Search results for: Al2O3/Si quantum well

Authors: Pranav Gunhal., Krish Jhurani

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This study tackles the significant computational challenge of predicting excited state dynamics in organic photovoltaic (OPV) materials—a pivotal factor in the performance of solar energy solutions. Time-dependent density functional theory (TDDFT), though effective, is computationally prohibitive for larger and more complex molecules. As a solution, the research explores the application of transformer neural networks, a type of artificial intelligence (AI) model known for its superior performance in natural language processing, to predict excited state dynamics in OPV materials. The methodology involves a two-fold process. First, the transformer model is trained on an extensive dataset comprising over 10,000 TDDFT calculations of excited state dynamics from a diverse set of OPV materials. Each training example includes a molecular structure and the corresponding TDDFT-calculated excited state lifetimes and key electronic transitions. Second, the trained model is tested on a separate set of molecules, and its predictions are rigorously compared to independent TDDFT calculations. The results indicate a remarkable degree of predictive accuracy. Specifically, for a test set of 1,000 OPV materials, the transformer model predicted excited state lifetimes with a mean absolute error of 0.15 picoseconds, a negligible deviation from TDDFT-calculated values. The model also correctly identified key electronic transitions contributing to the excited state dynamics in 92% of the test cases, signifying a substantial concordance with the results obtained via conventional quantum chemistry calculations. The practical integration of the transformer model with existing quantum chemistry software was also realized, demonstrating its potential as a powerful tool in the arsenal of materials scientists and chemists. The implementation of this AI model is estimated to reduce the computational cost of predicting excited state dynamics by two orders of magnitude compared to conventional TDDFT calculations. The successful utilization of transformer neural networks to accurately predict excited state dynamics provides an efficient computational pathway for the accelerated discovery and design of new OPV materials, potentially catalyzing advancements in the realm of sustainable energy solutions.

Keywords: transformer neural networks, organic photovoltaic materials, excited state dynamics, time-dependent density functional theory, predictive modeling

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Authors: Debanjan Dey, Tamal Banerjee, Kaustubha Mohanty

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Global scalar properties are calculated based on higher occupied molecular orbital (HOMO) and lower unoccupied molecular orbital (LUMO) energy to study the interaction between ionic liquids with Bituminous and Anthracite coal using density function theory (DFT) method. B3LYP/6-31G* calculation predicts HOMO-LUMO energy gap, electronegativity, global hardness, global softness, chemical potential and global softness for individual compounds with their clusters. HOMO-LUMO interaction, electron delocalization, electron donating and accepting is the main source of attraction between individual compounds with their complexes. Cation used in this study: 1-butyl-1-methylpyrrolidinium [BMPYR], 1-methyl -3-propylimmidazolium [MPIM], Tributylmethylammonium [TMA] and Tributylmethylphosphonium [MTBP] with the combination of anion: bis(trifluromethylsulfonyl)imide [Tf2N], methyl carbonate [CH3CO3], dicyanamide [N(CN)2] and methylsulfate [MESO4]. Basically three-tier approach comprising HOMO/LUMO energy, Scalar quantity and infinite dilution activity coefficient (IDAC) by sigma profile generation with COSMO-RS (Conductor like screening model for real solvent) model was chosen for simultaneous interaction. [BMPYR]CH3CO3] (1-butyl-1-methylpyrrolidinium methyl carbonate) and [MPIM][CH3CO3] (1-methyl -3-propylimmidazolium methyl carbonate ) are the best effective ILs on the basis of HOMO-LUMO band gap for Anthracite and Bituminous coal respectively and the corresponding band gap is 0.10137 hartree for Anthracite coal and 0.12485 hartree for Bituminous coal. Further ionic liquids are screened quantitatively with all the scalar parameters and got the same result based on CH-π interaction which is found for HOMO-LUMO gap. To check our findings IDAC were predicted using quantum chemical based COSMO-RS methodology which gave the same trend as observed our scalar quantity calculation. Thereafter a qualitative measurement is doing by sigma profile analysis which gives complementary behavior between IL and coal that means highly miscible with each other.

Keywords: coal-ionic liquids cluster, COSMO-RS, DFT method, HOMO-LUMO interaction

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Authors: A. S. Obaid, K. H. T. Hassan, A. M. Asij, B. M. Salih, M. Bououdina

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Cadmium Oxide (CdO) thin films have been prepared by vacuum evaporation method on Si (111) substrate at room temperature using CdCl2 as a source of Cd. Detailed structural properties of the films are presented using XRD and SEM. The films was pure polycrystalline CdO phase with high crystallinity. The lattice constant average crystallite size of the nanocrystalline CdO thin films were calculated. SEM image confirms the formation nanostructure. Energy dispersive X-ray analysis spectra of CdO thin films shows the presence of Cd and O peaks only, no additional peaks attributed to impurities or contamination are observed.

