Search results for: Gabor atoms

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

Abstract:

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: L. Mahdavian, M. Raouf

Abstract:

Three dimensional nanostructure materials have attracted the attention of many researches because the possibility to apply them for near future devices in sensors, catalysis and energy related. Tin dioxide is the most used material for gas sensing because its three-dimensional nanostructures and properties are related to the large surface exposed to gas adsorption. We propose the use of branch SnO2 nanowhiskers in interaction with ethanol. All Sn atoms are symmetric. The total energy, potential energy and Kinetic energy calculated for interaction between SnO2 and ethanol in different distances and temperatures. The calculations achieved by methods of Langevin Dynamic and Mont Carlo simulation. The total energy increased with addition ethanol molecules and temperature so interactions between them are endothermic.

Keywords: Tin dioxide, nanowhisker, Ethanol, Langevin Dynamic and Mont Carlo Simulation.

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Authors: Susanna Vanhamäki, Gabor Schneider, Kati Manskinen

Abstract:

‘Bioeconomy’ is a complex concept that cuts across many sectors and covers several policy areas. To achieve an overall understanding and support a successful bioeconomy, a cross-sectorial approach is necessary. In practice, due to the concept’s wide scope and varying international approaches, fully understanding bioeconomy is challenging on policy level. This paper provides a background of the topic through an analysis of bioeconomy strategies in the Baltic Sea region. Expert interviews and a small survey were conducted to discover the current and intended focuses of these countries’ bioeconomy sectors. The research shows that supporting sustainability is one of the keys in developing the future bioeconomy. The results highlighted that the bioeconomy has to be sustainable and based on circular economy principles. Currently, traditional bioeconomy sectors like food, wood, fish & waters as well as fuel & energy, which are in the core of national bioeconomy strategies, are best known and are considered more relevant than other bioeconomy industries. However, there is increasing potential for novel sectors, such as textiles and pharmaceuticals. The present research indicates that the opportunities presented by these bioeconomy sectors should be recognised and promoted. Education, research and innovation can play key roles in developing transformative and sustainable improvements in primary production and renewable resources. Furthermore, cooperation between businesses and educators is important.

Keywords: Bioeconomy, circular economy, policy, strategy.

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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

Abstract:

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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Authors: V. Rednic, N. Aldea, P. Marginean, D. Macovei, C. M. Teodorescu, E. Dorolti, F. Matei

Abstract:

The supported Pd catalysts were analyzed by X-ray diffraction and X-ray absorption spectroscopy in order to determine their global and local structure. The average particle size of the supported Pd catalysts was determined by X-ray diffraction method. One of the main purposes of the present contribution is to focus on understanding the specific role of the Pd particle size determined by X-ray diffraction and that of the support oxide. Based on X-ray absorption fine structure spectroscopy analysis we consider that the whole local structure of the investigated samples are distorted concerning the atomic number but the distances between atoms are almost the same as for standard Pd sample. Due to the strong modifications of the Pd cluster local structure, the metal-support interface may influence the electronic properties of metal clusters and thus their reactivity for absorption of the reactant molecules.

Keywords: metal-support interaction, supported metal catalysts, synchrotron radiation, X-ray absorption spectroscopy, X-raydiffraction

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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: 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: Dhurgham Al-Karawi, Nisreen Polus, Shakir Al-Zaidi, Sabah Jassim

Abstract:

The management of COVID-19 patients based on chest imaging is emerging as an essential tool for evaluating the spread of the pandemic which has gripped the global community. It has already been used to monitor the situation of COVID-19 patients who have issues in respiratory status. There has been increase to use chest imaging for medical triage of patients who are showing moderate-severe clinical COVID-19 features, this is due to the fast dispersal of the pandemic to all continents and communities. This article demonstrates the development of machine learning techniques for the test of COVID-19 patients using Chest X-Ray (CXR) images in nearly real-time, to distinguish the COVID-19 infection with a significantly high level of accuracy. The testing performance has covered a combination of different datasets of CXR images of positive COVID-19 patients, patients with viral and bacterial infections, also, people with a clear chest. The proposed AI scheme successfully distinguishes CXR scans of COVID-19 infected patients from CXR scans of viral and bacterial based pneumonia as well as normal cases with an average accuracy of 94.43%, sensitivity 95%, and specificity 93.86%. Predicted decisions would be supported by visual evidence to help clinicians speed up the initial assessment process of new suspected cases, especially in a resource-constrained environment.

Keywords: COVID-19, chest x-ray scan, artificial intelligence, texture analysis, local binary pattern transform, Gabor filter.

