Search results for: atomic orbitals

Authors: Zheng-Kuohai, Yang-Shengsheng, Li-Zhonghua, Zhao-Lin

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Materials used on exterior spacecraft surfaces are subjected to many environmental threats which can cause degradation, atomic oxygen is one of the most threats. We prepared organic silicon atomic-oxygen-protection film using method of polymerization. This paper presented the effects on the film structure and its durability of the preparation processing, and analyzed the polymerization theory, the film structure and composition of the film. At last, we tested the film in our ground based atomic oxygen simulator, and indicated that the film worked well.

Keywords: Atomic oxygen, siloxane, protection, plasma, polymerization.

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Authors: Nishant Rodrigues, Nicole Spanedda, Chilukuri K. Mohan, Arindam Chakraborty

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A crucial objective in quantum chemistry is the computation of the energy levels of chemical systems. This task requires electron-repulsion integrals as inputs and the steep computational cost of evaluating these integrals poses a major numerical challenge in efficient implementation of quantum chemical software. This work presents a moment-based machine learning approach for the efficient evaluation of electron-repulsion integrals. These integrals were approximated using linear combinations of a small number of moments. Machine learning algorithms were applied to estimate the coefficients in the linear combination. A random forest approach was used to identify promising features using a recursive feature elimination approach, which performed best for learning the sign of each coefficient, but not the magnitude. A neural network with two hidden layers was then used to learn the coefficient magnitudes, along with an iterative feature masking approach to perform input vector compression, identifying a small subset of orbitals whose coefficients are sufficient for the quantum state energy computation. Finally, a small ensemble of neural networks (with a median rule for decision fusion) was shown to improve results when compared to a single network.

Keywords: Quantum energy calculations, atomic orbitals, electron-repulsion integrals, ensemble machine learning, random forests, neural networks, feature extraction.

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Authors: Fangfang Chen, Chunlu Wang, Zhihong Tian, Shuyuan Jin, Tianle Zhang

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Attack graph is an integral part of modeling the overview of network security. System administrators use attack graphs to determine how vulnerable their systems are and to determine what security measures to deploy to defend their systems. Previous methods on AGG(attack graphs generation) are aiming at the whole network, which makes the process of AGG complex and non-scalable. In this paper, we propose a new approach which is simple and scalable to AGG by decomposing the whole network into atomic domains. Each atomic domain represents a host with a specific privilege. Then the process for AGG is achieved by communications among all the atomic domains. Our approach simplifies the process of design for the whole network, and can gives the attack graphs including each attack path for each host, and when the network changes we just carry on the operations of corresponding atomic domains which makes the process of AGG scalable.

Keywords: atomic domain, vulnerability, attack graphs, generation, computer security

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Authors: Shivalinge Gowda

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The total mass attenuation coefficients m/r, of some halides such as, NaCl, KCl, CuCl, NaBr, KBr, RbCl, AgCl, NaI, KI, AgBr, CsI, HgCl₂, CdI₂ and HgI₂ were determined at photon energies 279.2, 320.07, 514.0, 661.6, 1115.5, 1173.2 and 1332.5 keV in a well-collimated narrow beam good geometry set-up using a high resolution, hyper pure germanium detector. The mass attenuation coefficients and the effective atomic cross sections are found to be in good agreement with the XCOM values. From these mass attenuation coefficients, the effective atomic cross sections s_a, of the compounds were determined. These effective atomic cross section s_a data so obtained are then used to compute the effective atomic numbers Z_eff. For this, the interpolation of total attenuation cross-sections of photons of energy E in elements of atomic number Z was performed by using the logarithmic regression analysis of the data measured by the authors and reported earlier for the above said energies along with XCOM data for standard energies. The best-fit coefficients in the photon energy range of 250 to 350 keV, 350 to 500 keV, 500 to 700 keV, 700 to 1000 keV and 1000 to 1500 keV by a piecewise interpolation method were then used to find the Z_eff of the compounds with respect to the effective atomic cross section s_a from the relation obtained by piece wise interpolation method. Using these Z_eff values, the electron densities N_el of halides were also determined. The present Z_eff and N_el values of halides are found to be in good agreement with the values calculated from XCOM data and other available published values.