Keywords: nanostructured CdO, solid-vapor deposition, quantum size effect, cadmium oxide

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Authors: Gayathri Devi V, Aravamudan Kannan, Amit Sircar

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In the inner fuel cycle system of a nuclear fusion reactor, the Hydrogen Isotopes Removal System (HIRS) plays a pivoted role. It enables the effective extraction of the hydrogen isotopes from the breeder purge gas which helps to maintain the tritium breeding ratio and sustain the fusion reaction. One of the components of HIRS, Cryogenic Molecular Sieve Bed (CMSB) columns with zeolites adsorbents are considered for the physisorption of hydrogen isotopes at 1 bar and 77 K. Even though zeolites have good thermal stability and reduced activation properties making them ideal for use in nuclear reactor applications, their modest capacity for hydrogen isotopes adsorption is a cause of concern. In order to enhance the adsorbent capacity in an informed manner, it is helpful to understand the adsorption phenomena at the quantum electronic structure level. Physicochemical modifications of the adsorbent material enhances the adsorption capacity through the incorporation of active sites. This may be accomplished through the incorporation of suitable metal ions in the zeolite framework. In this work, molecular hydrogen isotopes adsorption on the active sites of functionalized zeolites are investigated in detail using Density Functional Theory (DFT) study. This involves the utilization of hybrid Generalized Gradient Approximation (GGA) with dispersion correction to account for the exchange and correlation functional of DFT. The electronic energies, adsorption enthalpy, adsorption free energy, Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO) energies are computed on the stable 8T zeolite clusters as well as the periodic structure functionalized with different active sites. The characteristics of the dihydrogen bond with the active metal sites and the isotopic effects are also studied in detail. Validation studies with DFT will also be presented for adsorption of hydrogen on metal ion functionalized zeolites. The ab-inito screening analysis gave insights regarding the mechanism of hydrogen interaction with the zeolites under study and also the effect of the metal ion on adsorption. This detailed study provides guidelines for selection of the appropriate metal ions that may be incorporated in the zeolites framework for effective adsorption of hydrogen isotopes in the HIRS.

Keywords: adsorption enthalpy, functionalized zeolites, hydrogen isotopes, nuclear fusion, physisorption

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Authors: Snowie Jane Galgo, Victor Asio

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Geochemical composition of soils provides vital information about their origin and development. Highly weathered soils are widespread in the islands of Leyte and Samar but limited data have been published in terms of their nature, characteristics and nutrient status. This study evaluated the total elemental composition, properties and nutrient status of eight (8) deep and highly weathered soils in various parts of Leyte and Samar. Sampling was done down to 3 to 4 meters deep. Total amounts of Al₂O₃, As₂O₃, CaO, CdO, Cr₂O₃, CuO, Fe₂O₃, K₂O, MgO, MnO, Na₂O, NiO, P₂O₅, PbO, SO₃, SiO₂, TiO₂, ZnO and ZrO₂ were analyzed using an X-ray analytical microscope for eight soil profiles. Most of the deep and highly weathered soils have probably developed from homogenous parent materials based on the regular distribution with depth of TiO₂ and ZrO₂. Two of the soils indicated high variability with depth of TiO₂ and ZrO₂ suggesting that these soils developed from heterogeneous parent material. Most soils have K₂O and CaO values below those of MgO and Na₂O. This suggests more losses of K₂O and CaO have occurred since they are more mobile in the weathering environment. Most of the soils contain low amounts of other elements such as CuO, ZnO, PbO, NiO, CrO and SO₂. Basic elements such as K₂O and CaO are more mobile in the weathering environment than MgO and Na₂O resulting in higher losses of the former than the latter. Other elements also show small amounts in all soil profile. Thus, this study is very useful for sustainable crop production and environmental conservation in the study area specifically for highly weathered soils which are widespread in the Philippines.

Keywords: depth function, geochemical composition, highly weathered soils, total elemental composition

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Authors: Edwin Oviedo, Carlos Linares, Philippe Ayrault, Sylvette Brunet

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Nowadays, light conventional crude oils are going down. Therefore, the exploitation of heavy crude oils has been increasing. Hence, a major quantity of refractory sulfur compounds such as dibenzothiophene (DBT) should be removed. Many efforts have been carried out to modify hydrotreatment typical supports in order to increase hydrodesulfurization (HDS) reactions. The present work shows the synthesis of tertiaries MgFeAl(0.16), MgFeAl(0.32), CoFeAl, ZnFeAl hydrotalcites, as supports of CoMo based catalysts, where 0.16 and 0.32 are the Fe3+/Al3+ molar ratio. Solids were characterized by different techniques (XRD, CO2-TPD, H2-TPR, FT-IR, BET, Chemical Analysis and HRTEM) and tested in the DBT HDS reaction. The reactions conditions were: Temp=325°C, P=40 Bar, H2/feed=475. Results show that the catalysts CoMo/MgFeAl(0.16) and CoMo/MgFeAl(0.32), which were the most basics, reduced the sulfur content from 500ppm to less than 1 ppm, increasing the cyclohexylbenzene content, i.e. presented a higher selective toward the HYD pathway than reference catalyst CoMo/γ- Al2O3. This is suitable for improving the fuel quality due to the increase of the cetane number. These catalysts were also more active to the HDS reaction increasing the direct desulfurization (DDS) way and presented a good stability. It is advantageous when the gas oil centane number should be improved. Cobalt, iron or zinc species inside support could avoid the Co and Mo dispersion or form spinel species which could be less active to hydrodesulfuration reactions, while hydrotalcites containing Mg increases the HDS activity probably due to improved Co/Mo ratio.

