the well-founded semantics, if conventionally defined, would behave inadequately in different cases. The solution we adopt in this paper is to extend the well-founded semantics in order for it to be based also on other assumptions. The basis of (default) negative information in the well-founded semantics is given by the so-called unfounded sets. We extend this concept by considering optimistic, pessimistic, skeptical and paraconsistent assumptions, used to complete missing information from a program. Our semantics, called extended well-founded semantics, expresses also imperfect information considered to be missing/incomplete, uncertain and/or inconsistent, by using bilattices as multivalued logics. We provide a method of computing the extended well-founded semantics and show that Kripke-Kleene semantics is captured by considering a skeptical assumption. We show also that the complexity of the computation of our semantics is polynomial time.

Keywords: Logic programs, imperfect information, multivalued logics, bilattices, assumptions.

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Authors: Zoltán Weltsch, József Hlinka, Eszter Kókai

Abstract:

The temperature dependence of wettability (wetting angle, Θ (T)) for Ag-based melts on graphite and Al2O3 substrates is compared. Typical alloying effects are found, as the Ag host metal is gradually replaced by various metallic elements. The essence of alloying lies in the change of the electron/atom (e/a) ratio. This ratio is also manifested in the shift of wetting angles on the same substrate. Nevertheless, the effects are partially smeared by other (metallurgical) factors, like the interaction between the oxygenalloying elements and by the graphite substrate-oxygen interaction. In contrast, such effects are not pronounced in the case of Al2O3 substrates. As a consequence, Θ(T) exhibits an opposite trend in the case of two substrates. Crossovers of the Θ(T) curves were often found. The positions of crossovers depend on the chemical character and concentration of solute atoms. Segregation and epitaxial texture formation after solidification were also observed in certain alloy drops, especially in high concentration range. This phenomenon is not yet explained in every detail.

Keywords: Contact angle, graphite, silver, soldering, solid solubility, substrate, temperature dependence, wetting.

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Authors: J. Zamastil, V. Patkos

Abstract:

Recent progress in calculation of the one-loop selfenergy of the electron bound in the Coulomb field is summarized. The relativistic multipole expansion is introduced. This expansion is based on a single assumption: except for the part of the time component of the electron four-momentum corresponding to the electron rest mass, the exchange of four-momentum between the virtual electron and photon can be treated perturbatively. For non Sstates and normalized difference n3
En −
E1 of the S-states this itself yields very accurate results after taking the method to the third order. For the ground state the perturbation treatment of the electron virtual states with very high three-momentum is to be avoided. For these states one can always rearrange the pertinent expression in such a way that free-particle approximation is allowed. Combination of the relativistic multipole expansion and free-particle approximation yields very accurate result after taking the method to the ninth order. These results are in very good agreement with the previous results obtained by the partial wave expansion and definitely exclude the possibility that the uncertainity in determination of the proton radius comes from the uncertainity in the calculation of the one-loop selfenergy.

Keywords: Hydrogen-like atoms, self-energy.

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Authors: Atamas N. A., Atamas A. A.

Abstract:

Energetic and structural results for ethanol-water mixtures as a function of the mole fraction were calculated using Monte Carlo methodology. Energy partitioning results obtained for equimolar water-ethanol mixture and ether organic liquids are compared. It has been shown that at xet=0.22 the RDFs for waterethanol and ethanol-ethanol interactions indicated strong hydrophobic interactions between ethanol molecules and the local structure of solution is less structured at this concentration as at ether ones. Results obtained for ethanol-water mixture as a function of concentration are in good agreement with the experimental data.

Keywords: Ethanol, molecular liquids, Monte Carlo, water, thermodynamics.

