Search results for: Chemical reaction optimization

Authors: Abdelhadi Lotfi, Abdelkader Benyettou

Abstract:

In this work, a training algorithm for probabilistic neural networks (PNN) is presented. The algorithm addresses one of the major drawbacks of PNN, which is the size of the hidden layer in the network. By using a cross-validation training algorithm, the number of hidden neurons is shrunk to a smaller number consisting of the most representative samples of the training set. This is done without affecting the overall architecture of the network. Performance of the network is compared against performance of standard PNN for different databases from the UCI database repository. Results show an important gain in network size and performance.

Keywords: Classification, probabilistic neural networks, network optimization, pattern recognition.

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Authors: Salem El-t. Ashoor, Ibtisam M. Ediab

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Zirconium diamine and triamine complexes can possess biological activities. These complexes were synthesised via the reaction of equimolar quantities of 1,10-phenanthroline {NC₃H₃(C₆H₂)NC₃H₃} (L1) or 4-4-amino phenazone {ONC₆H₅(NH)CH(NH₂} (L2) or diphenyl carbizon {HNNCO(NH)₂(C₆H₅)} (L3) with a Zirconium Salt {ZrOCl₂} in a 1:1 ratio to form complexes [{NC₃H₃(C₆H₂)NC₃H₃}ZrOCl₂}] [ZrOCl₂L₁], [{(O₂NC₆H₄(NH)(NH₂)}ZrOCl₂] [ZrOCl₂L₂] and [{HNNCO(NH)₂(C₆H₅)ZrOCl₂}] [ZrOCl₂L₃] respectively. They were characterised using Fourier Transform Infrared (FT-IR) and UV-Visible spectroscopy. Also a variable temperature study of these complexes was completed, using UV-Visible spectroscopy to observe electronic transitions under temperature control. Also a DFT study was done on these complexes via the information from FT-IR and UV-Visible spectroscopy.

These complexes were found to show different inhibition to the growth of bacterial strains of Bacillus spp. & Klebsiella spp. & E. coli & Proteus spp. & Pseudomona spp. at different concentrations (0.001, 0.2 and 1M). For better understanding these complexes were examined by using a Density Functional Theory (DFT) calculation.

Keywords: (1:10-phenanthroline) (L1), 4-4-amino phenazone (L2), diphenyl carbizon (L3), DFT study, antibacterial.

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Authors: Ramin Javadzadeh, Zahra Afsahi, MohammadReza Meybodi

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The hybridization of artificial immune system with cellular automata (CA-AIS) is a novel method. In this hybrid model, the cellular automaton within each cell deploys the artificial immune system algorithm under optimization context in order to increase its fitness by using its neighbor-s efforts. The hybrid model CA-AIS is introduced to fix the standard artificial immune system-s weaknesses. The credibility of the proposed approach is evaluated by simulations and it shows that the proposed approach achieves better results compared to standard artificial immune system.

Keywords: Artificial Immune System, Cellular Automat, neighborhood

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Authors: K. Divya, G. Sugumaran

Abstract:

This paper proposes an improved Maximum Power Point Tracking of PhotoVoltaic system using Deterministic Partical Swarm Optimization technique. This method has the ability to track the maximum power under varying environmental conditions i.e. partial shading conditions. The advantage of this method, particles moves in the restricted value of velocity to achieve the maximum power. SEPIC converter is employed to boost up the voltage of PV system. To estimate the value of the proposed method, MATLAB simulation carried out under partial shading condition.

Keywords: DPSO, Partial shading condition, P&O, PV, SEPIC.

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Authors: M.J. Park, K.H. Kim, O.M. Kwon

Abstract:

This paper proposes a delay-dependent leader-following consensus condition of multi-agent systems with both communication delay and probabilistic self-delay. The proposed methods employ a suitable piecewise Lyapunov-Krasovskii functional and the average dwell time approach. New consensus criterion for the systems are established in terms of linear matrix inequalities (LMIs) which can be easily solved by various effective optimization algorithms. Numerical example showed that the proposed method is effective.