Keywords: catalyst, cetane number, dibenzothiophene, diesel, hydrodesulfurization, hydrotreatment, MoS2

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Authors: Abdul Murad Zainal Abidin, Tuan Suhaimi Salleh, Siti Nor Azila Khalid, Noryati Mustapa

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Quarry dust is a quarry end product from rock crushing processes, which is a concentrated material used as an alternative to fine aggregates for concreting purposes. In quarrying activities, the rocks are crushed into aggregates of varying sizes, from 75mm until less than 4.5 mm, the size of which is categorized as quarry dust. The quarry dust is usually considered as waste and not utilized as a recycled aggregate product. The dumping of the quarry dust at the quarry plant poses the risk of environmental pollution and health hazard. Therefore, the research is an attempt to identify the potential of quarry dust as an alternative building material that would reduce the materials and construction costs, as well as contribute effort in mitigating depletion of natural resources. The objectives are to conduct material characterization and evaluate the properties of fresh and hardened engineering brick with quarry dust mix proportion. The microstructures of quarry dust and the bricks were investigated using scanning electron microscopy (SEM), and the results suggest that the shape and surface texture of quarry dust is a combination of hard and angular formation. The chemical composition of the quarry dust was also evaluated using X-ray fluorescence (XRF) and compared against sand and concrete. The quarry dust was found to have a higher presence of alumina (Al₂O₃), indicating the possibility of an early strength effect for brick. They are utilizing quarry dust waste as replacement material has the potential of conserving non-renewable resources as well as providing a viable alternative to disposal of current quarry waste.

Keywords: building materials, cement replacement, quarry microstructure, quarry product, sustainable materials

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Authors: Tokuei Sako

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Light-induced ultrafast charge transfer in low-dimensional nanostructure has been studied by a model of a few electrons confined in a 1D electrostatic potential coupled to electrodes at both ends and subjected to an ultrashort pulsed laser field. The time-propagation of the one- and two-electron wave packets has been calculated by integrating the time-dependent Schrödinger equation by the symplectic integrator method with uniform Fourier grid. The temporal behavior of the resultant light-induced current in the studied systems has been discussed with respect to the central frequency and pulse width of the applied laser fields.

Keywords: pulsed laser field, nanowire, wave packet, quantum dots, conductivity

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Authors: Esmat Mohammadinasab, Mostafa Sadeghi

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In this study are computed some thermodynamic properties such as entropy and specific heat capacity, enthalpy, entropy and gibbs free energy in 10 type different Aminoacids using Gaussian software with DFT method and 6-311G basis set. Then some topological indices such as Wiener, shultz are calculated for mentioned molecules. Finaly is showed relationship between thermodynamic peoperties and above topological indices and with different curves is represented that there is a good correlation between some of the quantum properties with topological indices of them. The instructive example is directed to the design of the structure-property model for predicting the thermodynamic properties of the amino acids which are discussed here.

Keywords: amino acids, DFT Method, molecular descriptor, thermodynamic properties

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Authors: A. Dehghani, S. Shirin

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We propose in this article a new configuration of quantum states, |α, β> := |α>×|β>. Which are composed of vector products of two different copies of spin coherent states, |α> and |β>. Some mathematical as well as physical properties of such states are discussed. For instance, it has been shown that the cross products of two coherent vectors remain coherent again. They admit a resolution of the identity through positive definite measures on the complex plane. They represent packets similar to the true coherent states, in other words we would not expect to take spin squeezing in any of the field quadratures Lˆx, Lˆy and Lˆz. Depending on the particular choice of parameters in the above scenarios, they can be converted into the so-called Dicke states which minimize the uncertainty relations of each pair of the angular momentum components.

Keywords: vector (Cross-)products, minimum uncertainty, angular momentum, measurement, Dicke states

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Authors: Andrei Tiberiu Cucuruz, Ecaterina Andronescu, Cristina Daniela Ghitulica, Andreia Cucuruz

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In modern dentistry, the application of resin-based composites continues to increase and in the majority of countries has completely replaced mercury amalgams. Alumina (Al2O3) is a representative bioinert ceramic with a variety of applications in industry as well as in medicine. Alumina has the potential to improve electrical resistivity and thermal conductivity of polymers. The application of poly(methacrylic acid) (PMAA) in medicine was poorly investigated in the past but can lead to good results by the incorporation of alumina particles that can bring bioinertness to the composite. However, because of the differences related to chemical bonding of these materials, the interaction is very weak at the interface leading to no significant values in practical situations. The aim of this work was to modify the structure of alumina with silane coupling agents and to study the influence of silanization on the physicomechanical properties of the resulting composite materials. Two silanes were used in this study: 3-aminopropyl-trimethoxysilane (APTMS) and dichlorodimethylsilane (DCDMS). Both silanes proved to have a significant effect on the overall performance of composites by establishing bonds with the polymer matrix and the filler. All these improvements in dental adhesive systems made for bonding resin composites to tooth structure have enhanced the clinical application of polymeric restorative materials to the position that they are now considered the material of choice for esthetic restoration.

Keywords: alumina, compressive strength, dental materials, silane coupling agents, poly(methacrylic acid)

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Authors: Igor P. Maximkin, Arkady A. Yukhimchuk, Victor V. Baluev, Igor L. Malkov, Rafael K. Musyaev, Damir T. Sitdikov, Alexey V. Buchirin, Vasily V. Tikhonov

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Minimization of tritium diffusion leakage when developing devices handling tritium-containing media is key problems whose solution will at least allow essential enhancement of radiation safety and minimization of diffusion losses of expensive tritium. One of the ways to solve this problem is to use Al₂O₃ high-strength non-porous ceramics as a structural material of the bed body. This alumina ceramics offers high strength characteristics, but its main advantages are low hydrogen permeability (as against the used structural material) and high dielectric properties. The latter enables direct induction heating of an hydride-forming metal without essential heating of the pressure and containment vessel. The use of alumina ceramics and induction heating allows: - essential reduction of tritium extraction time; - several orders reduction of tritium diffusion leakage; - more complete extraction of tritium from metal hydrides due to its higher heating up to melting in the event of final disposal of the device. The paper presents computational and experimental results for the tritium bed designed to absorb 6 liters of tritium. Titanium was used as hydrogen isotope sorbent. Results of hydrogen realize kinetic from hydride-forming metal, strength and cyclic service life tests are reported. Recommendations are also provided for the practical use of the given bed type.

