Search results for: organo-metallic crystals

Authors: Mustafa Saeed Omar

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The formula which contains the maximum increase of mean bond length, melting entropy and critical particle radius is used to calculate lattice volume in nanoscale size crystals of Ga₂Se₃. This compound belongs to the binary group of III₂VI₃. The critical radius is calculated from the values of the first surface atomic layer height which is equal to 0.336nm. The size-dependent mean bond length is calculated by using an equation-free from fitting parameters. The size-dependent lattice parameter then is accordingly used to calculate the size-dependent lattice volume. The lattice size in the nanoscale region increases to about 77.6 A³, which is up to four times of its bulk state value 19.97 A³. From the values of the nanosize scale dependence of lattice volume, the nanoscale size dependence of melting temperatures is calculated. The melting temperature decreases with the nanoparticles size reduction, it becomes zero when the radius reaches to its critical value. Bulk melting temperature for Ga₂Se₃, for example, has values of 1293 K. From the size-dependent melting temperature and mean bond length, the size-dependent lattice thermal expansion is calculated. Lattice thermal expansion decreases with the decrease of nanoparticles size and reaches to its minimum value as the radius drops down to about 5nm.

Keywords: Ga₂Se₃, lattice volume, lattice thermal expansion, melting point, nanoparticles

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Authors: J. Skibinski, P. Caban, T. Wejrzanowski, K. J. Kurzydlowski

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In the present study, numerical simulations of heat and mass transfer during gallium nitride growth process in Metal Organic Vapor Phase Epitaxy reactor AIX-200/4RF-S is addressed. Existing knowledge about phenomena occurring in the MOVPE process allows to produce high quality nitride based semiconductors. However, process parameters of MOVPE reactors can vary in certain ranges. Main goal of this study is optimization of the process and improvement of the quality of obtained crystal. In order to investigate this subject a series of computer simulations have been performed. Numerical simulations of heat and mass transfer in GaN epitaxial growth process have been performed to determine growth rate for various mass flow rates and pressures of reagents. According to the fact that it’s impossible to determine experimentally the exact distribution of heat and mass transfer inside the reactor during the process, modeling is the only solution to understand the process precisely. Main heat transfer mechanisms during MOVPE process are convection and radiation. Correlation of modeling results with the experiment allows to determine optimal process parameters for obtaining crystals of highest quality.

Keywords: Finite Volume Method, semiconductors, epitaxial growth, metalorganic vapor phase epitaxy, gallium nitride

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Authors: Dinesh Kumar Maurya, Sapan Mohan Saini

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A theoretical formalism to calculate the structural, electronic and optical properties of orthorhombic crystals from first principle calculations is described. This is applied first time to new YNi4Si-type DyNi4Si compound. Calculations are performed using full-potential augmented plane wave (FPLAPW) method in the framework of density functional theory (DFT). The Coulomb corrected local-spin density approximation (LSDA+U) in the self-interaction correction (SIC) has been used for exchange-correlation potential. Our optimized results of lattice parameters show good agreement to the previously reported experimental study. Analysis of the calculated band structure of DyNi4Si compound demonstrates their metallic character. We found Ni-3d states mainly contribute to density of states from -5.0 eV to the Fermi level while the Dy-f states peak stands tall in comparison to the small contributions made by the Ni-d and R-d states above Fermi level, which is consistent with experiment, in DNi4Si compound. Our calculated optical conductivity compares well with the experimental data and the results are analyzed in the light of band-to-band transitions. We also report the frequency-dependent refractive index n(ω) and the extinction coefficient k(ω) of the compound.

Keywords: band structure, density of states, optical properties, LSDA+U approximation, YNi4Si- type DyNi4Si compound

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Authors: Dení Stincer Gómez, Zuraya Monroy Nasr

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From the epistemology of emotions, one of the topics of current reflection is the function that emotions fulfill in the rational processes involved in scientific activity. So far, three functions have been assigned to them: selective, heuristic, and carriers of content. In this last function, it is argued that emotions, like our perceptual organs, contribute relevant content to reasoning, which is then converted into linguistic statements or graphic representations. In this paper, of a qualitative and philosophical nature, arguments are provided for two hypotheses 1) if emotions provide content to the mind, which then translates it into language or representations, then it is important to take up the idea of the Saussurean linguistic sign to understand this process. This sign has two elements: the signified and the signifier. Emotions would provide meanings, and reasoning creates the signifier, and 2) the meanings provided by emotions are properties and qualities of phenomena generally not accessible to the sense organs. These meanings must be imagined, and the imagination is nurtured by the feeling that "maybe this is the way." One way to access the content provided by emotions can be through imagined scientific drawings. The atomic models created since Thomson, the structure of crystals by René Just, the representations of lunar eclipses by Johannes, fractal geometry, and the structure of DNA, among others, have resulted fundamentally from the imagination. These representations, not provided by the sense organs, seem to come from the emotional involvement of scientists in their desire to understand, explain and discover.

