Search results for: crystal model (CM)

Authors: Takashi Shimizu, Tomoaki Hashimoto

Abstract:

Recently, crystal growth technologies have made progress by the requirement for the high quality of crystal materials. To control the crystal growth dynamics actively by external forces is useuful for reducing composition non-uniformity. In this study, a control method based on model predictive control using thermal inputs is proposed for crystal growth dynamics of semiconductor materials. The control system of crystal growth dynamics considered here is governed by the continuity, momentum, energy, and mass transport equations. To establish the control method for such thermal fluid systems, we adopt model predictive control known as a kind of optimal feedback control in which the control performance over a finite future is optimized with a performance index that has a moving initial time and terminal time. The objective of this study is to establish a model predictive control method for crystal growth dynamics of semiconductor materials.

Keywords: model predictive control, optimal control, process control, crystal growth

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Authors: A. Amar

Abstract:

A new model, namely the crystal model, has been modified to calculate the 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 obtained from analogy of crystal lattice. The distribution of nucleons over crystal has been discussed in a general form. The equation that has been 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 the 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 physics, nuclear lattice, study nucleus as crystal, light nuclei till to ⁸Be

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Authors: A. Amar

Abstract:

The angular distributions of the nuclear systems under consideration have been analyzed in the framework of the optical model (OM), where the real part was taken in the crystal model form. A crystal model (CM) has been applied to deuteron elastically scattered by ⁶,⁷Li and ⁹Be. A crystal model (CM) + distorted-wave Born approximation (DWBA) + dynamic polarization potential (DPP) potential has been applied to deuteron elastically scattered by ⁶,⁷Li and 9Be. Also, a crystal model has been applied to ⁶Li elastically scattered by ¹⁶O and ²⁸Sn in addition to the ⁷Li+⁷Li system and the ¹²C(alpha,⁸Be) ⁸Be reaction. The continuum-discretized coupled-channels (CDCC) method has been applied to the ⁷Li+⁷Li system and agreement between the crystal model and the continuum-discretized coupled-channels (CDCC) method has been observed. In general, the models succeeded in reproducing the differential cross sections at the full angular range and for all the energies under consideration.

Keywords: optical model (OM), crystal model (CM), distorted-wave born approximation (DWBA), dynamic polarization potential (DPP), the continuum-discretized coupled-channels (CDCC) method, and deuteron elastically scattered by ⁶, ⁷Li and ⁹Be

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Authors: S. Abd Rahim, F. A. Rahman, E. M. Nasir, N. A. Ramle

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Co-crystal is believed to improve the solubility and dissolution rates and thus, enhanced the bioavailability of poor water soluble drugs particularly during the oral route of administration. With the existing of poorly soluble drugs in pharmaceutical industry, the screening of co-crystal formation using carbamazepine (CBZ) as a model drug compound with dicarboxylic acids co-crystal formers (CCF) namely fumaric (FA) and succinic (SA) acids in ethanol has been studied. The co-crystal formations were studied by varying the mol ratio values of CCF to CBZ to access the effect of CCF concentration on the formation of the co-crystal. Solvent evaporation, slurry, and cooling crystallisations which representing the solution based method co-crystal screening were used. The product crystal from the screening was characterized using X-ray powder diffraction (XRPD). The XRPD pattern profile analysis has shown that the CBZ co-crystals with FA and SA were successfully formed for all ratios studied. The findings revealed that CBZ-FA co-crystal were formed in two different polymorphs. It was found that CBZ-FA form A and form B were formed from evaporation and slurry crystallisation methods respectively. On the other hand, in cooling crystallisation method, CBZ-FA form A was formed at lower mol ratio of CCF to CBZ and vice versa. This study disclosed that different methods and mol ratios during the co-crystal screening can affect the outcome of co-crystal produced such as polymorphic forms of co-crystal and thereof. Thus, it was suggested that careful attentions is needed during the screening since the co-crystal formation is currently one of the promising approach to be considered in research and development for pharmaceutical industry to improve the poorly soluble drugs.

