Search results for: two dimensional van der Waals crystal

Authors: Shin Yoneda, Mikiya Kato, Kosuke Murate, Kodo Kawase

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In recent years, there have been numerous attempts to smuggle narcotic drugs and chemicals by concealing them in international mail. Combatting this requires a non-destructive technique that can identify such illicit substances in mail. Terahertz (THz) waves can pass through a wide variety of materials, and many chemicals show specific frequency-dependent absorption, known as a spectral fingerprint, in the THz range. Therefore, it is reasonable to investigate non-destructive mail inspection techniques that use THz waves. For this reason, in this work, we tried to identify reagents under high attenuation shielding materials using injection-seeded THz-wave parametric generator (is-TPG). Our THz spectroscopic imaging system using is-TPG consisted of two non-linear crystals for emission and detection of THz waves. A micro-chip Nd:YAG laser and a continuous wave tunable external cavity diode laser were used as the pump and seed source, respectively. The pump beam and seed beam were injected to the LiNbO₃ crystal satisfying the noncollinear phase matching condition in order to generate high power THz-wave. The emitted THz wave was irradiated to the sample which was raster scanned by the x-z stage while changing the frequencies, and we obtained multispectral images. Then the transmitted THz wave was focused onto another crystal for detection and up-converted to the near infrared detection beam based on nonlinear optical parametric effects, wherein the detection beam intensity was measured using an infrared pyroelectric detector. It was difficult to identify reagents in a cardboard box because of high noise levels. In this work, we introduce improvements for noise reduction and image clarification, and the intensity of the near infrared detection beam was converted correctly to the intensity of the THz wave. A Gaussian spatial filter is also introduced for a clearer THz image. Through these improvements, we succeeded in identification of reagents hidden in a 42-mm thick cardboard box filled with several obstacles, which attenuate 56 dB at 1.3 THz, by improving analysis methods. Using this system, THz spectroscopic imaging was possible for saccharides and may also be applied to cases where illicit drugs are hidden in the box, and multiple reagents are mixed together. Moreover, THz spectroscopic imaging can be achieved through even thicker obstacles by introducing an NIR detector with higher sensitivity.

Keywords: nondestructive inspection, principal component analysis, terahertz parametric source, THz spectroscopic imaging

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Authors: K. V. Ramanaiah, R. Jagan, N. N. Murthy

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Trinuclear oxo-centered carboxylate-bridged iron complexes, [Fe3(µ3-O)(µ2-O2CR)L¬3]+/0 (where R = alkyl or aryl; L = H2O, ROH, Py, solvent) have attracted tremendous attention because of their interesting structural and magnetic properties, exhibit mixed-valent trapped and de-trapped states, and have bioinorganic relevance. The presence of a trinuclear iron binding center has been implicated in the formation of both bacterial and human iron storage protein, Ft. They are used as precursors for the synthesis of models for the active-site structures of non-heme proteins, hemerythrin (Hr), methane monooxygenase (MMO) and polyiron storage protein, ferritin (Ft). Used as important building blocks for the design and synthesis of supramolecules this can exhibit single molecular magnetism (SMM). Such studies have often employed simple and compact carboxylate ligands and the use of bulky carboxylates is scarce. In the present study, we employed two different type of sterically hindered carboxylates and synthesized a series of novel oxo-centered, carboxylate-bridged triiron complexes of general formula [Fe3(O)(O2CCPh3)6L3]X (L = H2O, 1; py, 2; 4-NMe2py, 3; X = ClO4; L = CH3CN, 4; X = FeCl4) and [Fe3(O)(O2C-anth)6L3]X (L = H2O, 5; X = ClO4; L = CH3OH, 6; X = Cl). Along with complex [Fe(OMe)2(O2CCPh3)]10, 7 was prepared by the self-assemble of anhydrous FeCl3, sodium triphenylacetate and sodium methoxide at ratio of 1:1:2 in CH3OH. The Electronic absorption spectra of these complexes 1-6, in CH2Cl2 display weak bands at near FTIR region (970-1135 nm, ε > 15M-1cm-1). For complex 7, one broad band centered at ~670nm and also an additional intense charge transfer (L→M or O→M) bands between 300 to 550nm observed for all the complexes. Paramagnetic 1H NMR is introduced as a good probe for the characterization of trinuclear oxo - cantered iron compounds in solution when the L ligand coordinated to iron varies as: H2O, py, 4-NMe2py, and CH3OH. The solution state magnetic moment values calculated by using Evans method for all the complexes and also solid state magnetic moment value of complex, 7 was calculated by VSM method, which is comparable with solution state value. These all magnetic moment values indicate there is a spin exchange process through oxo and carboxylate bridges in between two irons (d5). The ESI-mass data complement the data obtained from single crystal X-ray structure. Further purity of the compounds was confirmed by elemental analysis. Finally, structural determination of complexes 1, 3, 4, 5, 6 and 7 were unambiguously conformed by single crystal x-ray studies.