Keywords: Mass attenuation coefficient, atomic cross-section, effective atomic number, electron density.

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Authors: Setareh Shekarsaraei, Marjan Moridi, Nasser L. Hadipour

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In this study, nuclear magnetic resonance spectroscopy and nuclear quadrupole resonance spectroscopy parameters of 14N (Nitrogen in imidazole ring) in N–H…O hydrogen bonding for Histidine hydrochloride monohydrate were calculated via density functional theory. We considered a five-molecule model system of Histidine hydrochloride monohydrate. Also we examined the trends of environmental effect on hydrogen bonds as well as cooperativity. The functional used in this research is M06-2X which is a good functional and the obtained results has shown good agreement with experimental data. This functional was applied to calculate the NMR and NQR parameters. Some correlations among NBO parameters, NMR and NQR parameters have been studied which have shown the existence of strong correlations among them. Furthermore, the geometry optimization has been performed using M062X/6-31++G(d,p) method. In addition, in order to study cooperativity and changes in structural parameters, along with increase in cluster size, natural bond orbitals have been employed.

Keywords: Hydrogen bonding, Density Functional Theory (DFT), Natural bond Orbitals (NBO), cooperativity effects.

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Authors: S. Zhuiykov, Zh. Hai, H. Xu, C. Xue

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Unique and distinctive properties could be obtained on such two-dimensional (2D) semiconductor as tungsten trioxide (WO₃) when the reduction from multi-layer to one fundamental layer thickness takes place. This transition without damaging single-layer on a large spatial resolution remained elusive until the atomic layer deposition (ALD) technique was utilized. Here we report the ALD-enabled atomic-layer-precision development of a single layer WO₃ with thickness of 0.77±0.07 nm on a large spatial resolution by using (^tBuN)₂W(NMe₂)₂ as tungsten precursor and H₂O as oxygen precursor, without affecting the underlying SiO₂/Si substrate. Versatility of ALD is in tuning recipe in order to achieve the complete WO₃ with desired number of WO₃ layers including monolayer. Governed by self-limiting surface reactions, the ALD-enabled approach is versatile, scalable and applicable for a broader range of 2D semiconductors and various device applications.

Keywords: Atomic layer deposition, tungsten oxide, WO3, two-dimensional semiconductors, single fundamental layer.

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Authors: Zhao Jing, Bai Yongqing, Shi Qiaofang, Zang Yang, Zhang Huaihao

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Advances in software technology enable the computational chemistry to be commonly applied in various research fields, especially in pedagogy. Thus, in order to expand and improve experimental instructions of computational chemistry for undergraduates, we designed an introductory experiment—research on acrylamide molecular structure and physicochemical properties. Initially, students construct molecular models of acrylamide and polyacrylamide in Gaussian and Materials Studio software respectively. Then, the infrared spectral data, atomic charge and molecular orbitals of acrylamide as well as solvation effect of polyacrylamide are calculated to predict their physicochemical performance. At last, rheological experiments are used to validate these predictions. Through the combination of molecular simulation (performed on Gaussian, Materials Studio) with experimental verification (rheology experiment), learners have deeply comprehended the chemical nature of acrylamide and polyacrylamide, achieving good learning outcomes.

Keywords: Upper-division undergraduate, computer-based learning, laboratory instruction, amides, molecular modeling, spectroscopy.

