Search results for: computational chemistry

Authors: Satyananda Patra, Venugopal Rayasam

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The quality of pellets produced is affected by quality and type of green pellets, amount of addition of binders and fluxing agents along with the provided firing conditions. The green pellet quality depends upon chemistry, mineralogy and granulometry of fines used for pellet making, the feed size, its moisture content and porosity. During firing of green pellets, ingredients present within reacts to form different phases and microstructure. So in turn, physical and metallurgical properties of pellets are influenced by amount and type of binder and flux addition, induration time and temperature. During iron making process, the metallurgical properties of fired pellets are decided by the type and amount of these phases and their chemistry. Green pelletizing and induration studies have been already carried out with magnetite and hematite ore fines but for Indian iron ores of high alumina content showing different pelletizing characters, these studies cannot be directly interpreted. The main objective of proposed research work is to understand the green pelletizing process and determine the water bentonite interaction at different levels. Swelling behavior of bentonite and microstructure of the green pellet are investigated. Conversion of iron ore fines into pellets, the key raw material and process variables that influence the pellet quality needs to be identified and a correlation should be established between them.

Keywords: iron ore, pelletization, binders, green pellets, microstructure

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Authors: Fadimatou Ngounouno Yamgouota, Isaac Bertrand Gbambié Mbowoub, Ismaila Ngounounob

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Barium and titanium bearing biotite from alkaline trachyte of Upper Benue valley, Northern Cameroon is studied. The iron enrichment index of mica (average I.E.=0.40) is intermediate between annite and phlogopite. The biotite phenocrysts contain up to 6.2 wt. % BaO and 9.8 wt. % TiO2. The BaO content of electron-microprobe mica is positively correlated with the Al2O3, TiO2, and FeO contents, and negatively correlated with the SiO2, K2O, and MgO contents. Ba and Ti rich micas are generally found in in SiO2 deficient rocks, whereas Ba and Ti bearing mica in this study occur in silica-saturated rocks. Most of the phenocrysts analysed have deficiencies in their octahedral and interlayer sites. Deficiencies in the octahedral sites may arise from the Ti vacancy and partly the Ti tschermakite substitution. On the other hand, deficiencies in the interlayer-site are due to the replacement of K by Ba. The substitution mechanism in the Upper Benue valley mica is characterized by Ba + 2Ti + 3Al =(K + Na + Ca) + 3(Mg + Fe + Mn) + 3Si, with an excellent correlation coefficient. Biotite compositions from the Upper Benue valley area fall between the quartz-fayalite-magnetite (QFM) and nickel-nickel-oxide (NNO) oxygen fugacity buffers. All these show that Upper Benue valley mica with high Ba and Ti contents may be formed from magmas rich in these elements.

Keywords: Benue valley, trachyte, biotite, mineral chemistry, enrichment

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Authors: Sarra Boughaba

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α-aminophosphonates have found a wide range of applications in organic and medicinal chemistry; they are considered as pharmacological agents, anti-inflammatory antitumor agents, and antibiotics. A number of procedures have been developed for their synthesis. However, many of these methods suffer from some disadvantages such as long reaction times, environmental pollution, utilization of organic solvents, and expensive catalysts. In the past few years, heteropolyacids have received great attention as environmentally benign catalysts for organic synthetic processes, they possess unique physicochemical properties, such as super-acidity, high thermal and chemical stability, ability to accept and release electrons and high proton mobility, and the possibility of varying their acidity and oxidizing potential. In this context, an efficient and eco-friendly protocol has been described for the synthesis of α-aminophosphonates via one pot, three component reaction catalyzed by H₆P₂W₁₈O₆₂.14H₂O as reusable catalyst, by condensation of amino acids esters, various aromatic aldehydes and triethylphosphite under solvent-free conditions, the corresponding α-aminophosphonates were formed in good yields as racemic or diastereomericmixture. All the new products were systematically characterized by IR, MS, and ¹H, ¹³C-³¹P-NMR analyses. This method offers advantages such as simplicity workup with the green aspects by avoiding expensive catalysts and toxic solvents, good yields, short reaction times.

Keywords: amino acids esters, α-aminophosphonates, H₆P₂W₁₈O₆₂.14H₂O catalyst, green chemistry

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Authors: Yuxi Liu, Boris Belousov, Mehrzad Esmaeili Charkhab, Oliver Tessmann