Keywords: decanuclear, paramagnetic NMR, trinuclear, uv-visible

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Authors: Changyong Liu, Junda Tong, Feng Xu, Ninggui Huang

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In the injection molding process, the performance of cooling channels is crucial to the part quality. Through the application of conformal cooling channels fabricated via metal additive manufacturing, part distortion, warpage can be greatly reduced and cycle time can be greatly shortened. However, the properties of additively manufactured conformal cooling channels are quite different from conventional drilling processes such as the poorer dimensional accuracy and larger surface roughness. These features have significant influences on its cooling performance. In this study, test molds with the cooling channel diameters of φ2 mm, φ3 mm and φ4 mm were fabricated via selective laser melting and conventional drilling process respectively. A test system was designed and manufactured to measure the pressure difference between the channel inlet and outlet, the coolant flow rate and the temperature variation during the heating process. It was found that the cooling performance of SLM-fabricated channels was poorer than drilled cooling channels due to the smaller sectional area of cooling channels resulted from the low dimensional accuracy and the unmolten particles adhered to the channel surface. Theoretical models were established to determine the friction factor and heat transfer coefficient of SLM-fabricated cooling channels. These findings may provide guidance to the design of conformal cooling channels.

Keywords: conformal cooling channels, selective laser melting, cooling performance, injection molding

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Authors: Shoukat Ali, Amjad Hussain, Latif-ur-Rehman, Sehrish Inam

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Radiotherapy plays an important role in the management of cancer patients. Approximately 50% of the cancer patients receive radiotherapy at one point or another during the course of treatment. The entire radiotherapy treatment of curative intent is divided into different phases, depending on the histology of the tumor. The established protocols are useful in deciding the total dose, fraction size, and numbers of phases. The objective of this study was to evaluate the dosimetric differences between the conventional treatment protocols and the three-dimensional conformal simultaneously integrated boost (SIB) plans for three different tumors sites (i.e. bladder, breast, and brain). A total of 30 patients with brain, breast and bladder cancers were selected in this retrospective study. All the patients were CT simulated initially. The primary physician contoured PTV1 and PTV2 in the axial slices. The conventional doses prescribed for brain and breast is 60Gy/30 fractions, and 64.8Gy/36 fractions for bladder treatment. For the SIB plans biological effective doses (BED) were calculated for 25 fractions. The two conventional (Phase I and Phase II) and a single SIB plan for each patient were generated on Eclipse™ treatment planning system. Treatment plans were compared and analyzed for coverage index, conformity index, homogeneity index, dose gradient and organs at risk doses.In both plans 95% of PTV volume received a minimum of 95% of the prescribe dose. Dose deviation in the optic chiasm was found to be less than 0.5%. There is no significant difference in lung V20 and heart V30 in the breast plans. In the rectum plans V75%, V50% and V25% were found to be less than 1.2% different. Deviation in the tumor coverage, conformity and homogeneity indices were found to be less than 1%. SIB plans with three dimensional conformal radiotherapy technique reduce the overall treatment time without compromising the target coverage and without increasing dose to the organs at risk. The higher dose per fraction may increase the late effects to some extent. Further studies are required to evaluate the late effects with the intention of standardizing the SIB technique for practical implementation.

Keywords: coverage index, conformity index, dose gradient, homogeneity index, simultaneously integrated boost

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Authors: Bhim Kumar Dahal

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Transportation network development in the developing country is in rapid pace. The majority of the network belongs to railway and expressway which passes through diverse topography, landform and geological conditions despite the avoidance principle during route selection. Construction of such networks demand many low to high embankment which required improvement in the foundation soil. This paper is mainly focused on the various advanced ground improvement techniques used to improve the soft soil, modelling approach and its predictability for embankments construction. The ground improvement techniques can be broadly classified in to three groups i.e. densification group, drainage and consolidation group and reinforcement group which are discussed with some case studies.  Various methods were used in modelling of the embankments from simple 1-dimensional to complex 3-dimensional model using variety of constitutive models. However, the reliability of the predictions is not found systematically improved with the level of sophistication.  And sometimes the predictions are deviated more than 60% to the monitored value besides using same level of erudition. This deviation is found mainly due to the selection of constitutive model, assumptions made during different stages, deviation in the selection of model parameters and simplification during physical modelling of the ground condition. This deviation can be reduced by using optimization process, optimization tools and sensitivity analysis of the model parameters which will guide to select the appropriate model parameters.

Keywords: cement, improvement, physical properties, strength

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Authors: Kai-Sheng Ji, Yi-Feng Lin

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The pervaporation process for solvent and water separation has attracted research attention due to its lower energy consumption compared with conventional distillation processes. The membranes used for the pervaporation approach should exhibit high flux and separation factors. In this study, the ZIF-7 crystal particles were successfully incorporated into chitosan (CS) membranes to form ZIF-7/CS mixed-matrix membranes. The as-prepared ZIF-7/CS mixed-matrix membranes were used to separate mixtures of water/ethanol at 25℃ in the pervaporation process. The mixed-matrix membranes with different ZIF-7 wt% incorporation showed better separation efficiency than the pristine CS membranes because of the smaller pore size of the mixed-matrix membranes. The separation factor and the flux of the ZIF-7/CS membranes clearly exceed the upper limit of the previously reported CS-based and mixed-matrix membranes.