Keywords: emotions, epistemic functions of emotions, scientific drawing, linguistic sign

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Authors: Lucas Viani, Benedetta Mennucci, Soo Young Park, Johannes Gierschner

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Organic semiconductors have attracted the attention of the scientific community in the past decades due to their unique physicochemical properties, allowing new designs and alternative device fabrication methods. Until today, organic electronic devices are largely based on conjugated polymers mainly due to their easy processability. In the recent years, due to moderate ET and CT efficiencies and the ill-defined nature of polymeric systems the focus has been shifting to small conjugated molecules with well-defined chemical structure, easier control of intermolecular packing, and enhanced CT and ET properties. It has led to the synthesis of new small molecules, followed by the growth of their crystalline structure and ultimately by the device preparation. This workflow is commonly followed without a clear knowledge of the ET and CT properties related mainly to the macroscopic systems, which may lead to financial and time losses, since not all materials will deliver the properties and efficiencies demanded by the current standards. In this work, we present a theoretical workflow designed to predict the key properties of ET of these new materials prior synthesis, thus speeding up the discovery of new promising materials. It is based on quantum mechanical, hybrid, and classical methodologies, starting from a single molecule structure, finishing with the prediction of its packing structure, and prediction of properties of interest such as static and averaged excitonic couplings, and exciton diffusion length.

Keywords: organic semiconductor, organic crystals, energy transport, excitonic couplings

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Authors: Ashna Babu, Deepshikha Jaiswal Nagar

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Cuprate high-temperature superconductors (HTSCs) have been immensely studied during the past few decades because of their structure which is described as a superlattice of superconducting CuO₂ layers. In particular, YBa₂Cu₃O₆₊δ (YBCO), with its critical temperature of 93 K, has received the most attention due to its well-defined metal stoichiometry and variable oxygen content that determines the carrier doping level. Substitution of metal ions at the Cu site is known to increase the critical current density without destroying superconductivity in YBCO. The construction of vortex phase diagrams is very important for such doped YBCO materials both from a fundamental perspective as well as from a technological perspective. By measuring field-dependent magnetization on annealed single crystals of Al-doped YBCO, YBa₂Cu₃₋ₓAlₓO₆₊δ (Al-YBCO), we were able to observe a second magnetization peak anomaly (SMP) in a very large part of the phase diagram. We were also able to observe the SMP anomaly in temperature-dependent magnetization measurements, the first observation to our knowledge. Critical current densities were calculated using Bean’s critical state model, flux jumps associated with symmetry reorientation of vortex lattice were studied, the oxygen cluster distribution was also analysed, and by incorporating all observations, we made a vortex phase diagram for oxygenated Al-YBCO single crystal.

Keywords: oxygen deficient clusters, second magnetization peak anomaly, flux jumps, vortex phase diagram

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Authors: S. A. A. Nabeela Nasreen, S. Sundarrajan, S. A. Syed Nizar, Seeram Ramakrishna

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Metal-organic frameworks (MOFs) have attracted considerable interest due to its diverse pore size tunability, fascinating topologies and extensive uses in fields such as catalysis, membrane separation, chemical sensing, etc. Zeolitic imidazolate frameworks (ZIFs) are a class of MOF with porous crystals containing extended three-dimensional structures of tetrahedral metal ions (e.g., Zn) bridged by Imidazolate (Im). Selected ZIFs are used to separate solvent/solvent mixtures. A layer by layer formation of the nanocomposite of Zinc oxide (ZnO) and ZIF on a ceramic support using a solvothermal method was engaged and tested for target solvent/solvent separation. Metal oxide layer was characterized by XRD, SEM, and TEM to confirm the smooth and continuous coating for the separation process. The chemical composition of ZIF films was studied by using X-Ray absorption near-edge structure (XANES) spectroscopy. The obtained ceramic tube with metal oxide and ZIF layer coating were tested for its packing density, thickness, distribution of seed layers and variation of permeation rate of solvent mixture (isopropyl alcohol (IPA)/methyl isobutyl ketone (MIBK). Pervaporation technique was used for the separation to achieve a high permeation rate with separation ratio of > 99.5% of the solvent mixture.

Keywords: metal oxide, membrane, pervaporation, solvothermal, ZIF

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Authors: Andrea Dragu, Solen Kinayyigit, Valerie Colliere, Karin Karin Philippot, Camelia Bala, Vasile I. Parvulescu

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The production of transportation fuels from biomass has gained a growing attention due to diminishing fossil fuel reserves, rising petroleum prices and increasing concern about global warming. In recent years, renewable hydrocarbons that are completely fungible with fossil fuels have been suggested to be efficiently produced by catalytic deoxygenation of fatty acids and their derivatives viadecarboxylation / decarbonylation. Several triglycerides (tall oil fatty acids) and saturated/unsaturated fatty acids and their corresponding esters were used as feedstocks. Their impact together with the influence of the reaction conditions and the catalyst composition on the nature of the reaction pathways of the deoxygenation of vegetable oils and their derivatives were recently reviewed. Following this state of the art the aim of the present study was the investigation of Pd NPs deposited onto mesoporous carbon supports as active and stable catalysts for the deoxygenation of oleic acid. The catalysts were prepared by the deposition of Pd NPs synthesised following an organometallic route on mesoporous carbons with different characteristics. Experiments were carried out under both batch and flow conditions. They demonstrated that under batch conditions (200 atm; 573K), the extent of the reaction depended, firstly, on the Pd loading and then on the metal dispersion and the oxidation state of palladium, both influenced by the way the support has been treated before the NPs deposition and by the preparation/stabilization methodology of Pd NPs. No aromatic compounds were detected in the reaction products but octadecanol and octadecane were observed in large extents. Under flow conditions (4 atm; 573 K), the conversion of stearic acid was superior to that observed in batch conditions. The product mixture contained over 20% heptadecane. No octadecanol, octadecane, and aromatic compounds were detected. The maxima in performances are obtained after only 0.5 h. After that, the yields in heptadecane suffer from a severe decrease until 3h reaction time. However, at that time, stopping feeding the reactor with oleic acid and flushing the catalyst only with mesitylene recovered the activity and the selectivity of the catalysts. With the complete removal of H2, the analysis revealed the presence of heptadecene in high excess compared to heptadecane (almost 7 to 1), thus suggesting decarbonylation as the main route. ICP-OES measurements indicated no leaching of palladium and simple washing of catalysts with mesitylene allowed recycling without any change in conversion or product distribution. Noteworthy, mesitylene as solvent exhibited no effect in this reaction. In conclusion, this study demonstrates the feasibility of such catalysts for the green production of fuels from biomass.

