Search results for: Chemical reaction optimization
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 3360

Search results for: Chemical reaction optimization

1740 Simulation of Polymeric Precursors Production from Wine Industrial Organic Wastes

Authors: Tanapoom Phuncharoen, Tawiwat Sriwongsa, Kanita Boonruang, Apichit Svang-ariyaskul

Abstract:

The production of Dimethyl acetal, Isovaleradehyde and Pyridine were simulated using Aspen Plus simulation. Upgrading cleaning water from wine industrial production is the main objective of the project. The winery waste composes of Acetaldehyde, Methanol, Ethyl Acetate, 1-propanol, water, iso-amyl alcohol and iso-butyl alcohol. The project is separated into three parts; separation, reaction, and purification. Various processes were considered to maximize the profit along with obtaining high purity and recovery of each component with optimum heat duty. The results show a significant value of the product with purity more than 75% and recovery over 98%.

Keywords: Dimethyl acetal, Pyridine, wine, Aspen Plus, Isovaleradehyde, polymeric precursors.

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1739 Preparation of Heterogeneous Ferrite Catalysts and Their Application for Fenton-Like Oxidation of Radioactive Organic Wastewater

Authors: Hsien T. Hsieh, Chao R. Chen, Li C. Chuang, Chin C. Shen

Abstract:

Fenton oxidation technology is the general strategy for the treatment of organic compounds-contained wastewater. However, a considerable amount of ferric sludge was produced during the Fenton process as secondary wastes, which were needed to be further removed from the effluent and treated. In this study, heterogeneous catalysts based on ferrite oxide (Cu-Fe-Ce-O) were synthesized and characterized, and their application for Fenton-like oxidation of simulated and actual radioactive organic wastewater was investigated. The results of TOC decomposition efficiency around 54% ~ 99% were obtained when the catalyst loading, H2O2 loading, pH, temperature, and reaction time were controlled. In this case, no secondary wastes formed and the given catalysts were able to be separated by magnetic devices and reused again.

Keywords: Fenton, oxidation, heterogeneous catalyst, wastewater.

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1738 Techniques for Reliability Evaluation in Distribution System Planning

Authors: T. Lantharthong, N. Phanthuna

Abstract:

This paper presents reliability evaluation techniques which are applied in distribution system planning studies and operation. Reliability of distribution systems is an important issue in power engineering for both utilities and customers. Reliability is a key issue in the design and operation of electric power distribution systems and load. Reliability evaluation of distribution systems has been the subject of many recent papers and the modeling and evaluation techniques have improved considerably.

Keywords: Reliability Evaluation, Optimization Technique, Reliability Indices

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1737 Rapid Detection System of Airborne Pathogens

Authors: Shigenori Togashi, Kei Takenaka

Abstract:

We developed new processes which can collect and detect rapidly airborne pathogens such as the avian flu virus for the pandemic prevention. The fluorescence antibody technique is known as one of high-sensitive detection methods for viruses, but this needs up to a few hours to bind sufficient fluorescence dyes to viruses for detection. In this paper, we developed a mist-labeling can detect substitution viruses in a short time to improve the binding rate of fluorescent dyes and substitution viruses by the micro reaction process. Moreover, we developed the rapid detection system with the above “mist labeling”. The detection system set with a sampling bag collecting patient’s breath and a cartridge can detect automatically pathogens within 10 minutes.

Keywords: Viruses, Sampler, Mist, Detection, Fluorescent dyes, Microreaction.

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1736 Design of a 4-DOF Robot Manipulator with Optimized Algorithm for Inverse Kinematics

Authors: S. Gómez, G. Sánchez, J. Zarama, M. Castañeda Ramos, J. Escoto Alcántar, J. Torres, A. Núñez, S. Santana, F. Nájera, J. A. Lopez

Abstract:

This paper shows in detail the mathematical model of direct and inverse kinematics for a robot manipulator (welding type) with four degrees of freedom. Using the D-H parameters, screw theory, numerical, geometric and interpolation methods, the theoretical and practical values of the position of robot were determined using an optimized algorithm for inverse kinematics obtaining the values of the particular joints in order to determine the virtual paths in a relatively short time.

Keywords: Kinematics, degree of freedom, optimization, robot manipulator.

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1735 Ziegler Nichols Based Integral Proportional Controller for Superheated Steam Temperature Control System

Authors: Amil Daraz, Suheel Abdullah Malik, Tahir Saleem, Sajid Ali Bhati

Abstract:

In this paper, Integral Proportional (I-P) controller is employed for superheated steam temperature control system. The Ziegler-Nichols (Z-N) method is used for the tuning of I-P controller. The performance analysis of Z-N based I-P controller is assessed on superheated steam system of 500-MW boiler. The comparison of transient response parameters such as rise time, settling time, and overshoot is made with Z-N based Proportional Integral (PI) controller. It is observed from the results that Z-N based I-P controller completely eliminates the overshoot in the output response.