Keywords: pervaporation, chitosan, ZIF-7, memberane separation

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Authors: Jacques Cuenca, Claudio Colangeli, Agnieszka Mroz, Karl Janssens, Gunther Riexinger, Antonio D'Antuono, Giuseppe Pandarese, Milena Martarelli, Gian Marco Revel, Carlos Barcena Martin

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This study presents an on-site acoustic inspection methodology for quality and performance evaluation of building components. The work focuses on global and detailed sound source localisation, by successively performing acoustic beamforming and sound intensity measurements. A portable experimental setup is developed, consisting of an omnidirectional broadband acoustic source and a microphone array and sound intensity probe. Three main acoustic indicators are of interest, namely the sound pressure distribution on the surface of components such as walls, windows and junctions, the three-dimensional sound intensity field in the vicinity of junctions, and the sound transmission loss of partitions. The measurement data is post-processed and converted into a three-dimensional numerical model of the acoustic indicators with the help of the simultaneously acquired geolocation information. The three-dimensional acoustic indicators are then integrated into an augmented reality platform superimposing them onto a real-time visualisation of the spatial environment. The methodology thus enables a measurement-supported inspection process of buildings and the correction of errors during construction and refurbishment. Two experimental validation cases are shown. The first consists of a laboratory measurement on a full-scale mockup of a room, featuring a prefabricated panel. The latter is installed with controlled defects such as lack of insulation and joint sealing material. It is demonstrated that the combined acoustic and augmented reality tool is capable of identifying acoustic leakages from the building defects and assist in correcting them. The second validation case is performed on a prefabricated room at a near-completion stage in the factory. With the help of the measurements and visualisation tools, the homogeneity of the partition installation is evaluated and leakages from junctions and doors are identified. Furthermore, the integration of acoustic indicators together with thermal and geometrical indicators via the augmented reality platform is shown.

Keywords: acoustic inspection, prefabricated building components, augmented reality, sound source localization

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Authors: Bing-Jing Li, Sih-Yin Wang, Tse-Chun Yeh, Yuan-Bin Chen

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Microwave dielectric ceramic materials of (Mg1-xNix)2(Ti0.95Sn0.05)O4 for x = 0.01, 0.03, 0.05, 0.07 and 0.09 were prepared and sintered at 1250–1400ºC. The microstructure and microwave dielectric properties of the ceramic materials were examined and measured. The observations shows that the content of Ni2+ ions has little effect on the crystal structure, dielectric constant, temperature coefficient of resonant frequency (τf) and sintering temperatures of the ceramics. However, the quality values (Q×f) are greatly improved due to the addition of Ni2+ ions. The present study showed that the ceramic material prepared for x = 0.05 and sintered at 1325ºC had the best Q×f value of 392,000 GHz, about 23% improvement compared with that of Mg2(Ti0.95Sn0.05)O4.

Keywords: (Mg1-xNix)2(Ti0.95Sn0.05)O4, microwave dielectric ceramics, high quality factor, high frequency wireless communication

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Authors: Mitsuyoshi Tomiya, Kentaro Kawamura, Shoichi Sakamoto

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In chaotic billiard systems, scar-like localization has been found on time-evolving wave packet. We may call it the “dynamical scar” to separate it to the original scar in stationary states. It also comes out along the vicinity of classical unstable periodic orbits, when the wave packets are launched along the orbits, against the hypothesis that the waves become homogenous all around the billiard. Then time-evolving wave packets are investigated numerically in phase space. The Wigner function is adopted to detect the wave packets in phase space. The 2-dimensional Poincaré sections of the 4-dimensional phase space are introduced to clarify the dynamical behavior of the wave packets. The Poincaré sections of the coordinate (x or y) and the momentum (Px or Py) can visualize the dynamical behavior of the wave packets, including the behavior in the momentum degree also. For example, in “dynamical scar” states, a bit larger momentum component comes first, and then the a bit smaller and smaller components follow next. The sections made in the momentum space (Px or Py) elucidates specific trajectories that have larger contribution to the “dynamical scar” states. It is the fixed point observation of the momentum degrees at a specific fixed point(x0, y0) in the phase space. The accumulation are also calculated to search the “dynamical scar” in the Poincare sections. It is found the scars as bright spots in momentum degrees of the phase space.

Keywords: chaotic billiard, Poincaré section, scar, wave packet

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Authors: Keiji Komatsu, Hayato Maruyama, Ariyuki Kato, Atsushi Nakamura, Shigeo Ohshio, Hiroki Akasaka, Hidetoshi Saitoh

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Violet Sr–Al–O:Eu2+ phosphor particles were synthesized from a metal–ethylenediaminetetraacetic acid (EDTA) solution of Sr, Al, Eu, and particulate alumina via spray drying and sintering in a reducing atmosphere. The crystal structures and emission properties at 85–300 K were investigated. The composition of the violet Sr–Al–O:Eu2+ phosphor particles was determined from various Sr–Al–O:Eu2+ phosphors by their emission properties’ dependence on temperature. The highly crystalline SrAl12O19:Eu2+ emission phases were confirmed by their crystallite sizes and the activation energies for the 4f5d–8S7/2 transition of the Eu2+ ion. These results showed that the material identification for the violet Sr–Al–O:Eu2+ phosphor was accomplished by the low-temperature luminescence measurements.