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This paper presents a computational solution for designing reconfigurable interlocking structures that are fully assembled with SL Blocks. Formed by S-shaped and L-shaped tetracubes, SL Block is a specific type of interlocking puzzle. Analogous to molecular self-assembly, the aggregation of SL blocks will build a reversible hierarchical and discrete system where a single module can be numerously replicated to compose semi-interlocking components that further align, wrap, and braid around each other to form complex high-order aggregations. These aggregations can be disassembled and reassembled, responding dynamically to design inputs and changes with a unique capacity for reconfiguration. To use these aggregations as architectural structures, we developed computational tools that automate the configuration of SL blocks based on architectural design objectives. There are three critical phases in our work. First, we revisit the hierarchy of the SL block system and devise a top-down-type design strategy. From this, we propose two key questions: 1) How to translate 3D polyominoes into SL block assembly? 2) How to decompose the desired voxelized shapes into a set of 3D polyominoes with interlocking joints? These two questions can be considered the Hamiltonian path problem and the 3D polyomino tiling problem. Then, we derive our solution to each of them based on two methods. The first method is to construct the optimal closed path from an undirected graph built from the voxelized shape and translate the node sequence of the resulting path into the assembly sequence of SL blocks. The second approach describes interlocking relationships of 3D polyominoes as a joint connection graph. Lastly, we formulate the desired shapes and leverage our methods to achieve their reconfiguration within different levels. We show that our computational strategy will facilitate the efficient design of hierarchical interlocking structures with a self-replicating geometric module.

Keywords: computational design, SL-blocks, 3D polyomino puzzle, combinatorial problem

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Authors: Ming-Hwi Yao, Su-Szu Yang

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Typhoons are one of the major types of disasters that affect Taiwan each year and that cause severe damage to agriculture. Indeed, the damage exacted during a typical typhoon season can be up to $1 billion, and is responsible for nearly 75% of yearly agricultural losses. However, there is no consensus on how to reduce the damage caused by the strong winds and heavy precipitation engendered by typhoons. One suggestion is the use of windbreak nets, which are a low-cost and easy-to-use disaster mitigation strategy for crop production. In the present study, we conducted an evaluation to determine the optimal conditions of a windbreak net by using a computational fluid dynamics (CFD) model. This model may be used as a reference for crop protection. The results showed that CFD simulation validated windbreak nets of different mesh sizes and heights in the experimental area; thus, CFD is an efficient tool for evaluating the effectiveness of windbreak nets. Specifically, the effective wind protection length and height were found to be 6 and 1.3 times the length and height of the windbreak net, respectively. During a real typhoon, maximum wind gusts of 18 m s-1 can be reduced to 4 m s-1 by using a windbreak net that has a 70% blocking rate. In short, windbreak nets are significantly effective in protecting typhoon-affected areas.

Keywords: computational fluid dynamics, disaster, typhoon, windbreak net

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Authors: Halim Djerroud, Arab Ali Cherif

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We assume that conscious functions are implemented automatically. In other words that consciousness as well as the non-consciousness aspect of human thought, planning, and perception, are produced by biologically adaptive algorithms. We propose that the mechanisms of consciousness can be produced using similar adaptive algorithms to those executed by the mechanism. In this paper, we propose a computational model of consciousness, the ”Global Abstraction Workspace” which is an internal environmental modelling perceived as a multi-agent system. This system is able to evolve and generate new data and processes as well as actions in the environment.

Keywords: artificial consciousness, cognitive architecture, global abstraction workspace, multi-agent system

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Authors: Kumar Sambhav Pandey, Anamika Singh

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The continuous researches in the field of computer architecture basically aims at accelerating the computational speed and to gain enhanced performance. In this era, the superscalar, sub-scalar concept has not gained enough attention for improving the computation performance. In this paper, we have presented a sub-scalar approach to utilize the parallelism present with in the data while processing. The main idea is to split the data into individual smaller entities and these entities are processed with a defined known set of instructions. This sub-scalar approach to the MIPS architecture can bring out significant improvement in the computational speedup. MIPS-I is the basic design taken in consideration for the development of sub-scalar MIPS64 for increasing the instruction level parallelism (ILP) and resource utilization.

Keywords: dataword, MIPS, processor, sub-scalar

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Authors: Schirin Hanf, Carlos Lizandara-Pueyo, Timmo P. Emmert, Ivana Jevtovikj, Roger Gläser, Stephan A. Schunk

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Metal alkoxides are very versatile precursors for a broad array of complex functional materials. However, metal alkoxides, especially transition metal alkoxides, tend to form oligomeric structures due to the very strong M–O–M binding motif. This fact hinders their facile application in sol-gel-processes and complicates access to complex carbonate or oxidic compounds after hydrolysis of the precursors. Therefore, the development of a synthetic alternative with the aim to grant access to carbonates and hydroxycarbonates from simple metal alkoxide precursors via hydrolysis is key to this project. Our approach involves the reaction of metal alkoxides with unsaturated isoelectronic molecules, such as carbon dioxide. Subsequently, a stoichiometric insertion of the CO₂ into the alkoxide M–O bond takes place and leads to the formation of soluble metal alkyl carbonates. This strategy is a very elegant approach to solubilize metal alkoxide precursors to make them accessible for sol-gel chemistry. After hydrolysis of the metal alkyl carbonates, crystalline metal carbonates, and hydroxycarbonates can be obtained, which were then utilized for the synthesis of Cu/Zn based bulk catalysts for methanol synthesis. Using these catalysts, a comparable catalytic activity to commercially available MeOH catalysts could be reached. Based on these results, a complement for traditional precipitation techniques, which are usually utilized for the synthesis of bulk methanol catalysts, have been found based on an alternative solubilization strategy.