Keywords: fuels from biomass, green catalyst, Pd nano-particles , recycble catalyst

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Authors: Hao Qu, Xiang Liu, Michael Crosby, Brian Kozak, Andreas K. Freund

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The outstanding performance of highly oriented pyrolytic graphite (HOPG) as an optical element for neutron beam conditioning is unequaled by any other crystalline material in the applications of monochromator, analyzer, and filter. This superiority stems from the favorable nuclear properties of carbon (small absorption and incoherent scattering cross-sections, big coherent scattering length) and the specific crystalline structure (small thermal diffuse scattering cross-section, layered crystal structure). The real crystal defect structure revealed by imaging techniques is correlated with the parameters used in the mosaic model (mosaic spread, mosaic block size, uniformity). The diffraction properties (rocking curve width as determined by both the intrinsic mosaic spread and the diffraction process, peak and integrated reflectivity, filter transmission) as a function of neutron wavelength or energy can be predicted with high accuracy and reliability by diffraction theory using empirical primary extinction coefficients extracted from a great amount of existing experimental data. The results of these calculations are given as graphs and tables permitting to optimize HOPG characteristics (mosaic spread, thickness, curvature) for any given experimental situation.

Keywords: neutron optics, pyrolytic graphite, mosaic spread, neutron scattering, monochromator, analyzer

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Authors: Diana Serbezeanu, Ionela-Daniela Carja, Tachita Vlad-Bubulac, Sergiu Sova

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New phosphorus-containing monomers having methoxy end functional groups were prepared from methyl 4-hydroxybenzoate and two different dichlorides with phosphorus, namely phenyl phosphonic dichloride and phenyl dichlorophosphate. The structures of the monomers were confirmed by FTIR and NMR spectroscopy. The assignments for the 1H, 13C and 31P chemical shifts are based on 1D and 2D NMR homo- and heteronuclear correlations (H,H-COSY (Correlation Spectroscopy), H,C-HMQC (Heteronuclear Multiple Quantum Correlation and H,C-HMBC (Heteronuclear Multiple Bond Correlation)) and 31P-13C couplings. The monomers exhibited good solubility in common organic solvents. Dimethyl sulfoxide was to be a good solvent to grow crystals of considerable size which were investigated by X-ray analysis. One of these two new monomers presented thermotropic liquid crystalline behaviour, as revealed by differential scanning calorimetry (DSC), polarized light microscopy (PLM) and X-ray diffraction (XRD). The transition temperature from crystal to liquid crystalline state (K→LC) was 143°C and from the LC to isotropic state (LC→I) was 167°C. Upon heating, bis(4-(methoxycarbonyl)phenyl formed fine textures, difficult to be ascribed to smectic or nematic phases. Upon cooling from the isotropic state, bis(4-(methoxycarbonyl)phenyl exhibited a mosaic-type texture. X-ray diffraction measurements at small angles (SAXS) of bis(4-(methoxycarbonyl)phenyl showed two peaks at 1.8 Å and 3.5 Å, respectively suggesting organization at supramolecular level.

Keywords: phosphorus-containing monomers, polarized light microscopy, structure investigation, thermotropic liquid crystalline properties

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Authors: Muhammad Jawad Saleem, Faisal Hafeez, Muhammad Arshad, Afifa Naeem, Ayesha Iftekhar

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Bacillus thuringiensis is a gram-positive spore-forming bacterium that belongs to the Bacillus cereus group of Bacilli and it produces ICP (insecticidal crystal protein) Cry toxins or Cysts toxins. Spores are produced as parasporal crystalline inclusions bodies (also known as endotoxins) at the onset of sporulation during the stationary growth phase. During vegetative growth that does not form crystals and is called vegetative insecticidal proteins (VIP) and secreted an insecticidal protein (SIP). Bacillus thuringiensis (Bt) is important for pest management either in the form of insecticides or through incorporated in the gene of the crop. Bioassays were conducted on the F2 generation of 1st instar larvae of H. armigera by the diet incorporation method to determine the susceptibility to Bt Cry toxins (Cry1Ac, Cry2Ab, Cry2A). The median lethal concentration (LC₅₀) of Cry1Ac, Cry2Ab, Cry2A ranged from 0.11 to 1.06 µg/ml and moult inhibitory concentration (MIC₅₀) of Cry1Ac, Cry2Ab, Cry2A ranged from 0.05 to 0.25 µg/ml. Cry1Ac was found most toxic to 1st instar larvae of H. armigera as compared to other Bt Cry toxins (Cry1Ac, Cry2Ab, Cry2A). The experimental results are important to policy-makers and technology providers to develop strategies for the exploitation of transgenic Bt cotton varieties as a component of integrated pest management.