Keywords: low temperature luminescence spectroscopy, material identification, strontium aluminates phosphor, emission properties

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Authors: Norhidayu Muhamad Zain

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Gelatin, a purified protein derived mostly from porcine and bovine sources, is used widely in food manufacturing, pharmaceutical, and cosmetic industries. However, the presence of any porcine-related products are strictly forbidden for Muslim and Jewish consumption. Therefore, analytical methods offering reliable results to differentiate the sources of gelatin are needed. The aim of this study was to differentiate the sources of gelatin (porcine and tilapia fish) using Fourier transform infrared- attenuated total reflection (FTIR-ATR) combined with two dimensional infrared (2DIR) correlation analysis. Porcine gelatin (PG) and tilapia fish gelatin (FG) samples were diluted in distilled water at concentrations ranged from 4-20% (w/v). The samples were then analysed using FTIR-ATR and 2DIR correlation software. The results showed a significant difference in the pattern map of synchronous spectra at the region of 1000 cm⁻¹ to 1100 cm⁻¹ between PG and FG samples. The auto peak at 1080 cm⁻¹ that attributed to C-O functional group was observed at high intensity in PG samples compared to FG samples. Meanwhile, two auto peaks (1080 cm⁻¹ and 1030 cm⁻¹) at lower intensity were identified in FG samples. In addition, using 2D correlation analysis, the original broad water OH bands in 1D IR spectra can be effectively differentiated into six auto peaks located at 3630, 3340, 3230, 3065, 2950 and 2885 cm⁻¹ for PG samples and five auto peaks at 3630, 3330, 3230, 3060 and 2940 cm⁻¹ for FG samples. Based on the rule proposed by Noda, the sequence of the spectral changes in PG samples is as following: NH₃⁺ amino acid > CH₂ and CH₃ aliphatic > OH stretch > carboxylic acid OH stretch > NH in secondary amide > NH in primary amide. In contrast, the sequence was totally in the opposite direction for FG samples and thus both samples provide different 2D correlation spectra ranged from 2800 cm-1 to 3700 cm⁻¹. This method may provide a rapid determination of gelatin source for application in food, pharmaceutical, and cosmetic products.

Keywords: 2 dimensional infrared (2DIR) correlation analysis, Fourier transform infrared- attenuated total reflection (FTIR-ATR), porcine gelatin, tilapia fish gelatin

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Authors: Sanja O. Podunavac-Kuzmanović, Lidija R. Jevrić, Strahinja Z. Kovačević

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Benzimidazoles are a group of compounds with significant antibacterial, antifungal and anticancer activity. The studied compounds consist of the main benzimidazole structure with different combinations of substituens. This study is based on the two-dimensional and three-dimensional molecular modeling and calculation of molecular descriptors (physicochemical and lipophilicity descriptors) of structurally diverse benzimidazoles. Molecular modeling was carried out by using ChemBio3D Ultra version 14.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The obtained set of molecular descriptors was used in principal component analysis (PCA) of possible similarities and dissimilarities among the studied derivatives. After the molecular modeling, the quantitative structure-property relationship (QSPR) analysis was applied in order to get the mathematical models which can be used in prediction of pKb values of structurally similar benzimidazoles. The obtained models are based on statistically valid multiple linear regression (MLR) equations. The calculated cross-validation parameters indicate the high prediction ability of the established QSPR models. This study is financially supported by COST action CM1306 and the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina.

Keywords: benzimidazoles, chemometrics, molecular modeling, molecular descriptors, QSPR

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Authors: Luma Al-Tamimi, Hassan Farhat, Wessam Hasan

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A three-dimensional (3D) hybrid quasi-steady thermal lattice Boltzmann model is developed to couple the effects of surfactant, temperature, interfacial tension, and contact angle. This 3D model is an extended scheme of a previously introduced two-dimensional (2D) hybrid lattice Boltzmann model. The 3D model is used to study the combined multi-physics effects on emulsion systems flowing in rectangular microchannels with and without confinements, where the suspended phase is made of droplets, plugs, or a mixture of both. The simulation results show that emulsion systems with plugs as the suspended phase are more efficient than with droplets, whereas mixed systems that form large plugs through coalescence have even greater efficiency. The 3D contact angle model generates matching results to those of the 2D model, which were validated with experiments. Furthermore, the effects of various confinements on adhering single drop systems are investigated for delineating their influence on the power required for transporting the suspended phase through the channel. It is shown that the deeper the constriction is, the lower the system efficiency. Increasing the surfactant concentration or fluid temperature in a channel with confinement carries a substantial positive effect on oil droplet transportation.

Keywords: lattice Boltzmann method, thermal, contact angle, surfactants, high viscosity ratio, porous media

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Authors: Souhila Bendenia, Chahrazed Bendenia, Hanaa Merad-Dib, Sarra Merabet, Samia Moulebhar, Sid Ahmed Khantar

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Today, environmental pollution is a major concernworldwide, threateninghumanhealth. Various techniques have been used, includingdegradation, filtration, advancedoxidationprocesses, ion exchange, membrane processes, and adsorption. The latter is one of the mostsuitablemethods, usinghighly efficient materials. In this study, NaX zeolite was modified with Cu or Ni at various rates. Following ion exchange, the samples were characterized by XRD, BET and SEM/EDX. After characterization, the exchanged zeolites were used for adsorption of various pollutants as CO2. Different thermodynamic parameters were studied such as Qst. XRD results show that the most intense peaks characteristic of 13X persist after the exchange reaction for all samples. The SEM images of our samples have uniform and regular crystal shapes. The results show that ion exhange with Cu or Ni affect the textural properties of X zeolites and prove that the exchange zeolites can be used as an adsorbent for depollution.