Keywords: Multi-agent systems, probabilistic self-delay, consensus, Lyapunov method, LMI.

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Authors: Alessio Mastrorillo, Giuseppe Silvi, Francesco Scagliola

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This paper explores the decoding of Ambisonics material into 2-channel mixing formats, addressing challenges related to stereo speakers and headphones. We present the Universal HJ (UHJ) format as a solution, enabling the preservation of the entire horizontal plane and offering versatile spatial audio experiences. Our paper presents a UHJ format decoder, explaining its design, computational aspects, and empirical optimization. We discuss the advantages of UHJ decoding, potential applications, and its significance in music composition. Additionally, we highlight the integration of this decoder within the Envelop for Live (E4L) suite.

Keywords: Ambisonics, UHJ, quadrature filter, virtual reality, Gerzon, decoder, stereo, binaural, biquad.

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Authors: Tommaso Adamo, Gianpaolo Ghiani, Antonio D. Grieco, Emanuela Guerriero

Abstract:

Batch production plants provide a wide range of scheduling problems. In pharmaceutical industries a batch process is usually described by a recipe, consisting of an ordering of tasks to produce the desired product. In this research work we focused on pharmaceutical production processes requiring the culture of a microorganism population (i.e. bacteria, yeasts or antibiotics). Several sources of uncertainty may influence the yield of the culture processes, including (i) low performance and quality of the cultured microorganism population or (ii) microbial contamination. For these reasons, robustness is a valuable property for the considered application context. In particular, a robust schedule will not collapse immediately when a cell of microorganisms has to be thrown away due to a microbial contamination. Indeed, a robust schedule should change locally in small proportions and the overall performance measure (i.e. makespan, lateness) should change a little if at all. In this research work we formulated a constraint programming optimization (COP) model for the robust planning of antibiotics production. We developed a discrete-time model with a multi-criteria objective, ordering the different criteria and performing a lexicographic optimization. A feasible solution of the proposed COP model is a schedule of a given set of tasks onto available resources. The schedule has to satisfy tasks precedence constraints, resource capacity constraints and time constraints. In particular time constraints model tasks duedates and resource availability time windows constraints. To improve the schedule robustness, we modeled the concept of (a, b) super-solutions, where (a, b) are input parameters of the COP model. An (a, b) super-solution is one in which if a variables (i.e. the completion times of a culture tasks) lose their values (i.e. cultures are contaminated), the solution can be repaired by assigning these variables values with a new values (i.e. the completion times of a backup culture tasks) and at most b other variables (i.e. delaying the completion of at most b other tasks). The efficiency and applicability of the proposed model is demonstrated by solving instances taken from a real-life pharmaceutical company. Computational results showed that the determined super-solutions are near-optimal.

Keywords: Constraint programming, super-solutions, robust scheduling, batch process, pharmaceutical industries.

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Authors: Bo Bae Song, Byung Seok Lee, Hyun Young Kim, Chung Kwang Lee, Yong Seo Koo

Abstract:

This paper proposed a silicon controller rectifier (SCR) based ESD protection device to protect low voltage ESD for integrated circuit. The proposed ESD protection device has low trigger voltage and high holding voltage compared with conventional SCR-based ESD protection devices. The proposed ESD protection circuit is verified and compared by TCAD simulation. This paper verified effective low voltage ESD characteristics with low trigger voltage of 5.79V and high holding voltage of 3.5V through optimization depending on design variables (D1, D2, D3 and D4).

Keywords: ESD, SCR, Holding voltage, Latch-up.