Keywords: co-crystal, dicarboxylic acid, carbamazepine, industry

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Authors: Sunday B. Alabi, Edikan P. Felix, Aniediong M. Umo

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Crystal size distribution is of great importance in the sugar factories. It determines the market value of granulated sugar and also influences the cost of production of sugar crystals. Typically, sugar is produced using fed-batch vacuum evaporative crystallizer. The crystallization quality is examined by crystal size distribution at the end of the process which is quantified by two parameters: the average crystal size of the distribution in the mean aperture (MA) and the width of the distribution of the coefficient of variation (CV). Lack of real-time measurement of the sugar crystal size hinders its feedback control and eventual optimisation of the crystallization process. An attractive alternative is to use a soft sensor (model-based method) for online estimation of the sugar crystal size. Unfortunately, the available models for sugar crystallization process are not suitable as they do not contain variables that can be measured easily online. The main contribution of this paper is the development of a regression model for estimating the sugar crystal size as a function of input variables which are easy to measure online. This has the potential to provide real-time estimates of crystal size for its effective feedback control. Using 7 input variables namely: initial crystal size (Lo), temperature (T), vacuum pressure (P), feed flowrate (Ff), steam flowrate (Fs), initial super-saturation (S0) and crystallization time (t), preliminary studies were carried out using Minitab 14 statistical software. Based on the existing sugar crystallizer models, and the typical ranges of these 7 input variables, 128 datasets were obtained from a 2-level factorial experimental design. These datasets were used to obtain a simple but online-implementable 6-input crystal size model. It seems the initial crystal size (Lₒ) does not play a significant role. The goodness of the resulting regression model was evaluated. The coefficient of determination, R² was obtained as 0.994, and the maximum absolute relative error (MARE) was obtained as 4.6%. The high R² (~1.0) and the reasonably low MARE values are an indication that the model is able to predict sugar crystal size accurately as a function of the 6 easy-to-measure online variables. Thus, the model can be used as a soft sensor to provide real-time estimates of sugar crystal size during sugar crystallization process in a fed-batch vacuum evaporative crystallizer.

Keywords: crystal size, regression model, soft sensor, sugar, vacuum evaporative crystallizer

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Authors: Burak Bal, Demircan Canadinc

Abstract:

Dynamic strain aging (DSA), resulting from the reorientation of C-Mn clusters in the core of dislocations, can provide a strain hardening mechanism. In addition, in Hadfield steel, negative strain rate sensitivity is observed due to the DSA. In our study, we incorporated dynamic strain aging onto crystal plasticity computations to predict the local instabilities and corresponding negative strain rate sensitivity. Specifically, the material response of Hadfield steel was obtained from monotonic and strain-rate jump experiments under tensile loading. The strain rate range was adjusted from 10⁻⁴ to 10⁻¹s ⁻¹. The crystal plasticity modeling of the material response was carried out based on Voce-type hardening law and corresponding Voce hardening parameters were determined. The solute pinning effect of carbon atom was incorporated to crystal plasticity simulations at microscale level by computing the shear stress contribution imposed on an arrested dislocation by carbon atom. After crystal plasticity simulations with modifying hardening rule, which takes into account the contribution of DSA, it was seen that the model successfully predicts both the role of DSA and corresponding strain rate sensitivity.

Keywords: crystal plasticity, dynamic strain aging, Hadfield steel, negative strain rate sensitivity

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Authors: Andrii Natochii

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We are currently presenting the recent results from the CERN accelerator facilities obtained in the frame of the UA9 Collaboration. The UA9 experiment investigates how a tiny silicon bent crystal (few millimeters long) can be used for various high-energy physics applications. Due to the huge electrostatic field (tens of GV/cm) between crystalline planes, there is a probability for charged particles, impinging the crystal, to be trapped in the channeling regime. It gives a possibility to steer a high intensity and momentum beam by bending the crystal: channeled particles will follow the crystal curvature and deflect on the certain angle (from tens microradians for LHC to few milliradians for SPS energy ranges). The measurements at SPS, performed in 2017 and 2018, confirmed that the protons deflected by the first crystal, inserted in the primary beam halo, can be caught and channeled by the second crystal. In this configuration, we measure the single pass deflection efficiency of the second crystal and prove our opportunity to perform the fixed target experiment at SPS accelerator (LHC in the future).