Keywords: X zeolites (NaX), ion exchange, characterization, adsorption

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Authors: Rinku Varghese, S. Chandrakaran, K. Rangaswamy

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The standard one-dimensional consolidation test is used to find the consolidation behaviour of artificially consolidated organic soils. Incremental loading tests were conducted on the clay without and with organic matter. The study was conducted with soil having different organic content keeping all other parameters constant. The tests were conducted on clay and artificially prepared organic soil sample at different vertical pressure. The load increment ratio considered for the test is equal to one. Artificial organic soils are used for the test by adding starch to the clay. The percentage of organic content in starch is determined by adding 5% by weight starch into the clay (inorganic soil) sample and corresponding change in organic content of soil was determined. This was expressed as percentage by weight of starch, and it was found that about 95% organic content in the soil sample. Accordingly percentage of organic content fixed and added to the sample for testing to understand the consolidation behaviour clayey soils with organic content. A detailed study of the results obtained from IL test was investigated. The main items investigated were (i) coefficient of consolidation (cv), (ii) coefficient of volume compression (mv), (iii) coefficient of permeability (k). The consolidation parameter obtained from IL test was used for determining the creep strain and creep parameter and also predicting their variation with vertical stress and organic content.

Keywords: consolidation, secondary compression, creep, starch

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Authors: Ryotaro Ishikawa

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Social Anxiety Disorder (SAD) is marked by the persistent fear of social or performance situations in which embarrassment may occur. In contrast, SA in Japan and in China is understood differently. Taijin Kyofusho (TKS) is a culture-bound subtype of SAD which has been the focus of recent research. TKS refers to a unique form of SAD found in Japanese and East Asian cultures characterized by a fear of offending others, in contrast to prototypical SAD in which the source of fear is typically concerned about one’s own embarrassment, humiliation, or rejection by others. Criteria for TKS partially overlap with but are distinct from SAD; a primary factor distinguishing TKS from SAD appears to be individualistic versus interdependent or collectivistic self-construals. The aim of this study was to develop a scale to assess the typical SAD and offensive type of SAD (TKS). This study aimed to test the internal consistency and validity of the scale (Dimensional Social Anxiety Scale: DSAS) using university students sample. For this, 148 university students were enrolled (male=90, female=58, age=19.77, Standard Deviation=1.04). As a result of confirmatory factor analysis, three-factor models of DSAS were verified (χ2(74) =128.36). These three factors were named ‘general’, ‘perfomance’, and ‘offensive’. DSAS were significantly correlated with the Liebowitz Social Anxiety Scale (r = .538, p < .001). Good internal consistencies were indicated on the three subscales (α = .76 to 89). In conclusion, this study indicated DSAS has adequate internal consistency and validity for assessing of multi-type of SADs.

Keywords: social anxiety, cognitive theory, assessment, anxiety disorder

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Authors: Kirit Siddhapara, Dimple Shah

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In this research, we have studied the doping behaviors of two transition metal ion dopants on the crystal phase, particle sizes, XRD patterns, EDAX spectra, and photoreactivity of TiO2 nanoparticles. The crystalline size of TiO2 is close to 4 nm Calculated from (1 0 1) peak by using FWHM method in Scherrer’s equation. Test metal ion concentrations ranged from 1% to 4 at.%, we report the growth of [Fe, Mn]xTiO2 nanocrystals prepared by Sol-Gel technique, followed by freeze-drying treatment at -30°C temperature for 12hrs. The obtained Gel was thermally treated at different temperature like 200°C, 400°C, 600°C, 800°C. Thermal gravimetric analysis (TGA) shows that dopant concentration affects thermal decomposition. The photoreactivities of transition metal ion-doped TiO2 nanoparticles under UV irradiation were quantified by the degradation of formaldehyde.

Keywords: growth from solution, sol-gel method, nanomaterials, oxides, magnetic materials, titanium compounds

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Authors: A. I. Al-Bassam, A. M. El-Nggar

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Polycrystalline Cu In I-x GaxSe2 thin films have been fabricated. Some physical properties such as lattice parameters, crystal structure and microstructure of Cu In I-x GaxSe2 were determined using X-ray diffractometry and scanning electron microscopy. X-ray diffraction analysis showed that the films with x ≥ 0.5 have a chalcopyrite structure and the films with x ≤ 0.5 have a zinc blende structure. The lattice parameters were found to vary linearly with composition over a wide range from x = 0 to x =1.0. The variation of lattice parameters with composition was found to obey Vegard's law. The variation of the c/a with composition was also linear. The quality of a wide range of Cu In I-xGaxSe2 thin film absorbers from CuInSe to CuGaSe was evaluated by Photoluminescence (PL) measurements.