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Authors: Mohammad Sadeghi, Behrouz Heidari, Korush Montazeri

Abstract:

In this article, we synthesize a novel chitosan -based superabsorbent hydrogel via graft copolymerization of mixtures acrylic acid (AA) and N-vinyl pyrollidon onto chitosan backbones. The polymerization reaction was carried out in an aqueous medium and in the presence of ammonium persulfate (APS) as an initiator and N,N'-methylene bisacrylamide (MBA) as a crosslinker.The hydrogel structures were confirmed by FTIR spectroscopy. The swelling behavior of these absorbent polymers was also investigated in various salt solutions. Results indicated that the swelling capacity decreased with an increase in the ionic strength of the swelling medium. Furthermore, the swelling of superabsorbing hydrogels was examined in solutions with pH values ranging between 1.0 and 13.0. It showed a reversible pH-responsive behavior at pHs 2.0 and 8.0. This on-off switching behavior makes the synthesized hydrogels as an excellent candidate for controlled delivery of bioactive agents.

Keywords: chitosan, acrylic acid, N-vinyl pyrollidon, hydrogel, Ibuprofen's drug delivery

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Authors: Mousaab Alrhmoun, Magali Casellas, Michel Baudu, Christophe Dagot

Abstract:

The aim of the study is to improve removal of trace organic contaminants dissolved in activated sludge by the process of filtration with membrane bioreactor combined with modified activated carbon, for a maximum removal of organic compounds characterized by low molecular weight. Special treatment was conducted in laboratory on activated carbon. Tow reaction parameters: the pH of aqueous middle and the type of granular activated carbon were very important to improve the removal and to motivate the electrostatic Interactions of organic compounds with modified activated carbon in addition to physical adsorption, ligand exchange or complexation on the surface activated carbon. The results indicate that modified activated carbon has a strong impact in removal 21 of organic contaminants and in percentage of 100% of the process.

Keywords: Activated carbon, organic contaminants, Membrane bioreactor.

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Authors: Giovanni Aloisio, Lucio T. De Paolis, Luciana Provenzano, Lucio Colizzi, Gianluca Pantile

Abstract:

One of the essential requirements in order to have a realistic surgical simulator is real-time interaction by means of a haptic interface is. In fact, reproducing haptic sensations increases the realism of the simulation. However, the interaction need to be performed in real-time, since a delay between the user action and the system reaction reduces the user immersion. In this paper, we present a prototype of the coronary stent implant simulator developed in the HERMES Project; this system allows real-time interactions with a artery by means of a specific haptic device; thus the user can interactively navigate in a reconstructed artery and force feedback is produced when contact occurs between the artery walls and the medical instruments

Keywords: Collision Detection, Haptic Interface, Real-Time Interaction, Surgical Simulator.

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Authors: Seung Pil Pack

Abstract:

Carbonic anhydrases (CAs) has been focused as biological catalysis for CO2 sequestration process because it can catalyze the conversion of CO2 to bicarbonate. Here, codon-optimized sequence of α type-CA cloned from Duneliala species. (DsCAopt) was constructed, expressed, and characterized. The expression level in E. coli BL21(DE3) was better for codon-optimized DsCAopt than intact sequence of DsCAopt. DsCAopt enzyme shows high-stability at pH 7.6/10.0. In final, we demonstrated that in the Ca2+ solution, DsCAopt enzyme can catalyze well the conversion of CO2 to CaCO3, as the calcite form.

Keywords: Carbonic anhydrase, Codon-optimization, Duneliala species, CO2 sequestration

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Authors: Ilqar Ramazanli

Abstract:

The matrix completion problem has been studied broadly under many underlying conditions. In many real-life scenarios, we could expect elements from distinct columns or distinct positions to have a different cost. In this paper, we explore this generalization under adaptive conditions. We approach the problem under two different cost models. The first one is that entries from different columns have different observation costs, but, within the same column, each entry has a uniform cost. The second one is any two entry has different observation cost, despite being the same or different columns. We provide complexity analysis of our algorithms and provide tightness guarantees.

Keywords: Matrix completion, adaptive learning, heterogeneous cost, Matroid optimization.