Keywords: metal alkoxides, metal carbonates, metal hydroxycarbonates, CO₂ insertion, solubilization

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Authors: Ramesh Kumar, Rajesh Kumar, Shaktiman Singh, Atar Singh, Anshuman Bhardwaj, Ravindra Kumar Sinha, Anupma Kumari

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A detailed study of the ion chemistry of the Shaune Garnag glacier meltwater has been carried out to assess the role of active glacier in the chemical denudation rate. The chemical compositions of various ions in meltwater of the Shaune Garang glacier were analyzed during the melting period 2015 and 2016. Total 112 of melt water samples twice in a day were collected during ablation season of 2015 and 2016. To identify various factors controlling the dissolved ionic strength of Shaune Garang Glacier meltwater statistical analysis such as correlation matrix, Principle Component Analysis (PCA) and factor analysis were applied to deduce the result. Cation concentration for Ca²⁺ > Mg²⁺ > Na⁺ > K⁺ in the meltwater for both the years can be arranged in the order as Ca²⁺ > Mg²⁺ > Na⁺ > K⁺. Study showed that Ca²⁺ and HCO₃⁻ found to be dominant on the both melting period. Carbonate weathering identified as the dominant process controlling the dissolved ion chemistry of meltwater due to the high ratios of (Ca²⁺ + Mg²⁺) versus TZ+ and (Ca²⁺ + Mg²⁺) versus (Na⁺ + K⁺) in the study area. The cation denudation rate of the Shaune Garnag catchment is 3412.2 m⁻² a⁻¹, i.e. higher than the other glacierised catchment in the Himalaya, indicating intense chemical erosion in this catchment.

Keywords: Shaune Garang glacier, Hydrochemistry, chemical composition, cation denudation rate, carbonate weathering

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Authors: Junting Xiang, Jörg Uwe Schlüter, Fei Duan

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The miniaturization of gas turbines promises many advantages. Miniature gas turbines can be used for local power generation or the propulsion of small aircraft, such as UAV and MAV. However, experience shows that the miniaturization of conventional gas turbines, which are optimized at their current large size, leads to a substantial loss of efficiency and performance at smaller scales. This may be due to a number of factors, such as the Reynolds-number effect, the increased heat transfer, and manufacturing tolerances. In the present work, we focus on computational investigations of the Reynolds number effect and the wall heat transfer on the performance of axial compressor during its size change. The NASA stage 35 compressors are selected as the configuration in this study and Computational Fluid Dynamics (CFD) is used to carry out the miniaturization process and simulations. We perform parameter studies on the effect of Reynolds number and wall thermal conditions. Our results indicate a decrease of efficiency, if the compressor is miniaturized based on its original geometry due to the increase of viscous effects. The increased heat transfer through wall has only a small effect and will actually benefit compressor performance based on our study.

Keywords: axial compressor, CFD, heat transfer, miniature gas turbines, Reynolds number

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Authors: B. K. Kanungo, Monika Thakur, Minati Baral

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8-hydroxyquinoline, (8HQ), experiences a renaissance due to its utility as a building block in metallosupramolecular chemistry and its versatile use of its derivatives in various fields of analytical chemistry, materials science, and pharmaceutics. It forms stable complexes with a variety of metal ions. Assembly of more than one such unit to form a polydentate chelator enhances its coordinating ability and the related properties due to the chelate effect resulting in high stability constant. Keeping in view the above, a nonadentate chelator N-[3,5-bis(8-hydroxyquinoline-2-amido)cyclohexyl]-8-hydroxyquinoline-2-carboxamide, (TACH2OX), containing a central cis,cis-1,3,5-triaminocyclohexane appended to three 8-hydroxyquinoline at 2-position through amide linkage is developed, and its solution thermodynamics, photophysical and Density Functional Theory (DFT) studies were undertaken. The synthesis of TACH2OX was carried out by condensation of cis,cis-1,3,5-triaminocyclohexane, (TACH) with 8‐hydroxyquinoline‐2‐carboxylic acid. The brown colored solid has been fully characterized through melting point, infrared, nuclear magnetic resonance, electrospray ionization mass and electronic spectroscopy. In solution, TACH2OX forms protonated complexes below pH 3.4, which consecutively deprotonates to generate trinegative ion with the rise of pH. Nine protonation constants for the ligand were obtained that ranges between 2.26 to 7.28. The interaction of the chelator with two trivalent metal ion Fe3+ and Al3+ were studied in aqueous solution at 298 K. The metal-ligand formation constants (ML) obtained by potentiometric and spectrophotometric method agree with each other. The protonated and hydrolyzed species were also detected in the system. The in-silico studies of the ligand, as well as the complexes including their protonated and deprotonated species assessed by density functional theory technique, gave an accurate correlation with each observed properties such as the protonation constants, stability constants, infra-red, nmr, electronic absorption and emission spectral bands. The nature of electronic and emission spectral bands in terms of number and type were ascertained from time-dependent density functional theory study and the natural transition orbitals (NTO). The global reactivity indices parameters were used for comparison of the reactivity of the ligand and the complex molecules. The natural bonding orbital (NBO) analysis could successfully describe the structure and bonding of the metal-ligand complexes specifying the percentage of contribution in atomic orbitals in the creation of molecular orbitals. The obtained high value of metal-ligand formation constants indicates that the newly synthesized chelator is a very powerful synthetic chelator. The minimum energy molecular modeling structure of the ligand suggests that the ligand, TACH2OX, in a tripodal fashion firmly coordinates to the metal ion as hexa-coordinated chelate displaying distorted octahedral geometry by binding through three sets of N, O- donor atoms, present in each pendant arm of the central tris-cyclohexaneamine tripod.