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Authors: Rafal Michalski, Jakub Zygadlo

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We present the concept and scientific methods and algorithms of our computation system called ATOMIC MATTERS. This is the first presentation of the new computer package, that allows its user to describe physical properties of atomic localized electron systems subject to electromagnetic interactions. Our solution applies to situations where an unclosed electron 2p/3p/3d/4d/5d/4f/5f subshell interacts with an electrostatic potential of definable symmetry and external magnetic field. Our methods are based on Crystal Electric Field (CEF) approach, which takes into consideration the electrostatic ligands field as well as the magnetic Zeeman effect. The application allowed us to predict macroscopic properties of materials such as: Magnetic, spectral and calorimetric as a result of physical properties of their fine electronic structure. We emphasize the importance of symmetry of charge surroundings of atom/ion, spin-orbit interactions (spin-orbit coupling) and the use of complex number matrices in the definition of the Hamiltonian. Calculation methods, algorithms and convention recalculation tools collected in ATOMIC MATTERS were chosen to permit the prediction of magnetic and spectral properties of materials in isostructural series.

Keywords: Atomic matters, crystal electric field, spin-orbit coupling, localized states, electron subshell, fine electronic structure.

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Authors: Thomas Bryan, Veton Kepuska, Ivica Kostanic

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A simple adaptive voice activity detector (VAD) is implemented using Gabor and gammatone atomic decomposition of speech for high Gaussian noise environments. Matching pursuit is used for atomic decomposition, and is shown to achieve optimal speech detection capability at high data compression rates for low signal to noise ratios. The most active dictionary elements found by matching pursuit are used for the signal reconstruction so that the algorithm adapts to the individual speakers dominant time-frequency characteristics. Speech has a high peak to average ratio enabling matching pursuit greedy heuristic of highest inner products to isolate high energy speech components in high noise environments. Gabor and gammatone atoms are both investigated with identical logarithmically spaced center frequencies, and similar bandwidths. The algorithm performs equally well for both Gabor and gammatone atoms with no significant statistical differences. The algorithm achieves 70% accuracy at a 0 dB SNR, 90% accuracy at a 5 dB SNR and 98% accuracy at a 20dB SNR using 30d B SNR as a reference for voice activity.

Keywords: Atomic Decomposition, Gabor, Gammatone, Matching Pursuit, Voice Activity Detection.

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Authors: Tomio Iwasaki, Yosuke Kawahito

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The adhesion strength and wettability at the interfaces between a polyetheretherketone (PEEK) resin and titanium dioxide (TiO2) have become more important because direct joining of PEEK resin and titanium (Ti), whose surface has usually the oxide (TiO2), is needed not only in vehicles such as airplanes, automobiles, and space vehicles, but also in medical devices such as implants. To realize strong joint between the PEEK resin and TiO2, the dependence of the adhesion strength and wettability on crystal orientations of rutile TiO2 were investigated by using molecular simulations. Molecular dynamics simulations were conducted by combining quantum-mechanics equation of electrons with Newton’s equation of motion of nuclear coordinates (atomic coordinates). By putting a PEEK-resin sphere on a rutile TiO2 surface and by heating the system to 650 K, the contact angles at the interfaces were calculated to evaluate the wettability. After the system is cooled to 300 K from 650 K, to evaluate the adhesin strength, the adhesive fracture energy is calculated as the difference between the energy of the PEEK-TiO2 attached state and that of the PEEK-TiO2 detached state. The results of the contact angles showed that PEEK resin on the TiO2(100) and that on the TiO2(001) surface has low wettability with large contact angles. On the other hand, PEEK resin on the TiO2(110) surface has high wettability with a small contact angle. The results of the adhesive fracture energies showed that the adhesion at the PEEK-resin/TiO2(100) and PEEK-resin/TiO2(001) interfaces are weak. On the other hand, the adhesion at the PEEK-resin/TiO2(110) interface is strong. To clarify the reason that the higher wettability and stronger adhesion are obtained at the PEEK/TiO2(110) interface than at the at the PEEK/TiO2(100) and PEEK/TiO2(001) interfaces, atomic configurations at the interfaces were visualized. The atomic configuration at the PEEK/TiO2(110) interface showed that the lattice-matched coherent interface is realized, and the atomic density is high. On the other hand, the atomic configuration at the PEEK/TiO2(001) interface showed the lattice-unmatched incoherent interface. The atomic configuration at the PEEK/TiO2(100) interface showed that the atomic density is very low although the lattice-matched interface is realized. Therefore, the lattice matching and the high atomic density at the PEEK/TiO2(001) interface are considered to be dominant factors in the high wettability and strong adhesion.