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Authors: Hidehiko Okada

Abstract:

The author proposes an extension of genetic algorithm (GA) for solving fuzzy-valued optimization problems. In the proposed GA, values in the genotypes are not real numbers but fuzzy numbers. Evolutionary processes in GA are extended so that GA can handle genotype instances with fuzzy numbers. The proposed method is applied to evolving neural networks with fuzzy weights and biases. Experimental results showed that fuzzy neural networks evolved by the fuzzy GA could model hidden target fuzzy functions well despite the fact that no training data was explicitly provided.

Keywords: Evolutionary algorithm, genetic algorithm, fuzzy number, neural network, neuroevolution.

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Authors: A. S. Kipcak, N. Baran Acarali, E. Moroydor Derun, N. Tugrul, S. Piskin

Abstract:

Zinc borates can be used as multi-functional synergistic additives with flame retardant additives in polymers. Zinc borate is white, non-hygroscopic and powder type product. The most important properties are low solubility in water and high dehydration temperature. Zinc borates dehydrate above 290°C and anhydrous zinc borate has thermal resistance about 400°C. Zinc borates can be synthesized using several methods such as hydrothermal and solidstate processes. In this study, the solid-state method was applied at low temperatures of 600oC and 700oC using the starting materials of ZnO and H3BO3 with several mole ratios. The reaction time was determined as 4 hours after some preliminary experiments. After the synthesis, the crystal structure and the morphology of the products were examined by X-Ray Diffraction (XRD) and Fourier Transform Infrared Spectroscopy (FT-IR). As a result the forms of ZnB4O7, Zn3(BO3)2, ZnB2O4 were synthesized and obtained along with the unreacted ZnO.

Keywords: FT-IR, solid-state method, zinc borate, XRD.

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Authors: Supriyono, Sumardiyono

Abstract:

Biodiesel is one of the alternative fuels that promising for substituting petro diesel as energy source which is advantage on sustainability and ecofriendly. Due to the raw material that tend to decompose during storage, biodiesel also have the same characteristic that tend to decompose and formed higher acid value which is the result of oxidation to double bond on a chain of ester. Decomposition of biodiesel due to oxidation reaction could prevent by introduce a small amount of antioxidant. The origin of raw materials and the process for producing biodiesel will determine the effectiveness of antioxidant. The quality degradation on biodiesel could evaluate by measuring iodine value and acid number of biodiesel. Biodiesel made from high fatty acid Jatropha curcas oil by using esterification and transesterification process will stand on the quality by introduce 90 ppm pyrogallol powder on the biodiesel, which could increase Induction period time from 2 hours to more than 6 hours in rancimat test evaluation.

Keywords: Acid value, antioxidant, biodiesel, iodine value.

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Authors: Valmir Baloshi, Fran Gjoka, Nehat Çollaku, Elvin Toromani

Abstract:

As a sediment production mechanism, soil erosion is the main environmental threat to the Bovilla watershed, including the decline of water quality of the Bovilla reservoir that provides drinking water to Tirana city (the capital of Albania). Therefore, an experiment with 25 erosion plots for soil erosion monitoring has been set up since June 2017. The aim was to determine the soil loss on plot and watershed scale in Bovilla watershed (Tirana region) for implementation of soil and water protection measures or payments for ecosystem services (PES) programs. The results of erosion monitoring for the period June 2017 - May 2018 showed that the highest values of surface runoff were noted in bare land of 38829.91 liters on slope of 74% and the lowest values in forest land of 12840.6 liters on slope of 64% while the highest values of soil loss were found in bare land of 595.15 t/ha on slope of 62% and lowest values in forest land of 18.99 t/ha on slope of 64%. These values are much higher than the average rate of soil loss in the European Union (2.46 ton/ha/year). In the same sloping class, the soil loss was reduced from orchard or bare land to the forest land, and in the same category of land use, the soil loss increased with increasing land slope. It is necessary to conduct chemical analyses of sediments to determine the amount of chemical elements leached out of the soil and end up in the reservoir of Bovilla. It is concluded that PES programs should be implemented for rehabilitation of sub-watersheds Ranxe, Vilez and Zall-Bastar of the Bovilla watershed with valuable conservation practices.