Keywords: grain size, polycrystalline, solar cells, lattice parameters

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Authors: Narendra Nath Patra

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Several recent studies reinforce the existence of a thick molecular disc in galaxies along with the dynamically cold thin disc. Assuming a two-component molecular disc, we model the disc of NGC 6946 as a four-component system consists of stars, HI, thin disc molecular gas, and thick disc molecular gas in vertical hydrostatic equilibrium. Following, we set up the joint Poisson-Boltzmann equation of hydrostatic equilibrium and solve it numerically to obtain a three-dimensional density distribution of different baryonic components. Using the density solutions and the observed rotation curve, we further build a three-dimensional dynamical model of the molecular disc and consecutively produce simulated CO spectral cube and spectral width profile. We find that the simulated spectral width profiles distinguishably differs for different assumed thick disc molecular gas fraction. Several CO spectral width profiles are then produced for different assumed thick disc molecular gas fractions and compared with the observed one to obtain the best fit thick disc molecular gas fraction profile. We find that the thick disc molecular gas fraction in NGC 6946 largely remains constant across its molecular disc with a mean value of 0.70 +/- 0.09. We also estimate the amount of extra-planar molecular gas in NGC 6946. We find 60% of the total molecular gas is extra-planar at the central region, whereas this fraction reduces to ~ 35% at the edge of the molecular disc. With our method, for the first time, we estimate the thick disc molecular gas fraction as a function of radius in an external galaxy with sub-kpc resolution.

Keywords: galaxies: kinematics and dynamic, galaxies: spiral, galaxies: structure , ISM: molecules, molecular data

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Authors: M. Khorshed Alam, H. Takaba

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The catalytic properties of metal usually change by intermixturing with another metal in polymer electrolyte fuel cells. Pt-Ru alloy is one of the much-talked used alloy to enhance the CO oxidation. In this work, we have investigated the CO coverage on the Pt2Ru3 nanoparticle with different atomic conformation of Pt and Ru using a combination of material informatics with computational chemistry. Density functional theory (DFT) calculations used to describe the adsorption strength of CO and H with different conformation of Pt Ru ratio in the Pt2Ru3 slab surface. Then through the Monte Carlo (MC) simulations we examined the segregation behaviour of Pt as a function of surface atom ratio, subsurface atom ratio, particle size of the Pt2Ru3 nanoparticle. We have constructed a regression equation so as to reproduce the results of DFT only from the structural descriptors. Descriptors were selected for the regression equation; xa-b indicates the number of bonds between targeted atom a and neighboring atom b in the same layer (a,b = Pt or Ru). Terms of xa-H2 and xa-CO represent the number of atoms a binding H2 and CO molecules, respectively. xa-S is the number of atom a on the surface. xa-b- is the number of bonds between atom a and neighboring atom b located outside the layer. The surface segregation in the alloying nanoparticles is influenced by their component elements, composition, crystal lattice, shape, size, nature of the adsorbents and its pressure, temperature etc. Simulations were performed on different size (2.0 nm, 3.0 nm) of nanoparticle that were mixing of Pt and Ru atoms in different conformation considering of temperature range 333K. In addition to the Pt2Ru3 alloy we also considered pure Pt and Ru nanoparticle to make comparison of surface coverage by adsorbates (H2, CO). Hence, we assumed the pure and Pt-Ru alloy nanoparticles have an fcc crystal structures as well as a cubo-octahedron shape, which is bounded by (111) and (100) facets. Simulations were performed up to 50 million MC steps. From the results of MC, in the presence of gases (H2, CO), the surfaces are occupied by the gas molecules. In the equilibrium structure the coverage of H and CO as a function of the nature of surface atoms. In the initial structure, the Pt/Ru ratios on the surfaces for different cluster sizes were in range of 0.50 - 0.95. MC simulation was employed when the partial pressure of H2 (PH2) and CO (PCO) were 70 kPa and 100-500 ppm, respectively. The Pt/Ru ratios decrease as the increase in the CO concentration, without little exception only for small nanoparticle. The adsorption strength of CO on the Ru site is higher than the Pt site that would be one of the reason for decreasing the Pt/Ru ratio on the surface. Therefore, our study identifies that controlling the nanoparticle size, composition, conformation of alloying atoms, concentration and chemical potential of adsorbates have impact on the steadiness of nanoparticle alloys which ultimately and also overall catalytic performance during the operations.

Keywords: anode catalysts, fuel cells, material informatics, Monte Carlo

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Authors: Namhyun An, Byungho Lee, Hwauk Lee, Youngmin Lee, Deuk Young Kim, Sejoon Lee

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In this study, the Cr-doped ZnO thin films have been deposited by reactive magnetron sputtering method with different Cr-contents (1.0at.%, 2.5at.% and 12.5at.%) and their ferromagnetic properties have been characterized. All films revealed clear ferromagnetism above room temperature. However, the spontaneous magnetization of the films was observed to depend on the Cr contents in the films. Namely, the magnitude of effective magnetic moment (per each Cr ion) was exponentially decreased with increasing the Cr contents. We attributed the decreased spontaneous magnetization to the degraded crystal magnetic anisotropy. In other words, we found out that the high concentration of magnetic ions causes the lattice distortion in the magnetic ion-doped thin film, and it consequently degrades ferromagnetic channeling in the solid-state material system.