Keywords: channeling, double-crystal setup, fixed target experiment, Timepix detector

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Authors: A. Keshavarz

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A physical model for guiding the wave in photorefractive media is studied. Propagation of cos-Gaussian beam as the special cases of sinusoidal-Gaussian beams in photorefractive crystal is simulated numerically by the Crank-Nicolson method in one dimension. Results show that the beam profile deforms as the energy transfers from the center to the tails under propagation. This simulation approach is of significant interest for application in optical telecommunication. The results are presented graphically and discussed.

Keywords: beam propagation, cos-Gaussian beam, numerical simulation, photorefractive crystal

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Authors: Arpit Bhardwaj, Koushik Roy

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The work includes derivation of the exact-closed form solution for simply supported quasicrystal and crystal plates by using propagator matrix method under surface loading and free vibration. As a numerical example a quasicrystal and a crystal plate are considered, and after investigation, the variation of displacement and stress fields along the thickness of these two plates are presented. Further, it includes analyzing the displacement and stress fields for two plates having two different stacking arrangement, i.e., QuasiCrystal/Crystal/QuasiCrystal and Crystal/QuasiCrystal/Crystal and comparing their results. This will not only tell us the change in the behavior of displacement and stress fields in two different materials but also how these get changed after trying their different combinations. For the free vibration case, Crystal and Quasicrystal plates along with their different stacking arrangements are considered, and displacements are plotted in all directions for different Mode Shapes.

Keywords: free vibration, multilayered plates, surface loading, quasicrystals

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Authors: Takashi Sakai, Yuri Shimomura

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The crystal orientation is a factor that affects the microscopic material properties. Crystal orientation determines the anisotropy of the polycrystalline material. And it is closely related to the mechanical properties of the material. In this paper, for pure copper polycrystalline material, two different methods; X-Ray Diffraction (XRD) and Electron Backscatter Diffraction (EBSD); and the crystal orientation were analyzed. In the latter method, it is possible that the X-ray beam diameter is thicker as compared to the former, to measure the crystal orientation macroscopically relatively. By measurement of the above, we investigated the change in crystal orientation and internal tissues of pure copper.

Keywords: bending, electron backscatter diffraction, X-ray diffraction, microstructure, IPF map, orientation distribution function

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Authors: Suman Paik, P. V. Durgaprasad, Bijan K. Dutta

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A study combining experimental and numerical investigation on the deformation behaviour of single crystals of copper is presented in this paper. Cylindrical samples were cut in specific orientations from high purity copper single crystal and subjected to uniaxial compression loading at quasi-static strain rate. The stress-strain curves along two different crystallographic orientations were then extracted. In order to study and compare the deformation responses, a single crystal plasticity model incorporating non-Schmid effects was developed assuming cross-slip plays an important role in orientation of the material. By making use of crystal plasticity finite element method, the model was applied to investigate the orientation dependence of the stress-strain behaviour of two crystallographic orientations. Finally, details of slip activities of deformed crystals were investigated by linking the orientation of slip lines with the theoretical traces of possible crystallographic planes. The experimentally determined active slip modes were matched with those determined by simulations.

Keywords: crystal plasticity, modelling, non-Schmid effects, finite elements, finite strain

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Authors: A. Baqqal, O. Abduhamid, H. Abdul-Hameed, T. Messager, G. Ayoub

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In this contribution, the effect of crystal content on the cyclic response of semi-crystalline polyethylene is studied over a large strain range. Experimental observations on a high-density polyethylene with 72% crystal content and an ultralow density polyethylene with 15% crystal content are reported. The cyclic stretching does appear a thermoplastic-like response for high crystallinity and an elastomeric-like response for low crystallinity, both characterized by a stress-softening, a hysteresis and a residual strain, whose amount depends on the crystallinity and the applied strain. Based on the experimental observations, a unified viscoelastic-viscoplastic constitutive model capturing the polyethylene cyclic response features is proposed. A two-phase representation of the polyethylene microstructure allows taking into consideration the effective contribution of the crystalline and amorphous phases to the intermolecular resistance to deformation which is coupled, to capture the strain hardening, to a resistance to molecular orientation. The polyethylene cyclic response features are captured by introducing evolution laws for the model parameters affected by the microstructure alteration due to the cyclic stretching.