Keywords: aluminum oxide ceramic, hydrogen pressure, hydrogen isotope storage, titanium hydride

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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

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Authors: Houda Jalali, Hassan Abbassi

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In this numerical work, natural convection and entropy generation of Al₂O₃–water nanofluid in square cavity have been studied. A two-dimensional steady laminar natural convection in a differentially heated square cavity of length L, filled with a nanofluid is investigated numerically. The horizontal walls are considered adiabatic. Vertical walls corresponding to x=0 and x=L are respectively maintained at hot temperature, T_h and cold temperature, T_c. The resolution is performed by the CFD code "FLUENT" in combination with GAMBIT as mesh generator. These simulations are performed by maintaining the Rayleigh numbers varied as 10³ ≤ Ra ≤ 10⁶, while the solid volume fraction varied from 1% to 5%, the particle size is fixed at dp=33 nm and a range of the temperature from 20 to 70 °C. We used models of thermophysical nanofluids properties based on experimental measurements for studying the effect of adding solid particle into water in natural convection heat transfer and entropy generation of nanofluid. Such as models of thermal conductivity and dynamic viscosity which are dependent on solid volume fraction, particle size and temperature. The average Nusselt number is calculated at the hot wall of the cavity in a different solid volume fraction. The most important results is that at low temperatures (less than 40 °C), the addition of nanosolids Al₂O₃ into water leads to a decrease in heat transfer and entropy generation instead of the expected increase, whereas at high temperature, heat transfer and entropy generation increase with the addition of nanosolids. This behavior is due to the contradictory effects of viscosity and thermal conductivity of the nanofluid. These effects are discussed in this work.

Keywords: entropy generation, heat transfer, nanofluid, natural convection

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Authors: Jianjun Wu, Fanhui Guo, Yixin Zhang

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In this study, gasification-coke were produced by blending the middlings (MC), and coking coal (CC) and a large proportion of long flame coal (Shenfu coal, SC), the effects of blending ratio were investigated. Mineral evolution and crystalline order obtained by XRD methods were reproduced within reasonable accuracy. Structure characteristics of partially gasification-coke such as surface area and porosity were determined using the N₂ adsorption and mercury porosimetry. Experimental data of gasification-coke was dominated by the TGA results provided trend, reactivity differences between gasification-cokes are discussed in terms of structure characteristic, crystallinity, and alkali index (AI). The first-order reaction equation was suitable for the gasification reaction kinetics of CO₂ atmosphere which was represented by the volumetric reaction model with linear correlation coefficient above 0.985. The differences in the microporous structure of gasification-coke and catalysis caused by the minerals in parent coals were supposed to be the main factors which affect its reactivity. The addition of MC made the samples enriched with a large amount of ash causing a higher surface area and a lower crystalline order to gasification-coke which was beneficial to gasification reaction. The higher SiO₂ and Al₂O₃ contents, causing a decreasing AI value and increasing activation energy, which reduced the gasification reaction activity. It was found that the increasing amount of MC got a better performance on the coke gasification reactivity by blending > 30% SC with this coking process.

Keywords: low-rank coal, middlings, structure characteristic, mineral evolution, alkali index, gasification-coke, gasification kinetics

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Authors: Zita I. Šereš, Ljubica P. Dokić, Dragana M. Šoronja Simović, Cecilia Hodur, Zsuzsanna Laszlo, Ivana Nikolić, Nikola Maravić

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In this work the concentration of steep-water from corn starch industry is monitored using ultrafiltration membrane. The aim was to examine the conditions of ultrafiltration of steep-water by applying the membrane of 2.5nm. The parameters that vary during the course of ultrafiltration, were the transmembrane pressure, flow rate, while the permeate flux and the dry matter content of permeate and retentive were the dependent parameter constantly monitored during the process. Experiments of ultrafiltration are conducted on the samples of steep-water, which were obtained from the starch wet milling plant Jabuka, Pancevo. The procedure of ultrafiltration on a single-channel 250mm length, with inner diameter of 6.8mm and outer diameter of 10mm membrane were carried on. The membrane is made of a-Al2O3 with TiO2 layer obtained from GEA (Germany). The experiments are carried out at a flow rate ranging from 100 to 200lh-1 and transmembrane pressure of 1-3 bars. During the experiments of steep-water ultrafiltration, the change of permeate flux, dry matter content of permeate and retentive, as well as the absorbance changes of the permeate and retentive were monitored. The experimental results showed that the maximum flux reaches about 40lm-2h-1. For responses obtained after experiments, a polynomial model of the second degree is established to evaluate and quantify the influence of the variables. The quadratic equitation fits with the experimental values, where the coefficient of determination for flux is 0.96. The dry matter content of the retentive is increased for about 6%, while the dry matter content of permeate was reduced for about 35-40%, respectively. During steep-water ultrafiltration in permeate stays 40% less dry matter compared to the feed.