Keywords: Adhesion, direct joining, PEEK, TiO2, wettability.

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Authors: Debesh R. Roy

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The fundamental issue in understanding the origin and growth mechanism of nanomaterials, from a fundamental unit is a big challenging problem to the scientists. Recently, an immense attention is generated to the researchers for prediction of exceptionally stable atomic cluster units as the building units for future smart materials. The present study is a systematic investigation on the stability and electronic properties of a series of bimetallic (semiconductor-alkaline earth) clusters, viz., BxMg3 (x=1-5) is performed, in search for exceptional and/ or unusual stable motifs. A very popular hybrid exchange-correlation functional, B3LYP along with a higher basis set, viz., 6-31+G[d,p] is employed for this purpose under the density functional formalism. The magic stability among the concerned clusters is explained using the jellium model. It is evident from the present study that the magic stability of B4Mg3 cluster arises due to the jellium shell closure.

Keywords: Atomic Clusters, Density Functional Theory, Jellium Model, Magic Clusters, Smart Nanomaterials.

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Authors: Thomas Bryan, Veton Kepuska, Ivica Kostanic

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Speaker recognition is performed in high Additive White Gaussian Noise (AWGN) environments using principals of Computational Auditory Scene Analysis (CASA). CASA methods often classify sounds from images in the time-frequency (T-F) plane using spectrograms or cochleargrams as the image. In this paper atomic decomposition implemented by matching pursuit performs a transform from time series speech signals to the T-F plane. The atomic decomposition creates a sparsely populated T-F vector in “weight space” where each populated T-F position contains an amplitude weight. The weight space vector along with the atomic dictionary represents a denoised, compressed version of the original signal. The arraignment or of the atomic indices in the T-F vector are used for classification. Unsupervised feature learning implemented by a sparse autoencoder learns a single dictionary of basis features from a collection of envelope samples from all speakers. The approach is demonstrated using pairs of speakers from the TIMIT data set. Pairs of speakers are selected randomly from a single district. Each speak has 10 sentences. Two are used for training and 8 for testing. Atomic index probabilities are created for each training sentence and also for each test sentence. Classification is performed by finding the lowest Euclidean distance between then probabilities from the training sentences and the test sentences. Training is done at a 30dB Signal-to-Noise Ratio (SNR). Testing is performed at SNR’s of 0 dB, 5 dB, 10 dB and 30dB. The algorithm has a baseline classification accuracy of ~93% averaged over 10 pairs of speakers from the TIMIT data set. The baseline accuracy is attributable to short sequences of training and test data as well as the overall simplicity of the classification algorithm. The accuracy is not affected by AWGN and produces ~93% accuracy at 0dB SNR.

Keywords: Time-frequency plane, atomic decomposition, envelope sampling, Gabor atoms, matching pursuit, sparse dictionary learning, sparse autoencoder.

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Authors: L.C. Ciobotaru

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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: 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: S. Krustev, V. Angelova, P. Zaprjanova

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Selenium (Se) is an essential micro-nutrient for human and animals but it is highly toxic. Its organic compounds play an important role in biochemistry and nutrition of the cells. Concentration levels of this element in the different regions of the world vary considerably. This study aimed to compare the availability and levels of the Se in some rural areas of the Balkan Peninsula and relationship with the concentrations of other trace elements. For this purpose soil samples and wheat grains from different regions of Bulgaria, Serbia, Nord Macedonia, Romania, and Greece situated far from large industrial centers have been analyzed. The main methods for their determination were the atomic spectral techniques – atomic absorption and plasma atomic emission. As a result of this study, data on microelements levels from the main grain-producing regions of the Balkan Peninsula were determined and systematized. The presented results confirm the low levels of Se in this region: 0.222– 0.962 mg.kg^-1 in soils and 0.001 - 0.005 mg.kg^-1 in wheat grains and require measures to offset the effect of this deficiency.