Keywords: cyclic loading unloading, polyethylene, semi-crystalline polymer, viscoelastic-viscoplastic constitutive model

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Authors: Jatupon Em-Udom, Nirand Pisutha-Arnond

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The phase-field-crystal, PFC, approach is a density-functional-type material model with an atomic resolution on a diffusive timescale. Spatially, the model incorporates periodic nature of crystal lattices and can naturally exhibit elasticity, plasticity and crystal defects such as grain boundaries and dislocations. Temporally, the model operates on a diffusive timescale which bypasses the need to resolve prohibitively small atomic-vibration time steps. The PFC model has been used to study many material phenomena such as grain growth, elastic and plastic deformations and solid-solid phase transformations. In this study, the pressure-controlled dynamic equation for the PFC model was developed to simulate a single-component system under externally applied pressure; these coupled equations are important for studies of deformable systems such as those under constant pressure. The formulation is based on the non-equilibrium thermodynamics and the thermodynamics of crystalline solids. To obtain the equations, the entropy variation around the equilibrium point was derived. Then the resulting driving forces and flux around the equilibrium were obtained and rewritten as conventional thermodynamic quantities. These dynamics equations are different from the recently-proposed equations; the equations in this study should provide more rigorous descriptions of the system dynamics under externally applied pressure.

Keywords: driving forces and flux, evolution equation, non equilibrium thermodynamics, Onsager’s reciprocal relation, phase field crystal model, thermodynamics of single-component solid

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Authors: Kanda Wongwailikhit

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Copper (I) oxide microparticles with the morphology of cubic and hollow sphere were synthesized with the assistance of a surfactant as the shape controller. Both particles were then subjected to a study of the catalytic activity and the results of shape effects of catalysts on rate of catalytic reaction was observed. The decolorizing reaction of crystal violet and sodium hydroxide was chosen and the decrease of reactant with respect to time was measured using a spectrophotometer. The result revealed that morphology of the crystal had no effect on the catalytic activity for the crystal violet reaction but contributed to total surface area predominantly.

Keywords: copper (I) oxide, catalytic activity, crystal violet

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Authors: K. Hiro, T. Wada

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Thermodynamic properties of liquids under negative pressures are interesting and important in fields of scienceand technology. Here, phase transitions of a thermotropic liquid crystal are investigatedin a range from positive to negative pressures with a metal Berthelot tube using a commercial pressure transducer.Two co-existinglines, namely crystal (Kr) – nematic (N), and isotropic liquid (I) - nematic (N) lines, weredrawn in a pressure - temperature plane. The I-N line was drawn to ca. -5 (MPa).

Keywords: Berthelot method, liquid crystal, negative pressure, phase transitions

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Authors: Shuang Zhao, Shintaro Ito, Yoshihiro Ohba, Hiroshi Katagiri

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We present the synthesis and single-crystal X-ray crystallography of a Cu(II) complex(bmn-bpy) of a pyridine-naphthoimidazole-based ligand containing two naphthoimidazoles as the chromophores and a vacant coordination site on Cu(II).

Keywords: synthesis, Cu(II) complex, single-crystal X-ray crystallography

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Authors: S. S. Sree Sanker, K. N. Madhusoodanan

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Optical biosensors are dominant alternative for traditional analytical methods, because of their small size, simple design and high sensitivity. Photonic sensing method is one of the recent advancing technology for biosensors. It measures the change in refractive index which is induced by the difference in molecular interactions due to the change in concentration of the analyte. Glucose is an aldosic monosaccharide, which is a metabolic source in many of the organisms. The terahertz waves occupies the space between infrared and microwaves in the electromagnetic spectrum. Terahertz waves are expected to be applied to various types of sensors for detecting harmful substances in blood, cancer cells in skin and micro bacteria in vegetables. We have designed glucose sensors using silicon based 1D and 2D photonic crystal pillar arrays in terahertz frequency range. 1D photonic crystal has rectangular pillars with height 100 µm, length 1600 µm and width 50 µm. The array period of the crystal is 500 µm. 2D photonic crystal has 5×5 cylindrical pillar array with an array period of 75 µm. Height and diameter of the pillar array are 160 µm and 100 µm respectively. Two samples considered in the work are blood and glucose solution, which are labelled as sample 1 and sample 2 respectively. The proposed sensor detects the concentration of glucose in the samples from 0 to 100 mg/dL. For this, the crystal was irradiated with 0.3 to 3 THz waves. By analyzing the obtained S parameter, the refractive index of the crystal corresponding to the particular concentration of glucose was measured using the parameter retrieval method. Refractive indices of the two crystals decreased gradually with the increase in concentration of glucose in the sample. For 1D photonic crystals, a gradual decrease in refractive index was observed at 1 THz. 2D photonic crystal showed this behavior at 2 THz. The proposed sensor was simulated using CST Microwave studio. This will enable us to develop a model which can be used to characterize a glucose sensor. The present study is expected to contribute to blood glucose monitoring.