Keywords: Bt toxin, Cry1Ac, Cry2Ab, Cry2A, susceptibility, Helicoverpa armigera

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Authors: Nirmal Kumar Verma, Pallavi Jha

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Terahertz (THz) radiation generation by propagation of two-color laser pulses in plasma is an active area of research due to its potential applications in various areas, including security screening, material characterization and spectroscopic techniques. Due to non ionizing nature and the ability to penetrate several millimeters, THz radiation is suitable for diagnosis of cancerous cells. Traditional THz emitters like optically active crystals when irradiated with high power laser radiation, are subject to material breakdown and hence low conversion efficiencies. This problem is not encountered in laser - plasma based THz radiation sources. The present paper is devoted to the simulation study of the enhanced THz radiation generation by propagation of two-color, linearly polarized laser pulses through magnetized plasma. The two laser pulses orthogonally polarized are co-propagating along the same direction. The direction of the external magnetic field is such that one of the two laser pulses propagates in the ordinary mode, while the other pulse propagates in the extraordinary mode through homogeneous plasma. A transverse electromagnetic wave with frequency in the THz range is generated due to the presence of the static magnetic field. It is observed that larger amplitude terahertz can be generated by mixing of ordinary and extraordinary modes of two-color laser pulses as compared with a single laser pulse propagating in the extraordinary mode.

Keywords: two-color laser pulses, terahertz radiation, magnetized plasma, ordinary and extraordinary mode

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Authors: Dibyendu Das, Santanu Kumar Pal

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Milk protein lactoferrin (Lf) exhibits potent antibacterial activity due to its interaction with Gram-negative bacterial cell membrane component, lipopolysaccharide (LPS). This paper represents fabrication of new Liquid crystals (LCs) based biosensors to explore the interaction between Lf and LPS. LPS self-assembled at aqueous/LCs interface and orients interfacial nematic 4-cyano-4’- pentylbiphenyl (5CB) LCs in a homeotropic fashion (exhibiting dark optical image under polarized optical microscope). Interestingly, on the exposure of Lf on LPS decorated aqueous/LCs interface, an optical image of LCs changed from dark to bright indicating an ordering alteration of interfacial LCs from homeotropic to tilted/planar state. The ordering transition reflects strong binding between Lf and interfacial LPS that, in turn, perturbs the orientation of LCs. With the help of epifluorescence microscopy, we further affirmed the interfacial LPS-Lf binding event by imaging the presence of FITC tagged Lf at the LPS laden aqueous/LCs interface. Finally, we have investigated the conformational behavior of Lf in solution as well as in the presence of LPS using Circular Dichroism (CD) spectroscopy and further reconfirmed with Vibrational Circular Dichroism (VCD) spectroscopy where we found that Lf undergoes alpha-helix to random coil-like structure in the presence of LPS. As a whole the entire results described in this paper establish a robust approach to envisage the interaction between LPS and Lf through the ordering transitions of LCs at aqueous/LCs interface.

Keywords: endotoxin, interface, lactoferrin, lipopolysaccharide

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Authors: Dilip Depan, Austin Simoneaux, William Chirdon, Ahmed Khattab

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In this study, we present a novel approach to synthesize polymer nanocomposites with nanohybrid shish-kebab architecture (NHSK). For this low-density and high density polyethylene (PE) was crystallized on various carbon nano-fillers using a novel and convenient method to prepare high-yield NHSK. Polymer crystals grew epitaxially on carbon nano-fillers using a solution crystallization method. The mixture of polymer and carbon fillers in xylene was flocculated and precipitated in ethanol to improve the product yield. Carbon nanofillers of varying diameter were also used as a nucleating template for polymer crystallization. The morphology of the prepared nanocomposites was characterized scanning electron microscopy (SEM), while differential scanning calorimetry (DSC) was used to quantify the amount of crystalline polymer. Interestingly, whatever the diameter of the carbon nanofiller is, the lamellae of PE is always perpendicular to the long axis of nanofiller. Surface area analysis was performed using BET. Our results indicated that carbon nanofillers of varying diameter can be used to effectively nucleate the crystallization of polymer. The effect of molecular weight and concentration of the polymer was discussed on the basis of chain mobility and crystallization capability of the polymer matrix. Our work shows a facile, rapid, yet high-yield production method to form polymer nanocomposites to reveal application potential of NHSK architecture.