Keywords: Agricultural soils, Balkan Peninsula, rural areas, selenium.

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Authors: Homayon Ahmad Panahi, Mahshid Nikpour Nezhati, Faranak Mahmoudi, Elham Moniri, Meghdad Karimi

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A new chelating resin is prepared by coupling Amberlite XAD-4 with 1-amino-2-naphthole through an azo spacer. The resulting sorbent has been characterized by FT-IR, elemental analysis and thermogravimetric analysis (TGA) and studied for preconcentrating of Fe (II) using flame atomic absorption spectrometry (FAAS) for metal monitoring. The optimum pH value for sorption of the iron ions was 6.5. The resin was subjected to evaluation through batch binding of mentioned metal ion. Quantitative desorption occurs instantaneously with 0.5 M HNO3. The sorption capacity was found 4.1 mmol.g-1 of resin for Fe (II) in the aqueous solution. The chelating resin can be reused for 10 cycles of sorption-desorption without any significant change in sorption capacity. A recovery of 97% was obtained the metal ions with 0.5 M HNO3 as eluting agent. The method was applied for metal ions determination from industrial waste water sample.

Keywords: Amberlite XAD-4, Iron (II), Flame atomic absorption, Chelator, 1-amino-2- naphthole

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Authors: Pathravut Klinklom, Apanee Luengnaruemitchai, Samai Jai-In

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In this research, CaO-ZnO catalysts (with various Ca:Zn atomic ratios of 1:5, 1:3, 1:1, and 3:1) prepared by incipientwetness impregnation (IWI) and co-precipitation (CP) methods were used as a catalyst in the transesterification of palm oil with methanol for biodiesel production. The catalysts were characterized by several techniques, including BET method, CO2-TPD, and Hemmett Indicator. The effects of precursor concentration, and calcination temperature on the catalytic performance were studied under reaction conditions of a 15:1 methanol to oil molar ratio, 6 wt% catalyst, reaction temperature of 60°C, and reaction time of 8 h. At Ca:Zn atomic ratio of 1:3 gave the highest FAME value owing to a basic properties and surface area of the prepared catalyst.

Keywords: CaO, ZnO, Biodiesel, Impregnation, Coprecipitation.

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Authors: Yasser M. Moustafa, Rania E. Morsi, Mohammed Fathy

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Multiwall carbon nanotubes, prepared by chemical vapor deposition, have an average diameter of 60-100 nm as shown by High Resolution Transmittance Electron Microscope, HR-TEM. The Multiwall carbon nanotubes (MWCNTs) were further characterized using X-ray Diffraction and Raman Spectroscopy. Mercury uptake capacity of MWCNTs was studied using batch adsorption method at different concentration ranges up to 150 ppm. Mercury concentration (before and after the treatment) was measured using cold vapor atomic absorption spectroscopy. The effect of time, concentration, pH and adsorbent dose were studied. MWCNT were found to perform complete absorption in the sub-ppm concentrations (parts per billion levels) while for high concentrations, the adsorption efficiency was 92% at the optimum conditions; 0.1 g of the adsorbent at 150 ppm mercury (II) solution. The adsorption of mercury on MWCNTs was found to follow the Freundlich adsorption isotherm and the pseudo-second order kinetic model.

Keywords: Cold Vapor Atomic Absorption Spectroscopy, Hydride System, Mercury Removing, Multi Wall Carbon Nanotubes.