Keywords: complexes, DFT, formation constant, TACH2OX

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Authors: Olubiyi Johnson Ezekiel

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Basic science curriculum is an on-going effort towards developing the potential of manner to produce individuals in a holistic and integrated person, who are intellectually, spiritually, emotionally and physically balanced and harmonious. The main focus of this study is to determine the relationship between students’ achievement in junior school certificate examination (JSCE) and senior school basic science achievement test (SSBSAT) on the basis of all the components of basic science. The study employed the descriptive research of the survey type and utilized junior school certificate examination and senior school basic science achievement test(r = .87) scores as instruments. The data collected were subjected to Pearson product moment correlation, Spearman rank correlation, regression analysis and analysis of variance. The result of the finding revealed that the mean effects of the achievement in all the components of basic science on SSBSAT are significantly different from zero. Based on the results of the findings, it was concluded that the relationship between students’ achievement in JSCE and SSBSAT was weak and to achieve a unit increase in the students’ achievement in the SSBSAT when other subjects are held constant, we have to increase the learning of: -physics by 0.081 units; -chemistry by 0.072 units; -biology by 0.025 units and general knowledge by 0.097 units. It was recommended among others, that general knowledge aspect of basic science should be included in either physics or chemistry aspect of basic science.

Keywords: basic science curriculum, students’ achievement, science test, secondary school students

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Authors: Deepshikha Shukla, C. H. Solanki, Mayank K. Desai

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Amongst all the natural hazards, earthquakes have the potential for causing the greatest damages. Since the earthquake forces are random in nature and unpredictable, the quantification of the hazards becomes important in order to assess the hazards. The time and place of a future earthquake are both uncertain. Since earthquakes can neither be prevented nor be predicted, engineers have to design and construct in such a way, that the damage to life and property are minimized. Seismic hazard analysis plays an important role in earthquake design structures by providing a rational value of input parameter. In this paper, both mathematical, as well as computational methods adopted by researchers globally in the past five years, will be discussed. Some mathematical approaches involving the concepts of Poisson’s ratio, Convex Set Theory, Empirical Green’s Function, Bayesian probability estimation applied for seismic hazard and FOSM (first-order second-moment) algorithm methods will be discussed. Computational approaches and numerical model SSIFiBo developed in MATLAB to study dynamic soil-structure interaction problem is discussed in this paper. The GIS-based tool will also be discussed which is predominantly used in the assessment of seismic hazards.

Keywords: computational methods, MATLAB, seismic hazard, seismic measurements

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Authors: Ram Mohan, Richard Haney, Ajit Kelkar

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Current developments in computing have shown the advantage of using one or more Graphic Processing Units (GPU) to boost the performance of many computationally intensive applications but there are still limits to these GPU-enhanced systems. The major factors that contribute to the limitations of GPU(s) for High Performance Computing (HPC) can be categorized as hardware and software oriented in nature. Understanding how these factors affect performance is essential to develop efficient and robust applications codes that employ one or more GPU devices as powerful co-processors for HPC computational modeling. This research and technical presentation will focus on the analysis and understanding of the intrinsic interrelationship of both hardware and software categories on computational performance for single and multiple GPU-enhanced systems using a computationally intensive application that is representative of a large portion of challenges confronting modern HPC. The representative application uses unstructured finite element computations for transient composite resin infusion process flow modeling as the computational core, characteristics and results of which reflect many other HPC applications via the sparse matrix system used for the solution of linear system of equations. This work describes these various software and hardware factors and how they interact to affect performance of computationally intensive applications enabling more efficient development and porting of High Performance Computing applications that includes current, legacy, and future large scale computational modeling applications in various engineering and scientific disciplines.