Keywords: ANOVA, Bovilla, land cover, slope, soil loss, watershed management.

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Authors: Hary Sulistyo, Suprihastuti S. Rahayu, Gatot Winoto, I M. Suardjaja

Abstract:

Transesterification of candlenut (aleurites moluccana) oil with methanol using potassium hydroxide as catalyst was studied. The objective of the present investigation was to produce the methyl ester for use as biodiesel. The operation variables employed were methanol to oil molar ratio (3:1 – 9:1), catalyst concentration (0.50 – 1.5 %) and temperature (303 – 343K). Oil volume of 150 mL, reaction time of 75 min were fixed as common parameters in all the experiments. The concentration of methyl ester was evaluated by mass balance of free glycerol formed which was analyzed by using periodic acid. The optimal triglyceride conversion was attained by using methanol to oil ratio of 6:1, potassium hydroxide as catalyst was of 1%, at room temperature. Methyl ester formed was characterized by its density, viscosity, cloud and pour points. The biodiesel properties had properties similar to those of diesel oil, except for the viscosity that was higher.

Keywords: biodiesel, candlenut, methyl ester, transestrification

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Authors: M. N. N. Hisyamudin, S. Yokoyama, M. Umemoto

Abstract:

In this study, an experimental investigation was carried out to fix CO2 into the electronic arc furnace (EAF) reducing slag from stainless steelmaking process under wet grinding. The slag was ground by the vibrating ball mill with the CO2 and pure water. The reaction behavior was monitored with constant pressure method, and the change of CO2 volume in the experimental system with grinding time was measured. It was found that the CO2 absorption occurred as soon as the grinding started. The CO2 absorption under wet grinding was significantly larger than that under dry grinding. Generally, the amount of CO2 absorption increased as the amount of water, the amount of slag, the diameter of alumina ball and the initial pressure of CO2 increased. However, the initial absorption rate was scarcely influenced by the experimental conditions except for the initial CO2 pressure. According to this research, the CO2 reacted with the CaO inside the slag to form CaCO3.

Keywords: CO2 absorption, EAF reducing slag, vibration ball mill, wet grinding.

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Authors: Luciana C. Ramos, Leandro J. Sousa, Antônio Ferreira da Silva, Valéria Gomes Oliveira Falcão, Suzana T. Cunha Lima

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The commercial production of biodiesel using microalgae demands a high-energy input for harvesting biomass, making production economically unfeasible. Methods currently used involve mechanical, chemical, and biological procedures. In this work, a flocculation system is presented as a cost and energy effective process to increase biomass production of Phaeodactylum tricornutum. This diatom is the only species of the genus that present fast growth and lipid accumulation ability that are of great interest for biofuel production. The algae, selected from the Bank of Microalgae, Institute of Biology, Federal University of Bahia (Brazil), have been bred in tubular reactor with photoperiod of 12 h (clear/dark), providing luminance of about 35 μmol photons m^-2s^-1, and temperature of 22 °C. The medium used for growing cells was the Conway medium, with addition of silica. The seaweed growth curve was accompanied by cell count in Neubauer camera and by optical density in spectrophotometer, at 680 nm. The precipitation occurred at the end of the stationary phase of growth, 21 days after inoculation, using two methods: centrifugation at 5000 rpm for 5 min, and electro-flocculation at 19 EPD and 95 W. After precipitation, cells were frozen at -20 °C and, subsequently, lyophilized. Biomass obtained by electro-flocculation was approximately four times greater than the one achieved by centrifugation. The benefits of this method are that no addition of chemical flocculants is necessary and similar cultivation conditions can be used for the biodiesel production and pharmacological purposes. The results may contribute to improve biodiesel production costs using marine microalgae.

Keywords: Biomass, diatom, flocculation, microalgae.