Keywords: carbon nanotubes, polyethylene, nanohybrid shish-kebab, crystallization, morphology

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Authors: Nirmal Kumar Verma, Pallavi Jha

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Generation of the electromagnetic radiation oscillating at the frequencies in the terahertz range by propagation of two-color laser pulses in plasma is an active area of research due to its potential applications in various areas, including security screening, material characterization, and spectroscopic techniques. Due to nonionizing nature and the ability to penetrate several millimeters, THz radiation is suitable for diagnosis of cancerous cells. Traditional THz emitters like optically active crystals, when irradiated with high power laser radiation, are subject to material breakdown and hence low conversion efficiencies. This problem is not encountered in laser-plasma based THz radiation sources. The present paper is devoted to the study of the enhanced electromagnetic radiation generation by propagation of two-color, linearly polarized laser pulses through the magnetized plasma. The two lasers pulse orthogonally polarized are co-propagating along the same direction. The direction of the external magnetic field is such that one of the two laser pulses propagates in the ordinary mode, while the other pulse propagates in the extraordinary mode through the homogeneous plasma. A transverse electromagnetic wave with frequency in the THz range is generated due to the presence of the static magnetic field. It is observed that larger amplitude terahertz can be generated by mixing of ordinary and extraordinary modes of two-color laser pulses as compared with a single laser pulse propagating in the extraordinary mode.

Keywords: two-color laser pulses, electromagnetic radiation, magnetized plasma, ordinary and extraordinary modes

Procedia PDF Downloads 259

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: Davood Mousanezhad, Ashkan Vaziri

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As a traditional cellular structure, hexagonal honeycombs are known for their high strength-to-weight ratio. Here, we introduce a class of fractal-appearing hierarchical metamaterials by replacing the vertices of the original non-hierarchical hexagonal grid with smaller hexagons and iterating this process to achieve higher levels of hierarchy. It has been recently shown that the isotropic in-plane Young's modulus of this hierarchical structure at small deformations becomes 25 times greater than its regular counterpart with the same mass. At large deformations, we find that hierarchy-dependent elastic buckling introduced at relatively early stages of deformation decreases the value of Poisson's ratio as the structure is compressed uniaxially leading to auxeticity (i.e., negative Poisson's ratio) in subsequent stages of deformation. We also show that the topological hierarchical architecture and instability-induced pattern transformations of the structure under compression can be effectively used to tune the propagation of elastic waves within the structure. We find that the hierarchy tends to shift the existing phononic bandgaps (defined as frequency ranges of strong wave attenuation) to lower frequencies while opening up new bandgaps. Deformation is also demonstrated as another mechanism for opening more bandgaps in hierarchical structures. The results provide new insights into the role of structural organization and hierarchy in regulating mechanical properties of materials at both the static and dynamic regimes.

Keywords: cellular structures, honeycombs, hierarchical structures, metamaterials, multifunctional structures, phononic crystals, auxetic structures

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Authors: Anton S. Perin, Vladimir M. Shandarov

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Compensation for the nonlinear diffraction of narrow laser beams with wavelength of 532 and the formation of photonic waveguides and waveguide circuits due to the contribution of pyroelectric effect to the nonlinear response of lithium niobate crystal have been experimentally demonstrated. Complete compensation for the linear and nonlinear diffraction broadening of light beams is obtained upon uniform heating of an undoped sample from room temperature to 55 degrees Celsius. An analysis of the light-field distribution patterns and the corresponding intensity distribution profiles allowed us to estimate the spacing for the channel waveguides. The observed behavior of bright soliton beams may be caused by their coherent interaction, which manifests itself in repulsion for anti-phase light fields and in attraction for in-phase light fields. The experimental results of this study showed a fundamental possibility of forming optically complex waveguide structures in lithium niobate crystals with pyroelectric mechanism of nonlinear response. The topology of these structures is determined by the light field distribution on the input face of crystalline sample. The optical induction of channel waveguide elements by interacting spatial solitons makes it possible to design optical systems with a more complex topology and a possibility of their dynamic reconfiguration.

Keywords: self-action, soliton, lithium niobate, piroliton, photorefractive effect, pyroelectric effect

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Authors: Onur Potok, Deniz Deger, Kemal Ulutas, Sahin Yakut, Deniz Bozoglu

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Thalium Selenide (TlSe) is used for optoelectronic devices, pressure sensitive detectors, and gamma-ray detectors. The TlSe samples were grown as large single crystals using the Stockbarger-Bridgman method. The thin films, in the form of Al/TlSe/Al, were deposited on the microscope slide in different thicknesses (300-3000 Å) using thermal evaporation technique at 10-5 Torr. The dielectric properties of (TlSe) thin films, capacitance (C) and dielectric loss factor (tanδ), were measured in a frequency range of 10-105 Hz, and temperatures between 213K and 393K via Broadband Dielectric Spectroscopy analyzer. The dielectric constant (ε’) and the dielectric loss (ε’’) of the thin films were derived from measured parameters (C and tanδ). These results showed that the dielectric properties of TlSe thin films are frequency and temperature dependent. The capacitance and the dielectric constant decrease with increasing frequency and decreasing temperature. The dielectric loss of TlSe thin films decreases with increasing frequency, on the other hand, they increase with increasing temperature and increasing thicknesses. There is two relaxation region in the investigated frequency and temperature interval. These regions can be called as low and high-frequency dispersion regions. Low-frequency dispersion region can be attributed to the polarization of the main part of the chain structure of TlSe while high-frequency dispersion region can be attributed to the polarization of side parts of the structure.