Keywords: graphical processing unit, software development and engineering, performance analysis, system architecture and software performance

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Authors: Reena Murali, David Peter S.

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The small interfering RNA (siRNA) alters the regulatory role of mRNA during gene expression by translational inhibition. Recent studies shows that up regulation of mRNA cause serious diseases like Cancer. So designing effective siRNA with good knockdown effects play an important role in gene silencing. Various siRNA design tools had been developed earlier. In this work, we are trying to analyze the existing good scoring second generation siRNA predicting tools and to optimize the efficiency of siRNA prediction by designing a computational model using Artificial Neural Network and whole stacking energy (ΔG), which may help in gene silencing and drug design in cancer therapy. Our model is trained and tested against a large data set of siRNA sequences. Validation of our results is done by finding correlation coefficient of experimental versus observed inhibition efficacy of siRNA. We achieved a correlation coefficient of 0.727 in our previous computational model and we could improve the correlation coefficient up to 0.753 when the threshold of whole tacking energy is greater than or equal to -32.5 kcal/mol.

Keywords: artificial neural network, double stranded RNA, RNA interference, short interfering RNA

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Authors: Allen Yushark Fosu, Ndue Kanari, James Vaughan, Alexandre Changes

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Spodumene is a lithium-bearing mineral of great interest due to increasing demand of lithium in emerging electric and hybrid vehicles. The conventional method of processing the mineral for the metal requires inevitable thermal transformation of α-phase to the β-phase followed by roasting with suitable reagents to produce lithium salts for downstream processes. The selection of appropriate reagent for roasting is key for the success of the process and overall lithium recovery. Several researches have been conducted to identify good reagents for the process efficiency, leading to sulfation, alkaline, chlorination, fluorination, and carbonizing as the methods of lithium recovery from the mineral.HSC Chemistry is a thermochemical software that can be used to model metallurgical process feasibility and predict possible reaction products prior to experimental investigation. The software was employed to investigate and explain the various reagent characteristics as employed in literature during spodumene roasting up to 1200°C. The simulation indicated that all used reagents for sulfation and alkaline were feasible in the direction of lithium salt production. Chlorination was only feasible when Cl2 and CaCl2 were used as chlorination agents but not NaCl nor KCl. Depending on the kind of lithium salt formed during carbonizing and fluorination, the process was either spontaneous or nonspontaneous throughout the temperature range investigated. The HSC software was further used to simulate and predict some promising reagents which may be equally good for roasting the mineral for efficient lithium extraction but have not yet been considered by researchers.

Keywords: thermochemical modelling, HSC chemistry software, lithium, spodumene, roasting

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Authors: J. Karthik, G. Vinayagamurthy

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Aerodynamic flow control is achieved by interaction of flowing medium with corresponding structure so that its natural flow state is disturbed to delay the transition point. This paper explains the aerodynamic effect and optimized design of Vortex Generators on the turbine blade to achieve maximum flow control. The airfoil is chosen from NREL [National Renewable Energy Laboratory] S-series airfoil as they are characterized with good lift characteristics and lower noise. Vortex generators typically chosen are Ogival, Rectangular, Triangular and Tapered Fin shapes attached near leading edge. Vortex generators are typically distributed from the primary to tip of the blade section. The design wind speed is taken as 6m/s and the computational analysis is executed. The blade surface is simulated using k- ɛ SST model and results are compared with X-FOIL results. The computational results are validated using Wind Tunnel Testing of the blade corresponding to the design speed. The effect of Vortex generators on the flow characteristics is studied from the results of analysis. By comparing the computational and test results of all shapes of Vortex generators; the optimized design is achieved for effective flow control corresponding to the blade.

Keywords: flow control, vortex generators, design optimisation, CFD

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Authors: Saim Iftikhar Awan, Farhan Ali

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Wind power has now become one of the most important resources of renewable energy. The machine which extracts kinetic energy from wind is wind turbine. This work is all about the electrical power analysis of horizontal axis wind turbine to check the efficiency of different configurations of wind turbines to get maximum output and comparison of experimental and Computational Fluid Dynamics (CFD) results. Different experiments have been performed to obtain that configuration with the help of which we can get the maximum electrical power output by changing the different parameters like the number of blades, blade shape, wind speed, etc. in first step experimentation is done, and then the similar configuration is designed in 3D CAD software. After a series of experiments, it has been found that the turbine with four blades at an angle of 75° gives maximum power output and increase in wind speed increases the power output. The models designed on CAD software are imported on ANSYS-FLUENT to predict mechanical power. This mechanical power is then converted into electrical power, and the results were approximately the same in both cases. In the end, a comparison has been done to compare the results of experiments and ANSYS-FLUENT.