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Authors: S. Swain, P. S. Khuntia

Abstract:

In this paper an optimal convex controller is designed to control the angle of attack of a FOXTROT aircraft. Then the order of the system model is reduced to a low-dimensional state space by using Balanced Truncation Model Reduction Technique and finally the robust stability of the reduced model of the system is tested graphically by using Kharitonov rectangle and Zero Exclusion Principle for a particular range of perturbation value. The same robust stability is tested theoretically by using Frequency Sweeping Function for robust stability.

Keywords: Convex Optimization, Kharitonov Stability Criterion, Model Reduction, Robust Stability.

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Authors: A. Bocevska, G. Todorov, T. Neshkov

Abstract:

New developed approach for Functional Cost Analysis (FCA) based on virtual prototyping (VP) models in CAD/CAE environment, applicable and necessary in developing new products is presented. It is instrument for improving the value of the product while maintaining costs and/or reducing the costs of the product without reducing value. Five broad classes of VP methods are identified. Efficient use of prototypes in FCA is a vital activity that can make the difference between successful and unsuccessful entry of new products into the competitive word market. Successful realization of this approach is illustrated for a specific example using press joint power tool.

Keywords: CAD/CAE environment, Functional Cost Analysis (FCA), Virtual prototyping (VP) models.

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Authors: S. Ramana Babu, V. Ramachandra Raju, K. Ramji

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This paper presents the effect of actuation schemes on the performance of parallel manipulators and also how the singularity loci have been changed in the reachable workspace of the manipulator with the choice of actuation scheme to drive the manipulator. The performance of the eight possible actuation schemes of 3RRR planar parallel manipulator is compared with each other. The optimal design problem is formulated to find the manipulator geometry that maximizes the singularity free conditioned workspace for all the eight actuation cases, the optimization problem is solved by using genetic algorithms.

Keywords: Actuation schemes, GCI, genetic algorithms.

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Authors: Refaat M Mohamed, Ayman El-Baz, Aly A. Farag

Abstract:

This paper presents a new approach for the prob-ability density function estimation using the Support Vector Ma-chines (SVM) and the Expectation Maximization (EM) algorithms.In the proposed approach, an advanced algorithm for the SVM den-sity estimation which incorporates the Mean Field theory in the learning process is used. Instead of using ad-hoc values for the para-meters of the kernel function which is used by the SVM algorithm,the proposed approach uses the EM algorithm for an automatic optimization of the kernel. Experimental evaluation using simulated data set shows encouraging results.

Keywords: Density Estimation, SVM, Learning Algorithms, Parameters Estimation.

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Authors: Chadlia Jerad, Amel Grissa-Touzi, Habib Ounelli

Abstract:

Negation is useful in the majority of the real world applications. However, its introduction leads to semantic and canonical problems. SEPN nets are well adapted extension of predicate nets for the definition and manipulation of stratified programs. This formalism is characterized by two main contributions. The first concerns the management of the whole class of stratified programs. The second contribution is related to usual operations optimization (maximal stratification, incremental updates ...). We propose, in this paper, useful algorithms for manipulating stratified programs using SEPN. These algorithms were implemented and validated with STRPRO tool.

Keywords: stratified programs, update operations, SEPN formalism, algorithms, STRPRO.

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Authors: Tayeb Lardjane, Rabah Messaci

Abstract:

We consider a network of two M/M/1 parallel queues having the same poisonnian arrival stream with rate λ. Upon his arrival to the system a customer heads to the shortest queue and stays until being served. If the two queues have the same length, an arriving customer chooses one of the two queues with the same probability. Each duration of service in the two queues is an exponential random variable with rate μ and no jockeying is permitted between the two queues. A new numerical method, based on linear programming and convex optimization, is performed for the computation of the steady state solution of the system.

Keywords: Steady state solution, matrix formulation, convex set, shortest queue, linear programming.