Keywords: thin films, thallium selenide, dielectric spectroscopy, binary compounds

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Authors: Ia Kurashvili, Giorgi Darsavelidze, Giorgi Chubinidze, Marina Kadaria

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Boron-doped Czochralski (CZ) silicon of p-type, widely used in the photovoltaic industry is suffering from the light-induced-degradation (LID) of bulk electrophysical characteristics. This is caused by specific metastable B-O defects, which are characterized by strong recombination activity. In this regard, it is actual to suppress B-O defects in CZ silicon. One of the methods is doping of silicon by different isovalent elements (Ge, C, Sn). The present work deals with the investigations of the influence of germanium doping on the internal friction and shear modulus amplitude dependences in the temperature interval of 600-800⁰C and 0.5-5 Hz frequency range in boron-containing monocrystalline silicon. Experimental specimens were grown by Czochralski method (CZ) in [111] direction. Four different specimens were investigated: Si+0,5at%Ge:B (5.1015cm-3), Si+0,5at%Ge:B (1.1019cm-3), Si+2at%Ge:B (5.1015cm-3) and Si+2at%Ge:B (1.1019cm-3). Increasing tendency of dislocation density and inhomogeneous distribution in silicon crystals with high content of boron and germanium were revealed by metallographic studies on the optical microscope of NMM-80RF/TRF. Weak increase of current carriers-holes concentration and slight decrease of their mobility were observed by Van der Pauw method on Ecopia HMS-3000 device. Non-monotonous changes of dislocation origin defects mobility and microplastic deformation characteristics influenced by measuring temperatures and boron and germanium concentrations were revealed. Possible mechanisms of changes of mechanical characteristics in Si-Ge experimental specimens were discussed.

Keywords: dislocation, internal friction, microplastic deformation, shear modulus

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Authors: Akshita Jindal, Renu Chadha, Maninder Karan

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Supramolecular chemistry has gained recent eminence in a flurry of research documents demonstrating the formation of new crystalline forms with potentially advantageous characteristics. Mesalamine (5-amino salicylic acid) belongs to anti-inflammatory class of drugs, is used to treat ulcerative colitis and Crohn’s disease. Unfortunately, mesalamine suffer from poor solubility and therefore very low bioavailability. This work is focused on preparation and characterization of cocrystal of mesalamine with nicotinamide (MNIC) a coformer of GRAS status. Cocrystallisation was achieved by solvent drop grinding in stoichiometric ratio of 1:1 using acetonitrile as solvent and was characterized by various techniques including DSC (Differential Scanning Calorimetry), PXRD (X-ray Powder Diffraction), and FTIR (Fourier Transform Infrared Spectrometer). The co-crystal depicted single endothermic transitions (254°C) which were different from the melting peaks of both drug (288°C) and coformer (128°C) indicating the formation of a new solid phase. Different XRPD patterns and FTIR spectrums for the co-crystals from those of individual components confirms the formation of new phase. Enhancement in apparent solubility study and intrinsic dissolution study showed effectiveness of this cocrystal. Further improvement in pharmacokinetic profile has also been observed with 2 folds increase in bioavailability. To conclude, our results show that application of nicotinamide as a coformer is a viable approach towards the preparation of cocrystals of potential drug molecule having limited solubility.

Keywords: cocrystal, mesalamine, nicotinamide, solvent drop grinding

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Authors: Khamael M. Abualnaja, Lidija Šiller, Ben R. Horrocks

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Surface enhanced Raman spectroscopy (SERS) of Silicon nano crystals (SiNCs) were obtained using two different laser excitations: 488 nm and 514.5 nm. Silver nano particles were used as plasmonics metal nano particles due to a robust SERS effect that observed when they mixed with SiNCs. SiNCs have been characterized by scanning electron microscopy (SEM), high resolution transmission electron microscopy (HRTEM), atomic force microscopy (AFM), X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS). It is found that the SiNCs are crystalline with an average diameter of 65 nm and FCC lattice. Silver nano particles (AgNPs) of two different sizes were synthesized using photo chemical reduction of AgNO3 with sodium dodecyl sulfate (SDS). The synthesized AgNPs have a polycrystalline structure with an average particle diameter of 100 nm and 30 nm, respectively. A significant enhancement in the SERS intensity was observed for AgNPs100/SiNCs and AgNPs30/SiNCs mixtures increasing up to 9 and 3 times respectively using 488 nm intensity; whereas the intensity of the SERS signal increased up to 7 and 2 times respectively, using 514.5 nm excitation source. The enhancement in SERS intensities occurs as a result of the coupling between the excitation laser light and the plasmon bands of AgNPs; thus this intense field at AgNPs surface couples strongly to SiNCs. The results provide good consensus between the wavelength of the laser excitation source and surface plasmon resonance absorption band of silver nano particles consider to be an important requirement in SERS experiments.

Keywords: silicon nanocrystals (SiNCs), silver nanoparticles (AgNPs), surface enhanced raman spectroscopy (SERS)

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Authors: Yu-Shan Wu, Po-Liang Lai, I-Ming Chu