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Authors: Santanu Ray, Alexander G. Shard

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The adsorption of bovine serum albumin (BSA), immunoglobulin G (IgG) and fibrinogen (Fgn) on fluorinated selfassembled monolayers have been studied using time of flight secondary ion mass spectrometry (ToF-SIMS) and Spectroscopic Ellipsometry (SE). The objective of the work has to establish the utility of ToF-SIMS for the determination of the amount of protein adsorbed on the surface. Quantification of surface adsorbed proteins was carried out using SE and a good correlation between ToF-SIMS results and SE was achieved. The surface distribution of proteins were also analysed using Atomic Force Microscopy (AFM). We show that the surface distribution of proteins strongly affect the ToFSIMS results.

Keywords: ToF-SIMS, Spectroscopic Ellipsometry, Protein, Atomic Force Microscopy.

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Authors: Zeinab Jokar, Mohammad Reza Moslemi

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In this work, we study the behavior of introducing atomic size vacancy in a graphene nanoribbon superlattice. Our investigations are based on the density functional theory (DFT) with the Local Density Approximation in Atomistix Toolkit (ATK). We show that, in addition to its shape, the position of vacancy has a major impact on the electrical properties of a graphene nanoribbon superlattice. We show that the band gap of an armchair graphene nanoribbon may be tuned by introducing an appropriate periodic pattern of vacancies. The band gap changes in a zig-zag manner similar to the variation of band gap of a graphene nanoribbon by changing its width.

Keywords: Antidot, Atomistix ToolKit, Superlattice, Vacancy.

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Authors: V. Heral

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Ideas about the mechanism of heterogeneous catalytic hydrogenation are diverse. The Horiuti-Polanyi mechanism is most often referred to base on the idea of a semi-hydrogenated state. In our opinion, it does not represent a satisfactory explanation of the hydrogenation mechanism because, for example, (1) It neglects the fact that the bond of atomic hydrogen to the metal surface is strongly polarized, (2) It does not explain why a surface deprived of atomic hydrogen (by thermal desorption or by alkyne) loses isomerization capabilities, but hydrogenation capabilities remain preserved, (3) It was observed that during the hydrogenation of 1-alkenes, the reaction can be of the 0th order to hydrogen and to the alkene at the same time, which is excluded during the competitive adsorption of both reactants on the catalyst surface. We offer an alternative mechanism that satisfactorily explains many of the ambiguities: It is the idea of an independent course of olefin isomerization, catalyzed by acidic atomic hydrogen bonded on the surface of the catalyst, in addition to the hydrogenation itself, in which a two-layer complex appears on the surface of the catalyst: olefin bound to the surface and molecular hydrogen bound to it in the second layer. The rate-determining step of hydrogenation is the conversion of this complex into the final product. In our opinion, the Horiuti-Polanyi mechanism is flawed, and we naturally think that our two-layer theory better describes the experimental findings.

Keywords: Acidity of hydrogenation catalyst, Horiuti-Polanyi, hydrogenation, two-layer hydrogenation.

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Authors: Ibtissem Gammoudi, Ndeye Rokhaya Faye, Fabien Moroté, Daniel Moynet, Christine Grauby-Heywang, Touria Cohen-Bouhacina

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The objective of the present investigation was to evaluate the morphology of Escherchia coli bacteria in interaction with SiO2 nanoparticles. This study was made by atomic force microscopy and quartz crystal microbalance using SiO2 nanoparticles with 10nm, 50nm and 100nm diameter and bacteria immobilized on polyelectrolyte multilayer films obtained by spin coating or by “layer by layer” (LbL) method.

Keywords: Atomic Force Microscopy, Escherichia coli, Quartz Crystal Microbalance, polyelectrolyte, silica nanoparticle.