Keywords: ultrafiltration, steep-water, starch industry, ceramic membrane

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Authors: Mballa Abanda Luc Aurelien Serge, Henda Gnakate Biba, Kuate Guemo Romaric, Akono Rufine Nicole, Zabotom Yaya Fadel Biba, Petfiang Sidonie, Bella Suzane Jenifer

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The main hypotheses proposed around the definition of the syllable and of music, of the common origin of music and language, should lead the reader to reflect on the cross-cutting questions raised by the debate on the notion of universals in linguistics and musicology. These are objects of controversy, and there lies its interest: the debate raises questions that are at the heart of theories on language. It is an inventive, original, and innovative research thesis. A contribution to the theoretical, musicological, ethno musicological, and linguistic conceptualization of languages, giving rise to the practice of interlocution between the social and cognitive sciences, the activities of artistic creation, and the question of modeling in the human sciences: mathematics, computer science, translation automation, and artificial intelligence. When you apply this theory to any text of a folksong of a world-tone language, you do not only piece together the exact melody, rhythm, and harmonies of that song as if you knew it in advance but also the exact speaking of this language. The author believes that the issue of the disappearance of tonal languages and their preservation has been structurally resolved, as well as one of the greatest cultural equations related to the composition and creation of tonal, polytonal, and random music. The experimentation confirming the theorization, I designed a semi-digital, semi-analog application that translates the tonal languages of Africa (about 2,100 languages) into blues, jazz, world music, polyphonic music, tonal and anatonal music, and deterministic and random music). To test this application, I use music reading and writing software that allows me to collect the data extracted from my mother tongue, which is already modeled in the musical staves saved in the ethnographic (semiotic) dictionary for automatic translation ( volume 2 of the book). The translation is done (from writing to writing, from writing to speech, and from writing to music). Mode of operation: you type a text on your computer, a structured song (chorus-verse), and you command the machine a melody of blues, jazz, and world music or variety, etc. The software runs, giving you the option to choose harmonies, and then you select your melody.

Keywords: language, music, sciences, quantum entenglement

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Authors: Mohamed Abd Esselem Dems, Souhila Laib, Nadjia Latelli, Nadia Ouddai

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In this work, we have developed QSAR model for Relative Binding Affinity (RBA) of a large diverse set of estradiol among these derivatives, the organometallic derivatives. By dividing the dataset into a training set of 24 compounds and a test set of 6 compounds. The DFT method was used to calculate quantum chemical descriptors and physicochemical descriptors (MR and MLOGP) were performed using E-Dragon. All the validations indicated that the QSAR model built was robust and satisfactory (R2 = 90.12, Q2LOO = 86.61, RMSE = 0.272, F = 60.6473, Q2ext =86.07). We have therefore apply this model to predict the RBA, for two isomers β and α wherein Mn(CO)3 complex with the aromatic ring of estradiol, and the two isomers show little appreciation for the estrogenic receptor (RBAβ = 1.812 and RBAα = 1.741).

Keywords: DFT, estradiol, haptotropic rearrangement, QSAR, relative binding affinity

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Authors: Arturo Reyes Roman, Daniza Castillo Godoy, Francisca Balarezo Olivares, Francisco Arriagada Castro, Miguel Maulen Tapia

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Mining waste–based geopolymers are a sustainable alternative to conventional cement materials due to their contribution to the valorization of mining wastes as well as to the new construction materials with reduced fingerprints. The objective of this study was to determine the potential of leaching gravel (LG) from hydrometallurgical copper processing to be used as a raw material in the manufacture of geopolymer. NaOH, Na2SiO3 (modulus 1.5), and LG were mixed and then wetted with an appropriate amount of tap water, then stirred until a homogenous paste was obtained. A liquid/solid ratio of 0.3 was used for preparing mixtures. The paste was then cast in cubic moulds of 50 mm for the determination of compressive strengths. The samples were left to dry for 24h at room temperature, then unmoulded before analysis after 28 days of curing time. The compressive test was conducted in a compression machine (15/300 kN). According to the laser diffraction spectroscopy (LDS) analysis, 90% of LG particles were below 500 μm. The X-ray diffraction (XRD) analysis identified crystalline phases of albite (30 %), Quartz (16%), Anorthite (16 %), and Phillipsite (14%). The X-ray fluorescence (XRF) determinations showed mainly 55% of SiO2, 13 % of Al2O3, and 9% of CaO. ICP (OES) concentrations of Fe, Ca, Cu, Al, As, V, Zn, Mo, and Ni were 49.545; 24.735; 6.172; 14.152, 239,5; 129,6; 41,1;15,1, and 13,1 mg kg-1, respectively. The geopolymer samples showed resistance ranging between 2 and 10 MPa. In comparison with the raw material composition, the amorphous percentage of materials in the geopolymer was 35 %, whereas the crystalline percentage of main mineral phases decreased. Further studies are needed to find the optimal combinations of materials to produce a more resistant and environmentally safe geopolymer. Particularly are necessary compressive resistance higher than 15 MPa are necessary to be used as construction unit such as bricks.