Keywords: Superheated steam, process reaction curve, PI and I-P controller, Ziegler-Nichols tuning.

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1734 Investigation of Pre-Treatment Parameters of Rye and Triticale for Bioethanol Production

Authors: Algirdas Jasinskas, Egidijus Šarauskis, Raimondas Šarauskis, Antanas Sakalauskas

Abstract:

This paper presents the new results of energy plant – rye and triticale at yellow ripeness and ripe, pre-treatment in high pressure steam reactor and monosaccharide extraction. There were investigated the influence of steam pressure (20 to 22 bar), retention duration (180 to 240 s) and catalytic sulphuric acid concentration strength (0 to 0.5 %) on the pre-treatment process, contents of monosaccharides (glucose, arabinose, xylose, mannose) and undesirable by-compounds (furfural and HMF) in the reactor. The study has determined that the largest amount of monosaccharides (37.2 % of glucose, 2.7 % of arabinose, 8.4 % of xylose, and 1.3 % of mannose) was received in the rye at ripe, the samples of which were mixed with 0.5 % concentration of catalytic sulphuric acid, and hydrolysed in the reactor, where the pressure was 20 bar, whereas the reaction time – 240 s.

Keywords: Bioethanol, Pre-treatment, Rye, Triticale.

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1733 Comparison of the Effects of Continuous Flow Microwave Pre-treatment with Different Intensities on the Anaerobic Digestion of Sewage Sludge for Sustainable Energy Recovery from Sewage Treatment Plant

Authors: D. Hephzibah, P. Kumaran, N. M. Saifuddin

Abstract:

Anaerobic digestion is a well-known technique for sustainable energy recovery from sewage sludge. However, sewage sludge digestion is restricted due to certain factors. Pre-treatment methods have been established in various publications as a promising technique to improve the digestibility of the sewage sludge and to enhance the biogas generated which can be used for energy recovery. In this study, continuous flow microwave (MW) pre-treatment with different intensities were compared by using 5 L semi-continuous digesters at a hydraulic retention time of 27 days. We focused on the effects of MW at different intensities on the sludge solubilization, sludge digestibility, and biogas production of the untreated and MW pre-treated sludge. The MW pre-treatment demonstrated an increase in the ratio of soluble chemical oxygen demand to total chemical oxygen demand (sCOD/tCOD) and volatile fatty acid (VFA) concentration. Besides that, the total volatile solid (TVS) removal efficiency and tCOD removal efficiency also increased during the digestion of the MW pre-treated sewage sludge compared to the untreated sewage sludge. Furthermore, the biogas yield also subsequently increases due to the pre-treatment effect. A higher MW power level and irradiation time generally enhanced the biogas generation which has potential for sustainable energy recovery from sewage treatment plant. However, the net energy balance tabulation shows that the MW pre-treatment leads to negative net energy production.

Keywords: Anaerobic digestion, biogas, microwave pre-treatment, sewage sludge.

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1732 Synthesis and Performance of Polyamide Forward Osmosis Membrane for Natural Organic Matter (NOM) Removal

Authors: M. N. Abu Seman, L. M. Kei, M. A. Yusoff

Abstract:

Forward Osmosis (FO) polyamide thin-film composite membranes have been prepared by interfacial polymerization using commercial UF polyethersulfoneas membrane support. Different interfacial polymerization times (10s, 30s and 60s) in the organic solution containing trimesoyl chloride (TMC) at constant m-phenylenediamine (MPD) concentration (2% w/v) were studied. The synthesized polyamide membranes then tested for treatment of natural organic matter (NOM) and compared to commercial Cellulose TriAcetate (CTA) membrane. It was found that membrane prepared with higher reaction time (30s and 60s) exhibited better membrane performance (flux and humic acid removal) over commercial CTA membrane.

Keywords: Cellulose Triacetate, Forward Osmosis, Humic Acid, Polyamide.

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1731 Performance Comparison of Different Regression Methods for a Polymerization Process with Adaptive Sampling

Authors: Florin Leon, Silvia Curteanu

Abstract:

Developing complete mechanistic models for polymerization reactors is not easy, because complex reactions occur simultaneously; there is a large number of kinetic parameters involved and sometimes the chemical and physical phenomena for mixtures involving polymers are poorly understood. To overcome these difficulties, empirical models based on sampled data can be used instead, namely regression methods typical of machine learning field. They have the ability to learn the trends of a process without any knowledge about its particular physical and chemical laws. Therefore, they are useful for modeling complex processes, such as the free radical polymerization of methyl methacrylate achieved in a batch bulk process. The goal is to generate accurate predictions of monomer conversion, numerical average molecular weight and gravimetrical average molecular weight. This process is associated with non-linear gel and glass effects. For this purpose, an adaptive sampling technique is presented, which can select more samples around the regions where the values have a higher variation. Several machine learning methods are used for the modeling and their performance is compared: support vector machines, k-nearest neighbor, k-nearest neighbor and random forest, as well as an original algorithm, large margin nearest neighbor regression. The suggested method provides very good results compared to the other well-known regression algorithms.