Keywords: CST microwave studio, glucose sensor, photonic crystal, terahertz waves

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Authors: Jun Li, Wenze Wang, Zhanggui Hu, Yongwei Zhu, Dunwen Zuo

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Non-water based fixed abrasive polishing was adopted to manufacture LBO crystal for nano precision surface quality because of its deliquescent. Ethyl alcohol was selected as the non-water based slurry solvent and ethanediamine, lactic acid, hydrogen peroxide were add in the slurry as a chemical additive, respectively. Effect of different additives with non-water based slurry on material removal rate, surface topography, microscopic appearances and surface roughness were investigated in fixed abrasive polishing of LBO crystal. The results show the best surface quality of LBO crystal with surface roughness Sa 8.2 nm and small damages was obtained by non-water based slurry with lactic acid. Non-water based fixed abrasive polishing can achieve nano precision surface quality of LBO crystal with high material removal.

Keywords: non-water based slurry, LBO crystal, fixed abrasive polishing, surface roughness

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Authors: Fathi Abubrig, Mohamed Delfag, Suad Abuzariba

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The influence of the crystal field interactions on the mixed spin-3/2 and spin-5/2 ferromagnetic Ising system is considered by using the mean field theory based on Bogoliubov inequality for the Gibbs free energy. The ground-state phase diagram is constructed, the phase diagrams of the second-order critical temperatures are obtained, and the thermal variation of the sublattice magnetizations is investigated in detail. We find some interesting phenomena for the sublattice magnetizations at particular values of the crystal field interactions.

Keywords: crystal field, Ising system, ferromagnetic, magnetization, phase diagrams

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Authors: Kingsley Izuagbe Ikeke, Abayomi O. Adetuyi

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The study investigated the removal efficiency of crystal violet from aqueous solution using chitosan-charcoal composite as adsorbent. Deproteination was carried out by placing 200g of powdered snail shell in 4% w/v NaOH for 2hours. The sample was then placed in 1% HCl for 24 hours to remove CaCO3. Deacetylation was done by boiling in 50% NaOH for 2hours. 10% Oxalic acid was used to dissolve the chitosan before mixing with charcoal at 55°C to form the composite. The composite was characterized by Fourier Transform Infra-Red and Scanning Electron Microscopy measurements. The efficiency of adsorption was evaluated by varying pH of the solution, contact time, initial concentration and adsorbent dose. Maximum removal of crystal violet by composite and activated charcoal was attained at pH10 while maximum removal of crystal violet by chitosan was achieved at pH 8. The results showed that adsorption of both dyes followed the pseudo-second-order rate equation and fit the Langmuir and Freundlich isotherms. The data showed that composite was best suited for crystal violet removal and also did relatively well in the removal of alizarin red. Thermodynamic parameters such as enthalpy change (ΔHº), free energy change (ΔGº) and entropy change (ΔSº) indicate that adsorption process of Crystal Violet was endothermic, spontaneous and feasible respectively.

Keywords: crystal violet, chitosan−charcoal composite, extraction process, sorption

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Authors: Bekim Berisha, Sebastian Hirsiger, Pavel Hora