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Poly(methylmethacrylate)(PMMA) is the most frequently used bone void filler for vertebral augmentation in osteoporotic fracture. PMMA bone cement not only exhibits strong mechanical properties but also can fabricate according to the shape of bone defect. However, the adhesion between the PMMA-based cement and the adjacent bone is usually weak and as PMMA bone cement is inherently bioinert. The combination of bioceramics and polymers as composites may increase cell adhesion and improve biocompatibility. The nano-hydroxyapatite(HAP) not only plays a significant role in maintaining the properties of the natural bone but also offers a favorable environment for osteoconduction, protein adhesion, and osteoblast proliferation. However, defects and cracks can form at the polymer/ceramics interface, resulting in uneven distribution of stress and subsequent inferior mechanical strength. Surface-modified HAP nano-crystals were prepared by chemically grafting poly(ε-caprolactone)(PCL) on surface-modified nano-HAP surface to increase the affinity of polymer/ceramic phases .Thus, incorporation of surface-modified nano-hydroxyapatite (EC-HAP) may not only improve the interfacial adhesion between cement and bone and between nanoparticles and cement, but also increase biocompatibility. In this research, PMMA mixing with 0, 5, 10, 15, 20, 25 and 30 wt% EC-HAP were examined. MC3T3-E1 cells were used for the biological evaluation of the response to the cements in vitro. Morphology was observed using scanning electron microscopy (SEM). Mechanical properties of HAP/PMMA and EC-HAP/PMMA cement were investigated by compression test. Surface wettability of the cements was measured by contact angles.

Keywords: bone cement, biocompatibility, nano-hydroxyapatite, polycaprolactone, PMMA, surface grafting

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Authors: Etty Soesilowati

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This research was intended to: (1) designing production systems that produce high quality salt and (2) diversification of salt products. This research used qualitative and quantitative approaches which Garam Mas Ltd. as the research site. The data were analyzed interactively and subjected to laboratory tests. The analyses showed that salt production system using HDPE geomembranes produced whiter and cleaner salts than those produced by conventional methods without HDPE geomembranes. High quality consumption salt contained 97% NaCl and a maximum of 0.05% water, in the form of white minute crystals and usually used for table salt of food and snack seasoning, souses and cheese and vegetable oil industries. Medium grade salt contained 94.7%-97% NaCl and 3%-7% water and usually used for kitchen salt, soy sauce, tofu industries and cattle feeding. Low quality salt contained 90%-94.7% NaCl and 5%-10% water, with dull white color and usually used for fish preservation and agriculture. The quality and quantity of salts production were influenced by temperatures, weather, water concentrations used during production processes and the discipline of salt farmers itself. The use of water temperature less than 23 °Be during the production processes produced low quality salts. Optimizing cultivation of the production process from raw material to end product (consumption salt) should be attempted to produce quality salt that fulfills the Indonesian National Standard. Therefore, the integrated policies among stakeholders are really needed to build strong institutional base at salt farmer level. This might be achieved through the establishment of specific region for salt production.

Keywords: cultivation system, diversification, salt products, high quality salt

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Authors: Hamad R. Jappor, Zeyad Adnan Saleh, Mudar A. Abdulsattar

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The ab initio restricted Hartree-Fock method is used to simulate the electronic structure of indium phosphide (InP) nanocrystals (NCs) (216-738 atoms) with sizes ranging up to about 2.5 nm in diameter. The calculations are divided into two parts, surface, and core. The oxygenated (001)-(1×1) facet that expands with larger sizes of nanocrystals is investigated to determine the rule of the surface in nanocrystals electronic structure. Results show that lattice constant and ionicity of the core part show decreasing order as nanocrystals grow up in size. The smallest investigated nanocrystal is 1.6% larger in lattice constant and 131.05% larger in ionicity than the converged value of largest investigated nanocrystal. Increasing nanocrystals size also resulted in an increase of core cohesive energy (absolute value), increase of core energy gap, and increase of core valence. The surface states are found mostly non-degenerated because of the effect of surface discontinuity and oxygen atoms. Valence bandwidth is wider on the surface due to splitting and oxygen atoms. The method also shows fluctuations in the converged energy gap, valence bandwidth and cohesive energy of core part of nanocrystals duo to shape variation. The present work suggests the addition of ionicity and lattice constant to the quantities that are affected by quantum confinement phenomenon. The method of the present model has threefold results; it can be used to approach the electronic structure of crystals bulk, surface, and nanocrystals.

Keywords: InP, nanocrystals core, ionicity, Hartree-Fock method, large unit cell

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Authors: I. Kurashvili, A. Sichinava, G. Bokuchava, G. Darsavelidze

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Si-Ge solid solutions (bulk poly- and monocrystalline samples, thin films) are characterized by high perspectives for application in semiconductor devices, in particular, optoelectronics and microelectronics. In this light complex studying of structural state of the defects and structural-sensitive physical properties of Si-Ge solid solutions depending on the contents of Si and Ge components is very important. Present work deals with the investigations of microstructure, electrophysical characteristics, microhardness, internal friction and shear modulus of Si1-xGex(x≤0,02) bulk monocrystals conducted at a room temperatures. Si-Ge bulk crystals were obtained by Czochralski method in [111] crystallographic direction. Investigated monocrystalline Si-Ge samples are characterized by p-type conductivity and carriers concentration 5.1014-1.1015cm-3, dislocation density 5.103-1.104cm-2, microhardness according to Vickers method 900-1200 Kg/mm2. Investigate samples are characterized with 0,5x0,5x(10-15) mm3 sizes, oriented along [111] direction at torsion oscillations ≈1Hz, multistage changing of internal friction and shear modulus has been revealed in an interval of strain amplitude of 10-5-5.10-3. Critical values of strain amplitude have been determined at which hysteretic changes of inelastic characteristics and microplasticity are observed. The critical strain amplitude and elasticity limit values are also determined. Tendency to decrease of dynamic mechanical characteristics is shown with increasing Ge content in Si-Ge solid solutions. Observed changes are discussed from the point of view of interaction of various dislocations with point defects and their complexes in a real structure of Si-Ge solid solutions.