Keywords: mining waste, geopolymer, construction material, alkaline activation

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Authors: Kai-Wei Huang, Yi-Feng Lin

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The purpose of this study is to have chemical resistance, high heat resistance and mechanical strength of ceramic hollow fiber membrane into a membrane contactor, and the combustion process is applied (Post-combustion capture) of the carbon dioxide absorption device. In this paper, we would investigate the effect of the ceramic membrane hydrophobicity to the flux of the carbon dioxide adsorption. To improve the applicability of the ceramic film. We use the dry-wet spinning method with the high temperature sintering process for preparing a ceramic hollow fiber membranes to increase the filling density per unit volume of the membrane. The PESf/Al2O3 ratio of 1:5 was prepared ceramic hollow fibers membrane precursors and investigate the relationship of the different sintering temperature to the membrane pore size and porosity. It can be found that the membrane via the sintering temperature of 1400 °C prepared with the highest porosity of 70%, while the membrane via the sintering temperature of 1600 °C prepared although has a minimum porosity of about 54%, but also has the smallest average pore size of about 0.2 μm. The hydrophilic ceramic hollow fiber membranes which after high-temperature sintering were changed into hydrophobic successfully via the 0.02M FAS modifier. The hydrophobic ceramic hollow fiber membranes with different sintering temperature, the membrane which was prepared via 1400 °C sintering has the highest carbon dioxide adsorption about 4.2 × 10-4 (mole/m2s). The membrane prepared via 1500 °C sintering has the carbon dioxide adsorption about 3.8 × 10-3 (mole/m2s),and the membrane prepared via 1600 °C sintering has the lowest carbon dioxide adsorption about 2.68 × 10-3 (mole/m2s).All of them have reusability and in long time operation, the membrane which was prepared via 1600 °C sintering has the smallest pores and also could operate for three days. After the test, the 1600 °C sintering ceramic hollow fiber membrane was most suitable for the factory.

Keywords: carbon dioxide capture, membrane contactor, ceramic membrane, ceramic hollow fiber membrane

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Authors: Waroton Paisuwan, Mongkol Sukwattanasinitt, Mamoru Tobisu, Anawat Ajavakom

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Novel dihydroquinoline derivatives (DHP and DHP-OH) were synthesized in one pot via a tandem trimerization-cyclization of methylpropiolate. DHP and DHP-OH possess strong blue fluorescence with high quantum efficiencies over 0.70 in aqueous media. DHP-OH displays a remarkable fluorescence quenching selectively to the presence of Au3+ through the oxidation of dihydropyridine to pyridinium ion as confirmed by NMR and HRMS. DHP-OH was used to demonstrate the quantitative analysis of Au3+ in water samples with the limit of detection of 33 ppb and excellent recovery (>95%). This fluorescent probe was also applied for the determination of Au3+ residue in the gold nanoparticle solution and a paper-based sensing strip for the on-site detection of Au3+.

Keywords: Gold(III) ion detection, Fluorescent sensor, Fluorescence quenching, Dihydropyridine, Gold nanoparticles (AuNPs)

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Authors: Krasimir I. Ivanov, Elitsa N. Kolentsova, Dimitar Y. Dimitrov, Georgi V. Avdeev, Tatyana T. Tabakova

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In recent research copper and manganese systems were found to be the most active in CO and organic compounds oxidation among the base catalysts. The mixed copper manganese oxide has been widely studied in oxidation reactions because of their higher activity at low temperatures in comparison with single oxide catalysts. The results showed that the formation of spinel CuxMn3−xO4 in the oxidized catalyst is responsible for the activity even at room temperature. That is why most of the investigations are focused on the hopcalite catalyst (CuMn2O4) as the best copper-manganese catalyst. Now it’s known that this is true only for CO oxidation, but not for mixture of CO and VOCs. The purpose of this study is to investigate the alumina supported copper-manganese catalysts with different Cu/Mn molar ratio in terms of oxidation of CO, methanol and dimethyl ether. The catalysts were prepared by impregnation of γ-Al2O3 with copper and manganese nitrates and the catalytic activity measurements were carried out in continuous flow equipment with a four-channel isothermal stainless steel reactor. Gas mixtures on the input and output of the reactor were analyzed with a gas chromatograph, equipped with FID and TCD detectors. The texture characteristics were determined by low-temperature (- 196 oС) nitrogen adsorption in a Quantachrome Instruments NOVA 1200e (USA) specific surface area&pore analyzer. Thermal, XRD and TPR analyses were performed. It was established that the active component of the mixed Cu-Mn/γ–alumina catalysts strongly depends on the Cu/Mn molar ratio. Highly active alumina supported Cu-Mn catalysts for CO, methanol and DME oxidation were synthesized. While the hopcalite is the best catalyst for CO oxidation, the best compromise for simultaneous oxidation of all components is the catalyst with Cu/Mn molar ratio 1:5.

Keywords: supported copper-manganese catalysts, CO, VOCs oxidation, combustion of exhaust gases

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Authors: M. Sikoń, E. Bidzińska

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An attempt to apply EPR (Electron Paramagnetic Resonance) spectroscopy to experimental analysis of the mechanical state of the loaded material is considered in this work. Theory concerns the participation of electrons in transfer of mechanical action. The model of measurement is shown by applying classical mechanics and quantum mechanics. Theoretical analysis is verified using EPR spectroscopy twice, once for the free spacemen and once for the mechanical loaded spacemen. Positive results in the form of different spectra for free and loaded materials are used to describe the mechanical state in continuum based on statistical mechanics. Perturbation of the optical electrons in the field of the mechanical interactions inspires us to propose new optical properties of the materials with mechanical stresses.