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Advanced material models involving several sets of model parameters require a big experimental effort. As models are getting more and more complex like e.g. the so called “Homogeneous Anisotropic Hardening - HAH” model for description of the yielding behavior in the 2D/3D stress space, the number and complexity of the required experiments are also increasing continuously. In the context of sheet metal forming, these requirements are even more pronounced, because of the anisotropic behavior or sheet materials. In addition, some of the experiments are very difficult to perform e.g. the plane stress biaxial compression test. Accordingly, tensile tests in at least three directions, biaxial tests and tension-compression or shear-reverse shear experiments are performed to determine the parameters of the macroscopic models. Therefore, determination of the macroscopic model parameters based on virtual experiments is a very promising strategy to overcome these difficulties. For this purpose, in the framework of multiscale material modeling, a dislocation density based crystal plasticity model in combination with a FFT-based spectral solver is applied to perform virtual experiments. Modeling of the plastic behavior of metals based on crystal plasticity theory is a well-established methodology. However, in general, the computation time is very high and therefore, the computations are restricted to simplified microstructures as well as simple polycrystal models. In this study, a dislocation density based crystal plasticity model – including an implementation of the backstress – is used in a spectral solver framework to generate virtual experiments for three deep drawing materials, DC05-steel, AA6111-T4 and AA4045 aluminum alloys. For this purpose, uniaxial as well as multiaxial loading cases, including various pre-strain histories, has been computed and validated with real experiments. These investigations showed that crystal plasticity modeling in the framework of Representative Volume Elements (RVEs) can be used to replace most of the expensive real experiments. Further, model parameters of advanced macroscopic models like the HAH model can be determined from virtual experiments, even for multiaxial deformation histories. It was also found that crystal plasticity modeling can be used to model anisotropic hardening more accurately by considering the backstress, similar to well-established macroscopic kinematic hardening models. It can be concluded that an efficient coupling of crystal plasticity models and the spectral solver leads to a significant reduction of the amount of real experiments needed to calibrate macroscopic models. This advantage leads also to a significant reduction of computational effort needed for the optimization of metal forming process. Further, due to the time efficient spectral solver used in the computation of the RVE models, detailed modeling of the microstructure are possible.

Keywords: anisotropic hardening, crystal plasticity, micro structure, spectral solver

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Authors: Y. Megrous, A. Chouaih, F. Hamzaoui

Abstract:

The crystal structure of 4-Methyl-7-(salicylideneamino)coumarin C17H13NO3has been determined using X-ray diffraction to establish the configuration and stereochemistry of the molecule. This crystal is characterized by its nolinear activity. The molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the molecular dipole moment in-crystal have been determined in order to understand the nature of inter-and intramolecular charge transfer. The study present the thermal motion and the structural analysis obtained from the least-square refinement on F2,this study has also allowed us to determine the electrostatic potential and therefore locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: electron charge density, net atomic charge, molecular dipole moment, X-ray diffraction

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Authors: Pixiang Wang, Shaoyang Liu, Yucheng Peng

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Polypropylene (PP) is an essential material of numerous applications in different industrial sectors, including packaging, construction, and automotive. Because the application of homopolypropylene (HPP) is limited by its relatively low impact strength and high embrittlement temperature, various types of impact copolymer PP (ICPP) that incorporate elastomers/rubbers into HPP to increase impact strength have been successfully commercialized. Crystallization kinetics of an isotactic HPP, an ICPP, and their composites were studied in this work understand the composites’ behaviors better. The Avrami-Jeziorny model was used to describe the crystallization process. For most samples, the Avrami exponent, n, was greater than 3, indicating the crystal grew in three dimensions with spherical geometry. However, the n value could drop below 3 when the ICPP content was 80 wt.% or higher and the cooling rate was 7.5°C/min or lower, implying that the crystals could grow in two dimensions and some lamella structures could be formed under those conditions. The nucleation activity increased with the increase of the ICPP content, demonstrating that the rubber phase in the ICPP acted as a nucleation agent and facilitated the nucleation process. The decrease in crystallization rate after the ICPP content exceeded 60 wt.% might be caused by the excessive amount of crystal nuclei induced by the high ICPP content, which caused strong crystal-crystal interactions and limited the crystal growth space. The nucleation activity and the n value showed high correlations to the mechanical and thermal properties of the materials. The quantitative study of the kinetics of crystallization in this work could be a helpful reference for manufacturing ICPP and HPP/ICPP mixtures.