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Authors: Krassimir Genov, Vladimir Georgiev, Todor Batakliev, Dipak K. Sarker

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The Bulgarian natural expanded mineral obtained from Bentonite AD perlite (A deposit of "The Broken Mountain" for perlite mining, near by the village of Vodenicharsko, in the municipality of Djebel), was loaded with silver (as ion form - Ag+ 2 and 5 wt% by the incipient wetness impregnation method), and as atomic silver - Ag0 using Tollen-s reagent (silver mirror reaction). Some physicochemical characterization of the samples are provided via: DC arc-AES, XRD, DR-IR and UV-VIS. The aim of this work was to obtain and test the silver-loaded catalyst for ozone decomposition. So the samples loaded with atomic silver show ca. 80% conversion of ozone 20 minutes after the reaction start. Then conversion decreases to ca. 20 % but stay stable during the prolongation of time.

Keywords: aluminum-silicates, Ag/perlite expanded glass, ozone decomposition

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Authors: Masaumi Nakahara, Sou Watanabe, Hiromichi Ogi, Atsuhiro Shibata, Kazunori Nomura

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In the Japan Atomic Energy Agency, three types of experimental research, advanced reactor fuel reprocessing, radioactive waste disposal, and nuclear fuel cycle technology, have been carried out at the Chemical Processing Facility. The facility has generated high level radioactive liquid and solid wastes in hot cells. The high level radioactive solid waste is divided into three main categories, a flammable waste, a non-flammable waste, and a solid reagent waste. A plastic product is categorized into the flammable waste and molten with a heating mantle. The non-flammable waste is cut with a band saw machine for reducing the volume. Among the solid reagent waste, a used adsorbent after the experiments is heated, and an extractant is decomposed for its stabilization. All high level radioactive solid wastes in the hot cells are packed in a high level radioactive solid waste can. The high level radioactive solid waste can is transported to the 2nd High Active Solid Waste Storage in the Tokai Reprocessing Plant in the Japan Atomic Energy Agency.

Keywords: High level radioactive solid waste, advanced reactor fuel reprocessing, radioactive waste disposal, nuclear fuel cycle technology.

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Authors: Mudafara S. Bengleil, Juma M. Orfi, Iman Abdelgader

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Since nickel is a known toxic and carcinogenic metal, the present study was designed to evaluate the level of nickel released into the saliva of orthodontic patients. Non-stimulated saliva was collected from 18 patients attending The Orthodontic Clinic of Dental Faculty of Benghazi University. Patients were divided into two groups and level of nickel was determined by atomic absorption spectrophotometry. Nickel concentration value (mg/L) in first group prior to starting treatment was 0.097± 0.071. An increase in level of nickel was followed by decrease 4 and 8 weeks after applying the arch wire (0.208± 0.112) and (0.077±0.056 mg/L) respectively. Nickel levels in saliva of the second group were showed minimal variation and ranged from 0.061± 0.044mg/L to 0.083±0.054 throughout period of study. It may be concluded that there could be a release of nickel from the appliances used in first group but it doesn't reach toxic level in saliva.

Keywords: Atomic absorption spectrophotometry, nickel, orthodontic treatment, saliva, toxicity.

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Authors: Elham Farahmand, Fatimah Ibrahim, Samira Hosseini, Ivan Djordjevic, Leo. H. Koole

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Compositions of different molar ratios of polymethylmethacrylate-co-methacrylic acid (PMMA-co-MAA) were synthesized via free-radical polymerization. Polymer coated surfaces have been produced on silicon wafers. Coated samples were analyzed by atomic force microscopy (AFM). The results have shown that the roughness of the surfaces have increased by increasing the molar ratio of monomer methacrylic acid (MAA). This study reveals that the gradual increase in surface roughness is due to the fact that carboxylic functional groups have been generated by MAA segments. Such surfaces can be desirable platforms for fabrication of the biosensors for detection of the viruses and diseases.

Keywords: Polymethylmethacrylate-co-methacrylic acid (PMMA-co-MAA), Polymeric material, Atomic Force Microscopy, roughness, carboxylic functional groups.