Keywords: Microhardness, internal friction, shear modulus, Monocrystalline

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Authors: Redouane Krini, Lutz Nuhn, Hicham El Mard Cheol Woo Ha, Yoondeok Han, Kwang-Sup Lee, Dong-Yol Yang, Jinsoo Joo, Rudolf Zentel

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To use Quantum Dots (QDs) in the two photon initiated polymerization technique (TPIP) for 3D patternings, QDs were modified on the surface with photosensitive end groups which are able to undergo a photopolymerization. We were able to fabricate fluorescent 3D lattice structures using photopatternable QDs by TPIP for photonic devices such as photonic crystals and metamaterials. The QDs in different diameter have different emission colors and through mixing of RGB QDs white light fluorescent from the polymeric structures has been created. Metamaterials are capable for unique interaction with the electrical and magnetic components of the electromagnetic radiation and for manipulating light it is crucial to have a negative refractive index. In combination with QDs via TPIP technique polymeric structures can be designed with properties which cannot be found in nature. This makes these artificial materials gaining a huge importance for real-life applications in photonic and optoelectronic. Understanding of interactions between nanoparticles and biological systems is of a huge interest in the biomedical research field. We developed a synthetic strategy of polymer functionalized nanoparticles for biomedical studies to obtain hybrid systems of QDs and copolymers with a strong binding network in an inner shell and which can be modified in the end through their poly(ethylene glycol) functionalized outer shell. These hybrid systems can be used as models for investigation of cell penetration and drug delivery by using measurements combination between CryoTEM and fluorescence studies.

Keywords: biomedical study models, lithography, photo induced polymerization, quantum dots

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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: Rama Bhargava, Surabhi Nishad

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The infusion of nanofluids has dramatically enhanced the heat-carrying capacity of the fluids, applicable to many engineering and medical process where the temperature below freezing is required. Cryosurgery is an efficient therapy for the treatment of cancer, but sometimes the excessive cooling may harm the nearby healthy cells. Efforts are therefore done to develop a model which can cause to generate the low temperature as required. In the present study, a mathematical model is developed based on the bioheat transfer equation to simulate the heat transfer from the probe on a tumor (with irregular domain) using the hybrid technique consisting of element free Galerkin method with αα-family of approximation. The probe is loaded will nano-particles. The effects of different nanoparticles, namely Al₂O₃, Fe₃O₄, Au on the heat-producing rate, is obtained. It is observed that the temperature can be brought to (60°C)-(-30°C) at a faster freezing rate on the infusion of different nanoparticles. Besides increasing the freezing rate, the volume of the nanoparticle can also control the size and growth of ice crystals formed during the freezing process. The study is also made to find the time required to achieve the desired temperature. The problem is further extended for multi tumors of different shapes and sizes. The irregular shape of the frozen domain and the direction of ice growth are very sensitive issues, posing a challenge for simulation. The Meshfree method has been one of the accurate methods in such problems as a domain is naturally irregular. The discretization is done using the nodes only. MLS approximation is taken in order to generate the shape functions. Sufficiently accurate results are obtained.

Keywords: cryosurgery, EFGM, hybrid, nanoparticles

Procedia PDF Downloads 100

Authors: F. Z. Abir, M. Mesnaoui, Y. Abouliatim, L. Nibou, Y. El Hafiane, A. Smith

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The cement industry has been taking significant steps for years to reduce its carbon footprint by opting for an eco-friendly alternative such as Calcium Sulfoaluminate Cements (CSA). These binders, compared to Ordinary Portland Cements (OPC), have two advantages: reduction of the CO2 emissions and energy-saving because the sintering temperature of CSA cements is between 1250 and 1350 °C, which means 100 to 200 °C less than OPC. The aim of this work is to study the impurities effect, such as iron oxide, on the formation of the ye'elimite phase, which represents the main phase of Calcium Sulfoaluminate Cements and the consequence on its hydration. Several elaborations and characterization techniques were used to study the structure and microstructure of ye'elimite, such as X-ray diffraction (XRD), Scanning Electron Microscopy (SEM), thermal analysis, specific surface area measurement, and electrical conductivity of diluted solutions. This study details the protocol for the solid-state synthesis of ye'elimite containing increasing amounts of iron (general formula: Ca4Al(6-2x)Fe2xSO16 with x = 0.00 to 1.13). Ye'elimite is formed by solid-state reactions between Al2O3, CaO and CaSO4 and the maximum ye'elimite content is reached at a sintering temperature of 1300 °C. The presence of iron promotes the formation of cubic ye'elimite at the expense of the orthorhombic phase. The total incorporation of iron in ye'elimite structure is possible when x < 0.12. Beyond this content, the ferritic phase (CaO)2(Al2O3,Fe2O3) appears as a minor phase and develops two different morphologies during cooling: dendritic crystals and melt morphology. The formation of the ferrous liquid phase affects the evolution of grain size of the ye’elimite and calcium aluminates.

Keywords: calcium sulfoaluminate cement, ferritic phase, sintering, solid-state synthesis, ye’elimite

Procedia PDF Downloads 158