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Authors: J. Siame, H. Kasaini

Abstract:

The proof of concept experiments were conducted to determine the feasibility of using small amounts of Dissolved Sulphur (DS) from the gaseous phase to precipitate platinum ions in chloride media. Two sets of precipitation experiments were performed in which the source of sulphur atoms was either a thiosulphate solution (Na2S2O3) or a sulphur dioxide gas (SO2). In liquid-liquid (L-L) system, complete precipitation of Pt was achieved at small dosages of Na2S2O3 (0.01 – 1.0 M) in a time interval of 3-5 minutes. On the basis of this result, gas absorption tests were carried out mainly to achieve sulphur solubility equivalent to 0.018 M. The idea that huge amounts of precious metals could be recovered selectively from their dilute solutions by utilizing the waste SO2 streams at low pressure seemed attractive from the economic and environmental point of views. Therefore, mass transfer characteristics of SO2 gas associated with reactive absorption across the gas-liquid (G-L) interface were evaluated under different conditions of pressure (0.5 – 2 bar), solution temperature ranges from 20 – 50 oC and acid strength (1 – 4 M, HCl). This paper concludes with information about selective precipitation of Pt in the presence of cations (Fe2+, Co2+, and Cr3+) in a CSTR and recommendation to scale up laboratory data to industrial pilot scale operations.

Keywords: CSTR, diffusivity, platinum, selective precipitation, sulphur dioxide, thiosulphate.

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Authors: A. Amar

Abstract:

A new model namely, the crystal model, has been modified to calculate radius and density distribution of light nuclei up to 8Be. The crystal model has been modified according to solid state physics which uses the analogy between nucleon distribution and atoms distribution in the crystal. The model has analytical analysis to calculate the radius where the density distribution of light nuclei has been obtained from the analogy of crystal lattice. The distribution of nucleons over crystal has been discussed in general form. The equation used to calculate binding energy was taken from the solid-state model of repulsive and attractive force. The numbers of the protons were taken to control repulsive force where the atomic number was responsible for the attractive force. The parameter has been calculated from the crystal model was found to be proportional to the radius of the nucleus. The density distribution of light nuclei was taken as a summation of two clusters distribution as in 6Li=alpha+deuteron configuration. A test has been done on the data obtained for radius and density distribution using double folding for d+6,7Li with M3Y nucleon-nucleon interaction. Good agreement has been obtained for both radius and density distribution of light nuclei. The model failed to calculate the radius of 9Be, so modifications should be done to overcome discrepancy.

Keywords: nuclear lattice, crystal model, light nuclei, nuclear density distributions

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Authors: A.Doustgani, E.Vasheghani- Farahani, M. Soleimani, S. Hashemi-Najafabadi

Abstract:

Aligned and random nanofibrous scaffolds of PVA/PCL/nHA were fabricated by electrospinning method. The composite nanofibrous scaffolds were subjected to detailed analysis. Morphological investigations revealed that the prepared nanofibers have uniform morphology and the average fiber diameters of aligned and random scaffolds were 135.5 and 290 nm, respectively. The obtained scaffolds have a porous structure with porosity of 88 and 76% for random and aligned nanofibers, respectively. Furthermore, FTIR analysis demonstrated that there were strong intramolecular interactions between the molecules of PVA/PCL/nHA. On the other hand, mechanical characterizations show that aligning the nanofibers, could significantly improve the rigidity of the resultant biocomposite nanofibrous scaffolds.

Keywords: Electrospinnig, nanofibrous scaffold, poly (vinyl alcohol), polycaprolactone.

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Authors: Shagufta Tabassum, V. P. Pawar, jr., G. N. Shinde

Abstract:

The study of dielectric relaxation properties of polar liquids in the binary mixture has been carried out at 10, 15, 20 and 25 ºC temperatures for 11 different concentrations using time domain reflectometry technique. The dielectric properties of a solute-solvent mixture of polar liquids in the frequency range of 10 MHz to 30 GHz gives the information regarding formation of monomers and multimers and also an interaction between the molecules of the liquid mixture under study. The dielectric parameters have been obtained by the least squares fit method using the Debye equation characterized by a single relaxation time without relaxation time distribution.

Keywords: Excess properties, relaxation time, static dielectric constant, time domain refelectometry technique.