Keywords: computational analysis, power efficiency, wind energy, wind turbine

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Authors: Ebrahim Alrashed, Yousef Rafique

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Mobile devices have drastically changed the way we do things on the move. They are being extremely relied on to perform tasks that are analogous to desktop computer capability. There has been a rapid increase of computational power on these devices; however, battery technology is still the bottleneck of evolution. The primary modern approach day approach to tackle this issue is offloading computation to the cloud, proving to be latency expensive and requiring high network bandwidth. In this paper, we explore efforts to perform barter-based mobile-to-mobile offloading. We present define a protocol and present an architecture to facilitate the development of such a system. We further highlight the deployment and security challenges.

Keywords: computational offloading, power conservation, cloud, sandboxing

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Authors: Imdat Taymaz, Erman Aslan, Kemal Cakir

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The Lattice Boltzmann Method (LBM) is performed to computationally investigate the laminar flow and heat transfer of an incompressible fluid with constant material properties in a 2D channel with a built-in triangular prism. Both momentum and energy transport is modelled by the LBM. A uniform lattice structure with a single time relaxation rule is used. Interpolation methods are applied for obtaining a higher flexibility on the computational grid, where the information is transferred from the lattice structure to the computational grid by Lagrange interpolation. The flow is researched on for different Reynolds number, while Prandtl number is keeping constant as a 0.7. The results show how the presence of a triangular prism effects the flow and heat transfer patterns for the steady-state and unsteady-periodic flow regimes. As an evaluation of the accuracy of the developed LBM code, the results are compared with those obtained by a commercial CFD code. It is observed that the present LBM code produces results that have similar accuracy with the well-established CFD code, as an additionally, LBM needs much smaller CPU time for the prediction of the unsteady phonema.

Keywords: laminar forced convection, lbm, triangular prism

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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: Radhe Tado, Ashish B. Deoghare, K. M. Pandey

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The aim of this study is to estimate the effect of blood flow through the coronary artery in human heart so as to assess the coronary artery disease.Velocity, wall shear stress (WSS), strain rate and wall pressure distribution are some of the important hemodynamic parameters that are non-invasively assessed with computational fluid dynamics (CFD). These parameters are used to identify the mechanical factors responsible for the plaque progression and/or rupture in left coronary arteries (LCA) in coronary arteries.The initial step for CFD simulations was the construction of a geometrical model of the LCA. Patient specific artery model is constructed using computed tomography (CT) scan data with the help of MIMICS Research 19.0. For CFD analysis ANSYS FLUENT-14.5 is used.Hemodynamic parameters were quantified and flow patterns were visualized both in the absence and presence of coronary plaques. The wall pressure continuously decreased towards distal segments and showed pressure drops in stenotic segments. Areas of high WSS and high flow velocities were found adjacent to plaques deposition.

Keywords: angiography, computational fluid dynamics (CFD), time-average wall shear stress (TAWSS), wall pressure, wall shear stress (WSS)

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Authors: Thiago Ribeiro De Alencar, Jacyro Gramulia Junior, Patricia Teixeira Leite Asano

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The area of the electricity sector that deals with energy needs by the hydropower and thermoelectric in a coordinated way is called Planning Operating Hydrothermal Power Systems. The aim of this area is to find a political operative to provide electrical power to the system in a specified period with minimization of operating cost. This article proposes a computational tool for solving the planning problem. In addition, this article will be introducing a methodology to find new transfer points between reservoirs increasing energy production in hydroelectric power plants cascade systems. The computational tool proposed in this article applies: i) genetic algorithms to optimize the water transfer and operation of hydroelectric plants systems; and ii) Ant Colony algorithm to find the trajectory with the least energy pumping for the construction of pipes transfer between reservoirs considering the topography of the region. The computational tool has a database consisting of 35 hydropower plants and 41 reservoirs, which are part of the southeastern Brazilian system, which has been implemented in an individualized way.

Keywords: ant colony system, genetic algorithms, hydroelectric, hydrothermal systems, optimization, water transfer between rivers

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Authors: Rejane Maria P. da Silva, Mariana X. Milagre, João Victor de S. Araujo, Leandro A. de Oliveira, Renato A. Antunes, Isolda Costa

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The Al-Cu-Li alloys are advanced materials for aerospace application because of their interesting mechanical properties and low density when compared with conventional Al-alloys. However, Al-Cu-Li alloys are susceptible to localized corrosion. The near-surface deformed layer (NSDL) induced by the rolling process during the production of the alloy and its removal by polishing can influence on the corrosion susceptibility of these alloys. In this work, the influence of surface preparation effects on the electrochemical activity of AA2098-T351 (Al–Cu–Li alloy) was investigated using a correlation between surface chemistry, microstructure, and electrochemical activity. Two conditions were investigated, polished and as-received surfaces of the alloy. The morphology of the two types of surfaces was investigated using confocal laser scanning microscopy (CLSM) and optical microscopy. The surface chemistry was analyzed by X-ray Photoelectron Spectroscopy (XPS) and energy dispersive X-ray spectroscopy (EDS). Global electrochemical techniques (potentiodynamic polarization and EIS technique) and a local electrochemical technique (Localized Electrochemical Impedance Spectroscopy-LEIS) were used to examine the electrochemical activity of the surfaces. The results obtained in this study showed that in the as-received surface, the near-surface deformed layer (NSDL), which is composed of Mg-rich bands, influenced the electrochemical behavior of the alloy. The results showed higher electrochemical activity to the polished surface condition compared to the as-received one.