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Authors: Azza. A. Al-Ghamdi, Abir. A. Abdel-Naby

Abstract:

The construction of Nitro -N-amino phenyl maleimide branches onto Cellulose acetate (CA) substrate by free radical graft copolymerization using benzoyl peroxide as initiator led to formation of highly thermal stable copolymers as shown from the results of gravimetric analysis (TGA). CA-g-2,4-dinitro amino phenyl maleimide exhibited higher thermal stability than the CA-g-4-nitro amino phenyl maleimide as shown from the initial decomposition temperature (T_o). This is due to the ability of nitro group to form hydrogen bonding with hydroxyl group of the glucopyranose ring which increases the crystallinity of polymeric matrix. The crystalline shapes representing the graft part are clearly distinct in the Emission scanning electron microscope (ESEM) morphology of the copolymer. A suggested reaction mechanism for the grafting process was also discussed.

Keywords: Cellulose acetate, crystallinity, graft copolymerization, thermal properties.

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Authors: Qingyue Wang, Jun Morita, Shinichi Nakamura, Di Wu, Xiumin Gong, Miho Suzuki, Makoto Miwa, Daisuke Nakajima

Abstract:

Cry j 1 is a causative substance of Japanese cedar pollinosis, and it may deteriorate by Cry j 1 invasion to a lower respiratory tract. We observed airborne particles containing Cry j 1 by an immunofluorescence technique using a fluorescence microscope, and we clarified that Cry j 1 exist as aggregates of airborne fine particles (< 1.1 μm) in the urban atmosphere. Airborne Cry j 1 may react with air pollutants and be denature to a substance deteriorated Japanese cedar pollinosis. Therefore, we applied a sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) to evaluate a Cry j 1 reacted with various air pollutants by liquid phase reaction, and calculated kinetics constants of Cry j 1 extracted from pollens collected in various sites and airborne fine particles containing Cry j 1 by using a surface plasmon resonance (SPR) method. As a result, it is suggested that Cry j 1 may be denatured by air pollutants during the transportation to the urban atmosphere.

Keywords: Cry j 1, Japanese cedar pollinosis, SDS-PAGE, SPR

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Authors: Amer Al Mahmoud Alsheikh, Jan Žídek, František Krčma

Abstract:

Using ab initio theoretical calculations, we present analysis of fragmentation process. The analysis is performed in two steps. The first step is calculation of fragmentation energies by ab initio calculations. The second step is application of the energies to kinetic description of process. The energies of fragments are presented in this paper. The kinetics of fragmentation process can be described by numerical models. The method for kinetic analysis is described in this paper. The result - composition of fragmentation products - will be calculated in future. The results from model can be compared to the concentrations of fragments from mass spectrum.

Keywords: Ab initio, Density functional theory, Fragmentation energy, Geometry optimization.

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Authors: N. Tugrul, A. S. Kipcak, N. Baran Acarali, E. Moroydor Derun, S. Piskin

Abstract:

Magnesium borate(MB) istechnical ceramic for high heat-resisting, corrosion-resisting, super mechanical strength, superinsulation, light weight, high strength, and high coefficient of elasticity. Zinc borate (ZB) can be used as multi-functional synergistic additives with flame retardant additives in polymers. The most important properties are low solubility in water and high dehydration temperature. ZB dehydrates above 290°C and anhydrous ZB has thermal resistance about 400°C. In this study, the raw materials of ZnO, MgO and H₃BO₃ were used with mole ratio of 1:1:9. With the starting materials hydrothermal method was applied at a temperature of 100^oC. The reaction time was determined as 30, 60, 90 and 120 minutes after some preliminary experiments. After the synthesis, the crystal structure and the morphology of the products were examined by X-Ray Diffraction (XRD) and Fourier Transform Infrared Spectroscopy (FT-IR). As a result, the forms of Zinc Oxide Borate Hydrate [Zn₃B₆O₁₂.3.5H₂O], Admontite [MgO(B₂O₃)₃.7(H₂O)] and Mcallisterite [Mg₂(B₆O₇(OH)₆)₂.9(H₂O)] were synthesized.

Keywords: Magnesium borate, zinc borate, XRD, FT-IR.

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