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Authors: Jun Yop An, Kyoung Ryoung Park, Jung-Gyu Lee, Hyung-Seop Youn, Jung-Yeon Kang, Gil Bu Kang, Soo Hyun Eom

Abstract:

MinC plays an important role in bacterial cell division system by inhibiting FtsZ assembly. However, the molecular mechanism of the action is poorly understood. E. coli MinC Nterminus domain was purified and crystallized using 1.4 M sodium citrate pH 6.5 as a precipitant. X-ray diffraction data was collected and processed to 2.3 Å from a native crystal. The crystal belonged to space group P212121, with the unit cell parameters a = 52.7, b = 54.0, c = 64.7 Å. Assuming the presence of two molecules in the asymmetric unit, the Matthews coefficient value is 1.94 Å3 Da-1, which corresponds to a solvent content of 36.5%. The overall structure of MinCN is observed as a dimer form through anti-parallel ß-strand interaction.

Keywords: MinC, Cell division, Crystallization.

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Authors: Abada Ahmed, Hiadsi Said, Ouahrani Tarik, Amrani Bouhalouane, Amara Kadda

Abstract:

Using the first-principles full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT), we have investigated the electronic structure and magnetism of full Heusler alloys Co2ZrGe and Co2NbB. These compounds are predicted to be half-metallic ferromagnets (HMFs) with a total magnetic moment of 2.000
B per formula unit, well consistent with the Slater-Pauling rule. Calculations show that both the alloys have an indirect band gaps, in the minority-spin channel of density of states (DOS), with values of 0.58 eV and 0.47 eV for Co2ZrGe and Co2NbB, respectively. Analysis of the DOS and magnetic moments indicates that their magnetism is mainly related to the d-d hybridization between the Co and Zr (or Nb) atoms. The half-metallicity is found to be relatively robust against volume changes. In addition, an atom inside molecule AIM formalism and an electron localization function ELF were also adopted to study the bonding properties of these compounds, building a bridge between their electronic and bonding behavior. As they have a good crystallographic compatibility with the lattice of semiconductors used industrially and negative calculated cohesive energies with considerable absolute values these two alloys could be promising magnetic materials in the spintronic field.

Keywords: Electronic properties, full Heusler alloys, halfmetallic ferromagnets, magnetic properties.

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Authors: A. Brinda Lakshmi, J. Lakshmi Priya

Abstract:

Cantaloupes (muskmelon and watermelon) contain biologically active molecules such as carotenoids which are natural pigments used as food colorants and afford health benefits. ß-carotene is the major source of carotenoids present in muskmelon and watermelon shell. Carotenoids were extracted using Microwave assisted extraction (MAE) and Ultrasound assisted extraction (UAE) utilising organic lipophilic solvents such as acetone, methanol, and hexane. Extraction conditions feed-solvent ratio, microwave power, ultrasound frequency, temperature and particle size were varied and optimized. It was found that the yield of carotenoids was higher using UAE than MAE, and muskmelon had the highest yield of carotenoids when was ethanol used as a solvent for 0.5 mm particle size.

Keywords: Carotenoids, extraction, muskmelon shell, watermelon shell.

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Authors: Behnaz Shahrokh, Garnik N. Sargsyan, Arkadi B. Harutyunyan

Abstract:

Investigations of the unimolecular decomposition of vinyl ethyl ether (VEE), vinyl propyl ether (VPE) and vinyl butyl ether (VBE) have shown that activation of the molecule of a ether results in formation of a cyclic construction - the transition state (TS), which may lead to the displacement of the thermodynamic equilibrium towards the reaction products. The TS is obtained by applying energy minimization relative to the ground state of an ether under the program MM2 when taking into account the hydrogen bond formation between a hydrogen atom of alkyl residue and the extreme atom of carbon of the vinyl group. The dissociation of TS up to the products is studied by energy minimization procedure using the mathematical program Gaussian. The obtained calculation data for VEE testify that the decomposition of this ether may be conditioned by hydrogen bond formation for two possible versions: when α- or β- hydrogen atoms of the ethyl group are bound to carbon atom of the vinyl group. Applying the same calculation methods to other ethers (VPE and VBE) it is shown that only in the case of hydrogen bonding between α-hydrogen atom of the alkyl residue and the extreme atom of carbon of the vinyl group (αH---C) results in decay of theses ethers.