Keywords: Al-Cu-Li alloys, surface preparation effects, electrochemical techniques, localized corrosion

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Authors: Ali Allahverdi

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The m-machine no-wait flowshop scheduling problem is addressed in this paper. The objective is to minimize total completion time subject to the constraint that the makespan value is not greater than a certain value. Setup times are treated as separate from processing times. Several recent algorithms are adapted and proposed for the problem. An extensive computational analysis has been conducted for the evaluation of the proposed algorithms. The computational analysis indicates that the best proposed algorithm performs significantly better than the earlier existing best algorithm.

Keywords: scheduling, no-wait flowshop, algorithm, setup times, total completion time, makespan

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Authors: Alireza Rafie Boldaji, Ahmad Saboonchi

Abstract:

Chokes are commonly used in oil and gas production systems. A choke is a restriction basically designed to control flow rates of oil and gas wells, to prevent the downstream disturbances from propagating upstream (critical flow), and to protect the surface equipment facilities against slugging at high flowing pressures. There are different methods to calculate the multiphase flow rate, one of the multiphase flow measurement methods is the separation and measurement by on¬e-phaseFlow meter, another common method is the use of movable separator, their operations are very labor-intensive and costly. The current method used is based on the flow differential pressure on both sides of choke. Three groups of correlations describing two-phase flow through wellhead chokes were examined. The first group involved simple empirical equations similar to those of Gilbert, the second group comprised derived equations of two-phase flow incorporating PVT properties, and third group is computational method. In the article we calculate the flow of oil and gas through choke with simulation of this two phase flow bye computational fluid dynamic method, we use Ansys- fluent for this simulation and finally compared results of computational simulation whit empirical equations, the results show good agreement between experimental and numerical results.

Keywords: CFD, two-phase, choke, critical

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Authors: Ben Khayut, Lina Fabri, Maya Avikhana

Abstract:

The models of the modern Artificial Narrow Intelligence (ANI) cannot: a) independently and continuously function without of human intelligence, used for retraining and reprogramming the ANI’s models, and b) think, understand, be conscious, cognize, infer, and more in state of Uncertainty, and changes in situations, and environmental objects. To eliminate these shortcomings and build a new generation of Artificial Intelligence systems, the paper proposes a Conception, Model, and Method of Computational Psycholinguistic Cognitive Situational-Fuzzy Self-Controlled Brain and Mind System (CPCSFSCBMSUU) using a neural network as its computational memory, operating under uncertainty, and activating its functions by perception, identification of real objects, fuzzy situational control, forming images of these objects, modeling their psychological, linguistic, cognitive, and neural values of properties and features, the meanings of which are identified, interpreted, generated, and formed taking into account the identified subject area, using the data, information, knowledge, and images, accumulated in the Memory. The functioning of the CPCSFSCBMSUU is carried out by its subsystems of the: fuzzy situational control of all processes, computational perception, identifying of reactions and actions, Psycholinguistic Cognitive Fuzzy Logical Inference, Decision making, Reasoning, Systems Thinking, Planning, Awareness, Consciousness, Cognition, Intuition, Wisdom, analysis and processing of the psycholinguistic, subject, visual, signal, sound and other objects, accumulation and using the data, information and knowledge in the Memory, communication, and interaction with other computing systems, robots and humans in order of solving the joint tasks. To investigate the functional processes of the proposed system, the principles of Situational Control, Fuzzy Logic, Psycholinguistics, Informatics, and modern possibilities of Data Science were applied. The proposed self-controlled System of Brain and Mind is oriented on use as a plug-in in multilingual subject Applications.