Keywords: polypropylene, crystallization kinetics, Avrami-Jeziorny model, crystallization activation energy, Nucleation activity

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Authors: Y. A. R. Oliveira, M. A. Couto dos Santos, N. B. C. Júnior, S. J. L. Ribeiro, L. D. Carlos

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The Eu(TTA)3(H2O)2 complex (TTA = thenoyltrifluoroacetone) pure (EuTTA) and incorporated in an organicinorganic hybrid material (EuTTA-hyb) are revisited, this time from the crystal field parameters (CFP) and Judd-Ofelt intensity parameters (Ωλ) point of view. A detailed analysis of the emission spectra revealed that the EuTTA phase still remains in the hybrid phase. Sparkle Model calculations of the EuTTA ground state geometry have been performed and satisfactorily compared to the X-ray structure. The observed weaker crystal field strength of the phase generated by the incorporation is promptly interpreted through the existing EXAFS results of the EuTTA-hyb structure. Satisfactory predictions of the CFP, of the 7F1 level splitting and of the Ωλ in all cases were obtained by using the charge factors and polarizabilities as degrees of freedom of non-parametric models.

Keywords: crystal field parameters, europium complexes, Judd-Ofelt intensity parameters

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Authors: M. Javahar, H. B. Dong

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Single crystal components manufactured using Ni-base Superalloys are routinely used in the hot sections of aero engines and industrial gas turbines due to their outstanding high temperature strength, toughness and resistance to degradation in corrosive and oxidative environments. To control the quality of the single crystal turbine blades, particular attention has been paid to grain selection, which is used to obtain the single crystal morphology from a plethora of columnar grains. For this purpose, different designs of grain selectors are employed and the most common type is the spiral grain selector. A typical spiral grain selector includes a starter block and a spiral (helix) located above. It has been found that the grains with orientation well aligned to the thermal gradient survive in the starter block by competitive grain growth while the selection of the single crystal grain occurs in the spiral part. In the present study, 2D spiral selectors with different geometries were designed and produced using a state-of-the-art Bridgeman Directional Solidification casting furnace to investigate the competitive growth during grain selection in 2d grain selectors. The principal advantage of using a 2-D selector is to facilitate the wax injection process in investment casting by enabling significant degree of automation. The automation within the process can be derived by producing 2D grain selector wax patterns parts using a split die (metal mold model) coupled with wax injection stage. This will not only produce the part with high accuracy but also at an acceptable production rate.

Keywords: grain selector, single crystal, directional solidification, CMSX-4 superalloys, investment casting

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Authors: Evgeniya Popova, Vladimir Lesnikov, Nikolay Popov

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High yield complex coatings have been designed for thermally stressed cooled HP turbine blades from single crystal alloys ZHS32-VI-VI and ZHS36 with crystallographic orientation [001]. These coatings provide long-term protection of single crystal blades during operation. The three-layer coatings were prepared as follows: the diffusion barrier layer formation on the alloy surface, the subsequent deposition of the condensed bilayer coatings consisting of an inner layer based on Ni-Cr-Al-Y systems and an outer layer based on the alloyed β-phase. The structure, phase composition of complex coatings and reaction zone interaction with the single-crystal alloys ZHS32-VI and ZHS36-VI were investigated using scanning electron microscope (SEM). The effect of complex protective coatings on the properties of heat-resistant nickel alloys was studied.

Keywords: single crystal nickel alloys, complex heat-resistant coatings, structure, phase composition, properties

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Authors: Nuridayanti Che Khalib, Kaliyaperumal Thanigaimani, Suhana Arshad, Ibrahim Abdul Razak

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The 1:1 co-crystal of 2-amino-4-chloro-6-methylpyrimidine (2A4C6MP) with 4-methylbenzoic acid (4MBA) (I) has been prepared by slow evaporation method in methanol, which was crystallized in monoclinic C2/c space group, Z = 8, a = 28.431 (2) Å, b = 7.3098 (5) Å, c = 14.2622 (10) Å, and β = 109.618 (3)°. The presence of unionized –COOH functional group in co-crystal I was identified both by spectral methods (1H and 13C NMR, FTIR) and X-ray diffraction structural analysis. The 2A4C6MP molecule interact with the carboxylic group of the respective 4MBA molecule through N—H⋯O and O—H⋯N hydrogen bonds, forming a cyclic hydrogen –bonded motif R22(8). The crystal structure was stabilized by Npyrimidine-H⋯O=C and C=O-H⋯Npyrimidine types hydrogen bonding interactions. Theoretical investigations have been computed by HF and density function (B3LYP) method with 6-311+G(d,p) basis set. The vibrational frequencies together with 1H and 13C NMR chemical shifts have been calculated on the fully optimized geometry of co-crystal I. Theoretical calculations are in good agreement with the experimental results. Solvent-free formation of this co-crystal I is confirmed by powder X-ray diffraction analysis.