Keywords: Cosserat medium, EPR spectroscopy, optical active electrons, optical activity

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Authors: Josef Brychta, Jiri Kratochvil, Marek Pagac

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The group of progressive cutting materials can include non-traditional, emerging and less-used materials that can be an efficient use of cutting their lead to a quantum leap in the field of machining. This is essentially a “superhard” materials (STM) based on polycrystalline diamond (PCD) and polycrystalline cubic boron nitride (PCBN) cutting performance ceramics and development is constantly "perfecting" fine coated cemented carbides. The latter cutting materials are broken down by two parameters, toughness and hardness. A variation of alloying elements is always possible to improve only one of each parameter. Reducing the size of the core on the other hand doing achieves "contradictory" properties, namely to increase both hardness and toughness.

Keywords: grained cutting materials difficult to machine materials, optimum utilization, mechanic, manufacturing

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Authors: M. I. Nicolas, J. C. Cruz, Ysmael Verde, A.Yeladaqui-Tello

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The manufacture of Portland cement has revolutionized the construction industry since the nineteenth century; however, the high cost and large amount of energy required on its manufacturing encouraged, from the seventies, the search of alternative materials to replace it partially or completely. Among the materials studied to replace the cement are the ashes. In the city of Chetumal, south of the Yucatan Peninsula in Mexico, there are no natural sources of pozzolanic ash. In the present study, the cementitious properties of artificial ash resulting from the combustion of waste pine wood were analyzed. The ash obtained was sieved through the screen and No.200 a fraction was analyzed using the technique of X-ray diffraction; with the aim of identifying the crystalline phases and particle sizes of pozzolanic material by the Debye-Scherrer equation. From the characterization of materials, mixtures for a concrete of f'c = 250 kg / cm2 were designed with the method ACI 211.1; for the pattern mixture and for partial replacements of Portland cement by 5%, 10% and 12% pine wood ash mixture. Simple resistance to axial compression of specimens prepared with each concrete mixture, at 3, 14 and 28 days of curing was evaluated. Pozzolanic activity was observed in the ash obtained, checking the presence of crystalline silica (SiO2 of 40.24 nm) and alumina (Al2O3 of 35.08 nm). At 28 days of curing, the specimens prepared with a 5% ash, reached a compression resistance 63% higher than design; for specimens with 10% ash, was 45%; and for specimens with 12% ash, only 36%. Compared to Pattern mixture, which after 28 days showed a f'c = 423.13 kg/cm2, the specimens reached only 97%, 86% and 82% of the compression resistance, for mixtures containing 5%, 10% ash and 12% respectively. The pozzolanic activity of pine wood ash influences the compression resistance, which indicates that it can replace up to 12% of Portland cement by ash without compromising its design strength, however, there is a decrease in strength compared to the pattern concrete.

Keywords: concrete, pine wood ash, pozzolanic activity, X-ray

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Authors: Hamidreza Fazlollahi

Abstract:

The Re ́nyi entropy comprises a group of data estimates that sums up the well-known Shannon entropy, acquiring a considerable lot of its properties. It appears as unqualified and restrictive entropy, relative entropy, or common data, and has found numerous applications in information theory. In the Re ́nyi’s argument, the area law of the black hole entropy plays a significant role. However, the total entropy can be modified by some quantum effects, motivated by the randomness of a system. In this note, by employing this modified entropy relation, we have derived corrections to Friedmann equations. Taking this entropy associated with the apparent horizon of the Friedmann-Robertson-Walker Universe and assuming the first law of thermodynamics, dE=T_A (dS)_A+WdV, satisfies the apparent horizon, we have reconsidered expanding Universe. Also, the second thermodynamics law has been examined.

Keywords: Friedmann equations, dark energy, first law of thermodynamics, Reyni entropy

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Authors: Eunae Lee, Oh-Kuen Kwon, Ki-Sub Kim, Jeong Won Kang

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We investigated the dynamic properties of graphene-nanoribbon (GNR) memory encapsulating graphene-nanoflake (GNF) shuttle in the potential to be applicable as a non-volatile random access memory via molecular dynamics simulations. This work explicitly demonstrates that the GNR encapsulating the GNF shuttle can be applied to nonvolatile memory. The potential well was originated by the increase of the attractive vdW energy between the GNRs when the GNF approached the edges of the GNRs. So the bistable positions were located near the edges of the GNRs. Such a nanoelectromechanical non-volatile memory based on graphene is also applicable to the development of switches, sensors, and quantum computing.

Keywords: graphene nanoribbon, graphene nanoflake, shuttle memory, molecular dynamics

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Authors: Guillermo E. Quintero, Edwin G. Perez, Oriel Sanchez, Christian Espinosa-Bustos, Denis Fuentealba, Margarita E. Aliaga