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Authors: Mingxin Zhang, Zhaogan Lu, Junyi Shen

Abstract:

In current common research reports, salient regions are usually defined as those regions that could present the main meaningful or semantic contents. However, there are no uniform saliency metrics that could describe the saliency of implicit image regions. Most common metrics take those regions as salient regions, which have many abrupt changes or some unpredictable characteristics. But, this metric will fail to detect those salient useful regions with flat textures. In fact, according to human semantic perceptions, color and texture distinctions are the main characteristics that could distinct different regions. Thus, we present a novel saliency metric coupled with color and texture features, and its corresponding salient region extraction methods. In order to evaluate the corresponding saliency values of implicit regions in one image, three main colors and multi-resolution Gabor features are respectively used for color and texture features. For each region, its saliency value is actually to evaluate the total sum of its Euclidean distances for other regions in the color and texture spaces. A special synthesized image and several practical images with main salient regions are used to evaluate the performance of the proposed saliency metric and other several common metrics, i.e., scale saliency, wavelet transform modulus maxima point density, and important index based metrics. Experiment results verified that the proposed saliency metric could achieve more robust performance than those common saliency metrics.

Keywords: salient regions, color and texture features, image segmentation, saliency metric

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Authors: Kyekyung Kim, Sangseung Kang, Suyoung Chi, Jaehong Kim

Abstract:

In recent years, IT convergence technology has been developed to get creative solution by combining robotics or sports science technology. Object detection and recognition have mainly applied to sports science field that has processed by recognizing face and by tracking human body. But object detection and recognition using vision sensor is challenge task in real world because of illumination. In this paper, object detection and recognition using vision sensor applied to sports simulator has been introduced. Face recognition has been processed to identify user and to update automatically a person athletic recording. Human body has tracked to offer a most accurate way of riding horse simulator. Combined image processing has been processed to reduce illumination adverse affect because illumination has caused low performance in detection and recognition in real world application filed. Face has recognized using standard face graph and human body has tracked using pose model, which has composed of feature nodes generated diverse face and pose images. Face recognition using Gabor wavelet and pose recognition using pose graph is robust to real application. We have simulated using ETRI database, which has constructed on horse riding simulator.

Keywords: Horse riding simulator, Object detection, Object recognition, User identification, Pose recognition.

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

Abstract:

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

Abstract:

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: 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: Rutanachai Thaipratum

Abstract:

Free radicals are atoms or molecules with unpaired electrons. Many diseases are caused by free radicals. Normally, free radical formation is controlled naturally by various beneficial compounds known as antioxidants. Several analytical methods have been used for qualitative and quantitative determination of antioxidants, and each has its own specificity. This project aimed to evaluate antioxidant activity of ethanolic and aqueous extracts from the rice paddy herb (Limnophila aromatica (Lam.) Merr.) measured by DPPH and Hydroxyl radical scavenging method. The results showed that averaged antioxidant activity measured in ethanolic extract (µmol Ascorbic acid equivalent/g fresh mass) were 67.09± 4.99 and 15.55±4.82 as determined by DPPH and Hydroxyl radical scavenging activity assays, respectively. Averaged antioxidant activity measured in aqueous extract (µmol Ascorbic acid equivalent/g fresh mass) were 21.08±1.25 and 10.14±3.94 as determined by DPPH and Hydroxyl radical scavenging activity assays respectively.

Keywords: Free radical, antioxidant, rice paddy herb, Limnophila aromatica (Lam.) Merr.

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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: 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: A. Galashev

Abstract:

Absorption spectra of infra-red (IR) radiation of the disperse water medium absorbing the most important greenhouse gases: CO2 , N2O , CH4 , C2H2 , C2H6 have been calculated by the molecular dynamics method. Loss of the absorbing ability at the formation of clusters due to a reduction of the number of centers interacting with IR radiation, results in an anti-greenhouse effect. Absorption of O3 molecules by the (H2O)50 cluster is investigated at its interaction with Cl- ions. The splitting of ozone molecule on atoms near to cluster surface was observed. Interaction of water cluster with Cl- ions causes the increase of integrated intensity of emission spectra of IR radiation, and also essential reduction of the similar characteristic of Raman spectrum. Relative integrated intensity of absorption of IR radiation for small water clusters was designed. Dependences of the quantity of weight on altitude for vapor of monomers, clusters, droplets, crystals and mass of all moisture were determined. The anti-greenhouse effect of clusters was defined as the difference of increases of average global temperature of the Earth, caused by absorption of IR radiation by free water molecules forming clusters, and absorption of clusters themselves. The greenhouse effect caused by clusters makes 0.53 K, and the antigreenhouse one is equal to 1.14 K. The increase of concentration of CO2 in the atmosphere does not always correlate with the amplification of greenhouse effect.

Keywords: Greenhouse gases, infrared absorption and Raman spectra, molecular dynamics method, water clusters.

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