Keywords: computational brain, mind, psycholinguistic, system, under uncertainty

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Authors: Anna Piasek, Anna Szymkiewicz, Gabriela Wiktor, Jolanta Pulit-Prociak, Marcin Banach

Abstract:

Carbon dots (CDs) have great potential for application in many fields of science. They are characterized by fluorescent properties that can be manipulated. The nanomaterial has many advantages in addition to its unique properties. CDs may be obtained easily, and they undergo surface functionalization in a simple way. In addition, there is a wide range of raw materials that can be used for their synthesis. An interesting possibility is the use of numerous waste materials of natural origin. In the research presented here, the synthesis of CDs was carried out according to the principles of Green chemistry. Beet molasses was used as a natural raw material. It has a high sugar content. This makes it an excellent high-carbon precursor for obtaining CDs. To increase the fluorescence effect, we modified the surface of CDs with silver (Ag-CDs) nanoparticles. The process of obtaining CQD was based on the hydrothermal method by applying microwave radiation. Silver nanoparticles were formed via the chemical reduction method. The synthesis plans were performed on the Design of the Experimental method (DoE). Variable process parameters such as concentration of beet molasses, temperature and concentration of nanosilver were used in these syntheses. They affected the obtained properties and particle parameters. The Ag-CDs were analyzed by UV-vis spectroscopy. The fluorescence properties and selection of the appropriate excitation light wavelength were performed by spectrofluorimetry. Particle sizes were checked using the DLS method. The influence of the input parameters on the obtained results was also studied.

Keywords: fluorescence, modification, nanosilver, molasses, Green chemistry, carbon dots

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Authors: Wenyu Guo, Malachy O’Rourke, Mark Bowkett, Michael Gilchrist

Abstract:

Many devices for real-time monitoring of surface water have been developed in the past few years to provide early warning of pollutions and so to decrease the risk of environmental pollution efficiently. One of the most common methodologies used in the detection system is a colorimetric process, in which a container with fixed volume is filled with target ions and reagents to combine a colorimetric dye. The colorimetric ions can sensitively absorb a specific-wavelength radiation beam, and its absorbance rate is proportional to the concentration of the fully developed product, indicating the concentration of target nutrients in the pre-mixed water samples. In order to achieve precise and rapid detection effect, channels with dimensions in the order of micrometers, i.e., microfluidic systems have been developed and introduced into these diagnostics studies. Microfluidics technology largely reduces the surface to volume ratios and decrease the samples/reagents consumption significantly. However, species transport in such miniaturized channels is limited by the low Reynolds numbers in the regimes. Thus, the flow is extremely laminar state, and diffusion is the dominant mass transport process all over the regimes of the microfluidic channels. The objective of this present work has been to analyse the mixing effect and chemistry kinetics in a stop-flow microfluidic device measuring Nitride concentrations in fresh water samples. In order to improve the temporal resolution of the Nitride microfluidic sensor, we have used computational fluid dynamics to investigate the influence that the effectiveness of the mixing process between the sample and reagent within a microfluidic device exerts on the time to completion of the resulting chemical reaction. This computational approach has been complemented by physical experiments. The kinetics of the Griess reaction involving the conversion of sulphanilic acid to a diazonium salt by reaction with nitrite in acidic solution is set in the Laminar Finite-rate chemical reaction in the model. Initially, a methodology was developed to assess the degree of mixing of the sample and reagent within the device. This enabled different designs of the mixing channel to be compared, such as straight, square wave and serpentine geometries. Thereafter, the time to completion of the Griess reaction within a straight mixing channel device was modeled and the reaction time validated with experimental data. Further simulations have been done to compare the reaction time to effective mixing within straight, square wave and serpentine geometries. Results show that square wave channels can significantly improve the mixing effect and provides a low standard deviations of the concentrations of nitride and reagent, while for straight channel microfluidic patterns the corresponding values are 2-3 orders of magnitude greater, and consequently are less efficiently mixed. This has allowed us to design novel channel patterns of micro-mixers with more effective mixing that can be used to detect and monitor levels of nutrients present in water samples, in particular, Nitride. Future generations of water quality monitoring and diagnostic devices will easily exploit this technology.

Keywords: nitride detection, computational fluid dynamics, chemical kinetics, mixing effect

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Authors: Adekunle Taiwo Adenike, I. K. Ogundoyin

Abstract:

Lassa fever is a neglected tropical virus that has become a significant public health issue in Nigeria, with the country having the greatest burden in Africa. This paper presents a Geo-Computational Model for Analysis and Prediction of Lassa Fever Dynamics and Outbreaks in Nigeria. The model investigates the dynamics of the virus with respect to environmental factors and human populations. It confirms the role of the rodent host in virus transmission and identifies how climate and human population are affected. The proposed methodology is carried out on a Linux operating system using the OSGeoLive virtual machine for geographical computing, which serves as a base for spatial ecology computing. The model design uses Unified Modeling Language (UML), and the performance evaluation uses machine learning algorithms such as random forest, fuzzy logic, and neural networks. The study aims to contribute to the control of Lassa fever, which is achievable through the combined efforts of public health professionals and geocomputational and machine learning tools. The research findings will potentially be more readily accepted and utilized by decision-makers for the attainment of Lassa fever elimination.

Keywords: geo-computational model, lassa fever dynamics, lassa fever, outbreak prediction, nigeria

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