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Bisulfite ion (HSO3-) has been used as a preservative in food, drinks, and medication. However, it is well-known that HSO3- can cause health problems like asthma and allergic reactions in people. Due to the above, the development of analytical methods for detecting this ion has gained great interest. In line with the above, the current use of colorimetric and/or fluorescent probes as a detection technique has acquired great relevance due to their high sensitivity and accuracy. In this context, 2-quinolinone derivatives have been found to possess promising activity as antiviral agents, sensitizers in solar cells, antifungals, antioxidants, and sensors. In particular, 7-(diethylamino)-2-quinolinone derivatives have attracted attention in recent years since their suitable photophysical properties become promising fluorescent probes. In Addition, there is evidence that photophysical properties and reactivity can be affected by the study medium, such as micellar media. Based on the above background, 7-(diethylamino)-2-quinolinone derivatives based chalcone will be able to be incorporated into a cationic micellar environment (Cetyltrimethylammonium bromide, CTAB). Furthermore, the supramolecular control induced by the micellar environment will increase the reactivity of these derivatives towards nucleophilic analytes such as HSO3- (Michael-type addition reaction), leading to the generation of new colorimetric and/or fluorescent probes. In the present study, two derivatives of 7-(diethylamino)-2-quinolinone based chalcone DQD1-2 were synthesized according to the method reported by the literature. These derivatives were structurally characterized by 1H, 13C NMR, and HRMS-ESI. In addition, UV-VIS and fluorescence studies determined absorption bands near 450 nm, emission bands near 600 nm, fluorescence quantum yields near 0.01, and fluorescence lifetimes of 5 ps. In line with the foregoing, these photophysical properties aforementioned were improved in the presence of a cationic micellar medium using CTAB thanks to the formation of adducts presenting association constants of the order of 2,5x105 M-1, increasing the quantum yields to 0.12 and the fluorescence lifetimes corresponding to two lifetimes near to 120 and 400 ps for DQD1 and DQD2. Besides, thanks to the presence of the micellar medium, the reactivity of these derivatives with nucleophilic analytes, such as HSO3-, was increased. This was achieved through kinetic studies, which demonstrated an increase in the bimolecular rate constants in the presence of a micellar medium. Finally, probe DQD1 was chosen as the best sensor since it was assessed to detect HSO3- with excellent results.

Keywords: bisulfite detection, cationic micelle, colorimetric probes, quinolinone derivatives

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Authors: Salah Menouar, Sara Hassoul

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The dynamic of time-dependent three coupled oscillators is studied through an approach based on decoupling of them using the unitary transformation method. From a first unitary transformation, the Hamiltonian of the complicated original system is transformed to an equal but a simple one associated with the three coupled oscillators of which masses are unity. Finally, we diagonalize the matrix representation of the transformed hamiltonian by using a unitary matrix. The diagonalized Hamiltonian is just the same as the Hamiltonian of three simple oscillators. Through these procedures, the coupled oscillatory subsystems are completely decoupled. From this uncouplement, we can develop complete dynamics of the whole system in an easy way by just examining each oscillator independently. Such a development of the mechanical theory can be done regardless of the complication of the parameters' variations.

Keywords: schrödinger equation, hamiltonian, time-dependent three coupled oscillators, unitary transformation

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Authors: Feng Wang, Vladislav Vasilyev

Abstract:

Ferrocene (Fe(C5H5)2, i.e., di-cyclopentadienyle iron (FeCp2) or Fc) is a unique example of ‘wrong but seminal’ in chemistry history. It has significant applications in a number of areas such as homogeneous catalysis, polymer chemistry, molecular sensing, and nonlinear optical materials. However, the ‘molecular carousel’ has been a ‘notoriously difficult example’ and subject to long debate for its conformation and properties. Ferrocene is a dynamic molecule. As a result, understanding of the dynamical properties of ferrocene is very important to understand the conformational properties of Fc. In the present study, molecular dynamic (MD) simulations are performed. In the simulation, we use 5 geometrical parameters to define the overall conformation of Fc and all the rest is a thermal noise. The five parameters are defined as: three parameters d---the distance between two Cp planes, α and δ to define the relative positions of the Cp planes, in which α is the angle of the Cp tilt and δ the angle the two Cp plane rotation like a carousel. Two parameters to position the Fe atom between two Cps, i.e., d1 for Fe-Cp1 and d2 for Fe-Cp2 distances. Our preliminary MD simulation discovered the five parameters behave differently. Distances of Fe to the Cp planes show that they are independent, practically identical without correlation. The relative position of two Cp rings, α, indicates that the two Cp planes are most likely not in a parallel position, rather, they tilt in a small angle α≠ 0°. The mean plane dihedral angle δ ≠ 0°. Moreover, δ is neither 0° nor 36°, indicating under those conditions, Fc is neither in a perfect eclipsed structure nor a perfect staggered structure. The simulations show that when the temperature is above 80K, the conformers are virtually in free rotations, A very interesting result from the MD simulation is the five C-Fe bond distances from the same Cp ring. They are surprisingly not identical but in three groups of 2, 2 and 1. We describe the pentagon formed by five carbon atoms as ‘turtle swimming’ for the motion of the Cp rings of Fc as shown in their dynamical animation video. The Fe- C(1) and Fe-C(2) which are identical as ‘the turtle back legs’, Fe-C(3) and Fe-C(4) which are also identical as turtle front paws’, and Fe-C(5) ---’the turtle head’. Such as ‘turtle swimming’ analog may be able to explain the single substituted derivatives of Fc. Again, the mean Fe-C distance obtained from MD simulation is larger than the quantum mechanically calculated Fe-C distances for eclipsed and staggered Fc, with larger deviation with respect to the eclipsed Fc than the staggered Fc. The same trend is obtained for the five Fe-C-H angles from same Cp ring of Fc. The simulated mean IR spectrum at 7K shows split spectral peaks at approximately 470 cm-1 and 488 cm-1, in excellent agreement with quantum mechanically calculated gas phase IR spectrum for eclipsed Fc. As the temperature increases over 80K, the clearly splitting IR spectrum become a very board single peak. Preliminary MD results will be presented.

Keywords: ferrocene conformation, molecular dynamics simulation, conformer orientation, eclipsed and staggered ferrocene

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