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Authors: S.Solaymani, T.Ghodselahi, N.B.Nezafat, H.Zahrabi, A.Gelali

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The morphological parameter of a thin film surface can be characterized by power spectral density (PSD) functions which provides a better description to the topography than the RMS roughness and imparts several useful information of the surface including fractal and superstructure contributions. Through the present study Nanoparticle copper/carbon composite films were prepared by co-deposition of RF-Sputtering and RF-PECVD method from acetylene gas and copper target. Surface morphology of thin films is characterized by using atomic force microscopy (AFM). The Carbon content of our films was obtained by Rutherford Back Scattering (RBS) and it varied from .4% to 78%. The power values of power spectral density (PSD) for the AFM data were determined by the fast Fourier transform (FFT) algorithms. We investigate the effect of carbon on the roughness of thin films surface. Using such information, roughness contributions of the surface have been successfully extracted.

Keywords: Atomic force microscopy, Fast Fourier transform, Power spectral density, RBS.

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Authors: Sherif S. Nafee, Amir K. Al-Ramady, Salem S. Shaheen

Abstract:

Evaluated nuclear decay data for the 217Po nuclide is presented in the present work. These data include recommended values for the half-life T1/2, α-, β-- and γ-ray emission energies and probabilities. Decay data from 221Rn α and 217Bi β—decays are presented. Q(α) has been updated based on the recent published work of the Atomic Mass Evaluation AME2012. In addition, the logft values were calculated using the Logft program from the ENSDF evaluation package. Moreover, the total internal conversion electrons and the K-shell to L-shell and L-shell to M-shell and to N-shell conversion electrons ratios K/L, L/M and L/N have been calculated using Bricc program. Meanwhile, recommendation values or the multi-polarities have been assigned based on recently measurement yield a better intensity balance at the 254 keV and 264 keV gamma transitions.

Keywords: Atomic Mass Evaluation, Nuclear Data Evaluation, Total Electron Conversion Electrons.

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Authors: Zone-Ching Lin, Hao-Yuan Jheng, Shih-Hung Ma

Abstract:

The present paper proposes using atomic force microscopy (AFM) and the concept of specific down force energy (SDFE) to establish a method for fabricating and cutting the burr for Y shape nanochannel on silicon (Si) substrate. For fabricating Y shape nanochannel, it first makes the experimental cutting path planning for fabricating Y shape nanochannel until the fifth cutting layer. Using the constant down force by AFM and SDFE theory and following the experimental cutting path planning, the cutting depth and width of each pass of Y shape nanochannel can be predicted by simulation. The paper plans the path for cutting the burr at the edge of Y shape nanochannel. Then, it carries out cutting the burr along the Y nanochannel edge by using a smaller down force. The height of standing burr at the edge is required to be below the set value of 0.54 nm. The results of simulation and experiment of fabricating and cutting the burr for Y shape nanochannel is further compared.

Keywords: Atomic force microscopy, nanochannel, specific down force energy, Y shape, burr, silicon.

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Authors: Bastian Hartmann, Christoph Schauer, Norbert Link

Abstract:

This paper addresses the problem of recognizing and interpreting the behavior of human workers in industrial environments for the purpose of integrating humans in software controlled manufacturing environments. In this work we propose a generic concept in order to derive solutions for task-related manual production applications. Thus, we are able to use a versatile concept providing flexible components and being less restricted to a specific problem or application. We instantiate our concept in a spot welding scenario in which the behavior of a human worker is interpreted when performing a welding task with a hand welding gun. We acquire signals from inertial sensors, video cameras and triggers and recognize atomic actions by using pose data from a marker based video tracking system and movement data from inertial sensors. Recognized atomic actions are analyzed on a higher evaluation level by a finite state machine.

Keywords: activity recognition, task modeling, marker-based video-tracking, inertial sensors.

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