Keywords: supramolecular co-crystal, 2-amino-4-chloro-6-methylpyrimidine, Harthree-Fock and DFT studies, spectroscopic analysis

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Authors: D. Nareshyadav, K. Anand Kishore, D. Bhagawan

Abstract:

Water scarcity is the much-identified issue all over the world. The available sources of water need to be reused to sustainable future. The present work explores the treatment of dye wastewater using combinative photocatalysis and ceramic nanofiltration membrane. Commercial ceramic membrane and TiO₂ catalyst were used in this study to investigate the removal of crystal violet dye from the aqueous solution. The effect of operating parameters such as inlet pressure, initial concentration of crystal violet dye, catalyst (TiO₂) loading, initial pH was investigated in the individual system as well as the combined system. In this study, 95 % of dye water was decolorized and 89 % of total organic carbon (TOC) was removed by the hybrid system for 500 ppm of dye and 0.75 g/l of TiO₂ concentrations at pH 9. The operation of the integrated photocatalytic reactor and ceramic membrane filtration has shown the maximum removal of crystal violet dye compared to individual systems. Hence this proposed method may be effective for the removal of Crystal violet dye from effluents.

Keywords: advanced oxidation process, ceramic nanoporous membrane, dye degradation/removal, hybrid system, photocatalysis

Procedia PDF Downloads 174

Authors: Chanho Park, Juneseok You, Kuewhan Jang, Sungsoo Na

Abstract:

Detection technique of nanotoxic materials is strongly imperative, because nano-toxic materials can harmfully influence human health and environment as their engineering applications are growing rapidly in recent years. In present work, we report the DNA immobilized quartz crystal microbalance (QCM) based sensor for detection of nano-toxic materials such as silver ions, Hg2+ etc. by using functionalization of quartz crystal with a target-specific DNA. Since the mass of a target material is comparable to that of an atom, the mass change caused by target binding to DNA on the quartz crystal is so small that it is practically difficult to detect the ions at low concentrations. In our study, we have demonstrated fast and in situ detection of nanotoxic materials using quartz crystal microbalance. We report the label-free and highly sensitive detection of silver ion for present case, which is a typical nano-toxic material by using QCM and silver-specific DNA. The detection is based on the measurement of frequency shift of Quartz crystal from constitution of the cytosine-Ag+-cytosine binding. It is shown that the silver-specific DNA measured frequency shift by QCM enables the capturing of silver ions below 100pM. The results suggest that DNA-based detection opens a new avenue for the development of a practical water-testing sensor.

Keywords: nano-toxic ions, quartz crystal microbalance, frequency shift, target-specific DNA

Procedia PDF Downloads 320

Authors: Xiangxu Chai, Bin Feng, Ping Li, Deyan Zhu, Liquan Wang, Guanzhong Wang, Yukun Jing

Abstract:

In high power large-aperture laser systems, such as the inertial confinement fusion project, the Nd: glass laser (1053nm) is usually needed to be converted to ultraviolet (UV) light and the fourth harmonic generation (FHG) is one of the most favorite candidates to achieve UV light. Deuterated potassium dihydrogen phosphate (DKDP) crystal is an optimal choice for converting the Nd: glass radiation to the fourth harmonic laser by noncritical phase matching (NCPM). To reduce the damage probability of focusing lens, the DKDP crystal is suggested to be set before the focusing lens. And a converging beam enters the FHG crystal consequently. In this paper, we simulate the process of FHG in the scheme and the dependence of FHG efficiency on the lens’ F is derived. Besides, DKDP crystal with gradient deuterium is proposed to realize the NCPM FHG of the converging beam. At every position, the phase matching is achieved by adjusting the deuterium level, and the FHG efficiency increases as a result. The relation of the lens’ F with the deuterium gradient is investigated as well.

Keywords: fourth harmonic generation, laser induced damage, converging beam, DKDP crystal

Procedia PDF Downloads 229