Keywords: Cr-doped ZnO, ferromagnetic properties, magnetization, sputtering, thin film

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Authors: Heval Serhat Uluk, Sam M. Dakka, Kuldeep Singh, Richard Jefferson-Loveday

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This paper will focus on the suitability of a trapped vortex combustor as a candidate for gas turbine combustor objectives to minimize pressure drop across the combustor and investigate aerodynamic performance. Non-reacting simulation of axisymmetric cavity trapped vortex combustors were simulated to investigate the pressure drop for various cavity aspect ratios of 0.3, 0.6, and 1 and for air mass flow rates of 14 m/s, 28 m/s, and 42 m/s. A numerical study of an axisymmetric trapped vortex combustor was carried out by using two-dimensional and three-dimensional computational domains. A comparison study was conducted between Reynolds Averaged Navier Stokes (RANS) k-ε Realizable with enhanced wall treatment and RANS k-ω Shear Stress Transport (SST) models to find the most suitable turbulence model. It was found that the k-ω SST model gives relatively close results to experimental outcomes. The numerical results were validated and showed good agreement with the experimental data. Pressure drop rises with increasing air mass flow rate, and the lowest pressure drop was observed at 0.6 cavity aspect ratio for all air mass flow rates tested, which agrees with the experimental outcome. A mixing enhancement study showed that 30-degree angle air injectors provide improved fuel-air mixing.

Keywords: aerodynamic, computational fluid dynamics, propulsion, trapped vortex combustor

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Authors: Norul Hisham Hamid, Amir Affan, Ummi Hani Abdullah, Paridah Md. Tahir, Khairul Akmal Azhar, Rahmat Nawai, W. B. H. Wan Sulwani Izzati

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The dimensional stability and static bending properties of epoxy composite reinforced with amorphous and crystalline silica were investigated. The amorphous and crystalline silica was obtained by the precipitation method from carbonisation process of the rice husk at a temperature of 600 °C and 1000 °C for 7 hours respectively. The epoxy resin was mixed with 5%, 10% and 15% concentrations of amorphous and crystalline silica. The mixture was stirred for 10 minutes and cured at 28 °C for 72 hours and oven dried at 80 °C for 72 hours. The scanning electron microscope image showed the silica sized of 10-30nm was obtained. The water absorption and thickness swelling of epoxy/amorphous silica composite was not significantly different with silica concentration ranged from 0.08% to 0.09% and 0.17% to 0.20% respectively. The maximum modulus of rupture (85 MPa) and modulus of elasticity (3284 MPa) were achieved for 10% silica concentration. For epoxy/crystalline silica composite; the water absorption and thickness swelling were also not significantly different with silica concentration, ranged from 0.08% to 0.11% and 0.16% to 0.18% respectively. The maximum modulus of rupture (47.9 MPa) and modulus of elasticity (2760 MPa) were achieved for 10% silica concentration. Overall, the water absorption and thickness swelling were almost identical for epoxy composite made from either amorphous or crystalline silica. The epoxy composite made from amorphous silica was stronger than crystalline silica.

Keywords: epoxy, composite, dimensional stability, static bending, silica

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Authors: Raymond Xu, Cindy Jingru Wang

Abstract:

Social media has become a globally connected and influencing platform. Social media data, such as tweets, can help predict the spread of pandemics and provide individuals and healthcare providers early warnings. Public psychological reactions and opinions can be efficiently monitored by AI models on the progression of dominant topics on Twitter. However, statistics show that as the coronavirus spreads, so does an infodemic of misinformation due to pandemic-related factors such as unemployment and lockdowns. Social media algorithms are often biased toward outrage by promoting content that people have an emotional reaction to and are likely to engage with. This can influence users’ attitudes and cause confusion. Therefore, social media is a double-edged sword. Combating fake news and biased content has become one of the essential tasks. This research analyzes the variety of methods used for fake news detection covering random forest, logistic regression, support vector machines, decision tree, naive Bayes, BoW, TF-IDF, LDA, CNN, RNN, LSTM, DeepFake, and hierarchical attention network. The performance of each method is analyzed. Based on these models’ achievements and limitations, a multi-dimensional AI framework is proposed to achieve higher accuracy in infodemic detection, especially pandemic-related news. The model is trained on contextual content, images, and news metadata.

Keywords: artificial intelligence, fake news detection, infodemic detection, image recognition, sentiment analysis

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Authors: Gitanjali Pagare, Hansa Devi, S. P. Sanyal

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Full-potential linearized augmented plane wave (FLAPW) method has been employed within the generalized gradient approximation (GGA) and local spin density approximation (LSDA) as the exchange correlation potential to investigate elastic properties of LaX (X = Cd and Hg) in their B2-type (CsCl) crystal structure. The calculated ground state properties such as lattice constant (a0), bulk modulus (B) and pressure derivative of bulk modulus (B') agree well with the available experimental results. The second order elastic constants (C11, C12 and C44) have been calculated. The ductility or brittleness of these intermetallic compounds is predicted by using Pugh’s rule B/GH and Cauchy’s pressure (C12-C44). The calculated results indicate that LaHg is the ductile whereas LaCd is brittle in nature.