Keywords: Gaussian, MM2, ethers, TS, decomposition

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Authors: Masayoshi Matsui, Akiko Nakahara, Akiko Takatsu, Kenji Kato, Naoki Matsuda

Abstract:

The state and stability of hemoglobin adsorbed on the glass surface was investigated using slab optical waveguide (SOWG) spectroscopy. The peak position of the absorption band of hemoglobin adsorbed on the glass surface was same as that of the hemoglobin in solution. This result suggests that no significant denaturation occurred by adsorption. The adsorption of hemoglobin is relatively strong that the hemoglobin molecules even remained adsorbed after rinsing the cell with buffer solution. The peak shift caused by the reduction of adsorbed hemoglobin was also observed.

Keywords: hemoglobin, reduction, slab optical waveguide spectroscopy, solid/liquid interface.

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Authors: Irene Luque Ruiz, Manuel Urbano Cuadrado, Miguel Ángel Gómez-Nieto

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New graph similarity methods have been proposed in this work with the aim to refining the chemical information extracted from molecules matching. For this purpose, data fusion of the isomorphic and nonisomorphic subgraphs into a new similarity measure, the Approximate Similarity, was carried out by several approaches. The application of the proposed method to the development of quantitative structure-activity relationships (QSAR) has provided reliable tools for predicting several pharmacological parameters: binding of steroids to the globulin-corticosteroid receptor, the activity of benzodiazepine receptor compounds, and the blood brain barrier permeability. Acceptable results were obtained for the models presented here.

Keywords: Graph similarity, Nonisomorphic dissimilarity, Approximate similarity, Drug activity prediction.

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Authors: A. Marolleau, F. Salaun, D. Dupont, H. Gidik, S. Ducept.

Abstract:

The goal of this study is to analyze the hydric behaviour of textiles which can impact significantly the comfort of the wearer. Indeed, fabrics can be adapted for different climate if hydric and thermal behaviors are known. In this study, fabrics are only submitted to hydric variations. Sorption and desorption isotherms obtained from the dynamic vapour sorption apparatus (DVS) are fitted with the parallel exponential kinetics (PEK), the Hailwood-Horrobin (HH) and the Brunauer-Emmett-Teller (BET) models. One of the major finding is the relationship existing between PEK and HH models. During slow and fast processes, the sorption of water molecules on the polymer can be in monolayer and multilayer form. According to the BET model, moisture regain, a physical property of textiles, show a linear correlation with the total amount of water taken in monolayer. This study provides potential information of the end uses of these fabrics according to the selected activity level.

Keywords: Comfort, hydric properties, modelling, underwear.

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Authors: Magdy G. Asaad

Abstract:

The objective of this paper is to use the Pfaffian technique to construct different classes of exact Pfaffian solutions and N-soliton solutions to some of the generalized integrable nonlinear partial differential equations in (3+1) dimensions. In this paper, I will show that the Pfaffian solutions to the nonlinear PDEs are nothing but Pfaffian identities. Solitons are among the most beneficial solutions for science and technology, from ocean waves to transmission of information through optical fibers or energy transport along protein molecules. The existence of multi-solitons, especially three-soliton solutions, is essential for information technology: it makes possible undisturbed simultaneous propagation of many pulses in both directions.

Keywords: Bilinear operator, G-BKP equation, Integrable nonlinear PDEs, Jimbo-Miwa equation, Ma-Fan equation, N-soliton solutions, Pfaffian solutions.

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Authors: Shagufta Tabassum, V. P. Pawar

Abstract:

The study of static dielectric properties in a binary mixture of 1,2 dichloroethane (DE) and n,n dimethylformamide (DMF) polar liquids has been carried out in the frequency range of 10 MHz to 30 GHz for 11 different concentration using time domain reflectometry technique at 10ºC temperature. The dielectric relaxation study of solute-solvent mixture at microwave frequencies gives information regarding the creation of monomers and multimers as well as interaction between the molecules of the binary mixture. The least squares fit method is used to determine the values of dielectric parameters such as static dielectric constant (ε₀), dielectric constant at high frequency (ε_∞) and relaxation time (τ).

Keywords: Excess parameters, relaxation time, static dielectric constant, time domain reflectometry.

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