Keywords: ductility/brittleness, elastic constants, equation of states, FP-LAPW method, intermetallics

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Authors: Sofia M. Karadimitriou, Kostas Triantafyllopoulos, Timothy Heaton

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Reduced dimension Dynamic Spatio-Temporal Models (DSTMs) jointly describe the spatial and temporal evolution of a function observed subject to noise. A basic state space model is adopted for the discrete temporal variation, while a continuous autoregressive structure describes the continuous spatial evolution. Application of such a DSTM relies upon the pre-selection of a suitable reduced set of basic functions and this can present a challenge in practice. In this talk, we propose an online estimation method for high dimensional spatio-temporal data based upon DSTM and we attempt to resolve this issue by allowing the basis to adapt to the observed data. Specifically, we present a wavelet decomposition in order to obtain a parsimonious approximation of the spatial continuous process. This parsimony can be achieved by placing a Laplace prior distribution on the wavelet coefficients. The aim of using the Laplace prior, is to filter wavelet coefficients with low contribution, and thus achieve the dimension reduction with significant computation savings. We then propose a Hierarchical Bayesian State Space model, for the estimation of which we offer an appropriate particle filter algorithm. The proposed methodology is illustrated using real environmental data.

Keywords: multidimensional Laplace prior, particle filtering, spatio-temporal modelling, wavelets

Procedia PDF Downloads 427

Authors: Jurij Tasinkiewicz

Abstract:

The aim of this work is to present a theoretical analysis of a 2D ultrasound transducer comprised of crossed arrays of metal strips placed on both sides of thin piezoelectric layer (a). Such a structure is capable of electronic beam-steering of generated wave beam both in elevation and azimuth. In this paper, a semi-analytical model of the considered transducer is developed. It is based on generalization of the well-known BIS-expansion method. Specifically, applying the electrostatic approximation, the electric field components on the surface of the layer are expanded into fast converging series of double periodic spatial harmonics with corresponding amplitudes represented by the properly chosen Legendre polynomials. The problem is reduced to numerical solving of certain system of linear equations for unknown expansion coefficients.

Keywords: beamforming, transducer array, BIS-expansion, piezoelectric layer

Procedia PDF Downloads 423

Authors: Nicholas B. Beck, Thomas E. Albrecht-Schönzart

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High-pressure results in decreases in the bond lengths of metal-ligand bonds, which has proven to be incredibly informative in uncovering differences in bonding between lanthanide and actinide complexes. The degree of f-electron contribution to the metal ligand bonds has been observed to increase under pressure by a far greater degree in the actinides than the lanthanides, as revealed by spectroscopic studies. However, the actual changes in bond lengths have yet to be quantified, although computationally predicted. By using high-pressure crystallographic techniques, crystal structures of lanthanide complexes have been obtained at pressures up to 5 GPa for both hard and soft-donor ligands. These studies have revealed some unpredicted changes in the coordination environment as well as provided experimental support to computational results

Keywords: crystallography, high-pressure, lanthanide, materials

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Authors: Yalçın Kılıç, İbrahim Kani

Abstract:

In recent years, interest in the synthesis of coordination compounds has greatly increased due to various application areas (such as catalysis, gas storage, luminescence). Dicarboxylic acids are often used in the synthesis of metal complexes. Bis-thiosalicylate derivative ligands contribute to the synthesis of structures of crystal engineering interest, as they can have both rigid and flexible properties. In addition, these ligands have great potential in terms of catalytic applications with the sulfur and oxygen donor atoms in their structures. In this study, we synthesized a Cu(II) complex [Cu(tsaxyl)(phen)2]•CH3OH (where tsaxyl = 2,2'-(1,2-phylenebis(methylene))bis(sulfanedyl)dibenzoate, phen = 1,10-phenantroline) and characterized through X-ray crystallography. The catalytic activities of Cu(II) complex on oxidation of ethylbenzene, cyclohexane, diphenylmethane, p-xylene were performed in acetonitrile with t-BuOOH as the source of oxygen.

Keywords: complex, crystallography, catalysis, oxidation

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Authors: Evridiki Papachristou, Nikolaos Bilalis

Abstract:

Imagine an apparel industry where fashion design does not begin with a paper-and-pen drawing which is then translated into pattern and later to a 3D model where the designer tries out different fabrics, colours and contrasts. Instead, imagine a fashion designer in the future who produces that initial fashion drawing in a three-dimensional space and won’t leave that environment until the product is done, communicating his/her ideas with the entire development team in true to life 3D. Three-dimensional (3D) technology - while well established in many other industrial sectors like automotive, aerospace, architecture and industrial design, has only just started to open up a whole range of new opportunities for apparel designers. The paper will discuss the process of 3D simulation technology enhanced by high quality visualization of data and its capability to ensure a massive competitiveness in the market. Secondly, it will underline the most frequent problems & challenges that occur in the process chain when various partners in the production of textiles and apparel are working together. Finally, it will offer a perspective of how the Virtual Prototyping Technology will make the global textile and apparel industry change to a level where designs will be visualized on a computer and various scenarios modeled without even having to produce a physical prototype. This state-of-the-art 3D technology has been described as transformative and“disruptive”comparing to the process of the way apparel companies develop their fashion products today. It provides the benefit of virtual sampling not only for quick testing of design ideas, but also reducing process steps and having more visibility.A so called“digital asset” that can be used for other purposes such as merchandising or marketing.

Keywords: 3D visualization, apparel, virtual prototyping, prototyping technology

Procedia PDF Downloads 590