Keywords: Adaptive sampling, batch bulk methyl methacrylate polymerization, large margin nearest neighbor regression, machine learning.

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1730 Size Control of Nanoparticles Using a Microfluidic Device

Authors: Shigenori Togashi, Erika Katayama, Mitsuhiro Matsuzawa

Abstract:

We have developed a microfluidic device system for the continuous producting of nanoparticles, and we have clarified the relationship between the mixing performance of reactors and the particle size. First, we evaluated the mixing performance of reactors by carring out the Villermaux–Dushman reaction and determined the experimental conditions for producing AgCl nanoparticles. Next, we produced AgCl nanoparticles and evaluated the mixing performance and the particle size. We found that as the mixing performance improves the size of produced particles decreases and the particle size distribution becomes sharper. We produced AgCl nanoparticles with a size of 86 nm using the microfluidic device that had the best mixing performance among the three reactors we tested in this study; the coefficient of variation (Cv) of the size distribution of the produced nanoparticles was 26.1%.

Keywords: Microfluidic, Mixing, Nanoparticle, Silver Chloride.

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1729 Design of Digital Differentiator to Optimize Relative Error

Authors: Vinita V. Sondur, Vilas B. Sondur, Narasimha H. Ayachit

Abstract:

It is observed that the Weighted least-square (WLS) technique, including the modifications, results in equiripple error curve. The resultant error as a percent of the ideal value is highly non-uniformly distributed over the range of frequencies for which the differentiator is designed. The present paper proposes a modification to the technique so that the optimization procedure results in lower maximum relative error compared to the ideal values. Simulation results for first order as well as higher order differentiators are given to illustrate the excellent performance of the proposed method.

Keywords: Differentiator, equiripple, error distribution, relative error.

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1728 In Search of Excellence – Google vs Baidu

Authors: Linda, Sau-ling LAI

Abstract:

This paper compares the search engine marketing strategies adopted in China and the Western countries through two illustrative cases, namely, Google and Baidu. Marketers in the West use search engine optimization (SEO) to rank their sites higher for queries in Google. Baidu, however, offers paid search placement, or the selling of engine results for particular keywords to the higher bidders. Whereas Google has been providing innovative services ranging from Google Map to Google Blog, Baidu remains focused on search services – the one that it does best. The challenges and opportunities of the Chinese Internet market offered to global entrepreneurs are also discussed in the paper

Keywords: Search Engine, Web analytics, Google, Baidu

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1727 APPLE: Providing Absolute and Proportional Throughput Guarantees in Wireless LANs

Authors: Zhijie Ma, Qinglin Zhao, Hongning Dai, Huan Zhang

Abstract:

This paper proposes an APPLE scheme that aims at providing absolute and proportional throughput guarantees, and maximizing system throughput simultaneously for wireless LANs with homogeneous and heterogenous traffic. We formulate our objectives as an optimization problem, present its exact and approximate solutions, and prove the existence and uniqueness of the approximate solution. Simulations validate that APPLE scheme is accurate, and the approximate solution can well achieve the desired objectives already.

Keywords: IEEE 802.11e, throughput guarantee, priority.

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1726 A Universal Approach to Categorize Failures in Production

Authors: K. Knüppel, G. Meyer, P. Nyhuis

Abstract:

The increasing interconnectedness and complexity of  production processes raise the susceptibility of production systems to  failure. Therefore, the ability to respond quickly to failures is  increasingly becoming a competitive factor. The research project  "Sustainable failure management in manufacturing SMEs" is  developing a methodology to identify failures in the production and  select preventive and reactive measures in order to correct failures  and to establish sustainable failure management systems.

 

Keywords: Failure categorization, failure management, logistic performance, production optimization.

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1725 Simulation and Parameterization by the Finite Element Method of a C Shape Delectromagnet for Application in the Characterization of Magnetic Properties of Materials

Authors: A. A Velásquez, J.Baena

Abstract:

This article presents the simulation, parameterization and optimization of an electromagnet with the C–shaped configuration, intended for the study of magnetic properties of materials. The electromagnet studied consists of a C-shaped yoke, which provides self–shielding for minimizing losses of magnetic flux density, two poles of high magnetic permeability and power coils wound on the poles. The main physical variable studied was the static magnetic flux density in a column within the gap between the poles, with 4cm2 of square cross section and a length of 5cm, seeking a suitable set of parameters that allow us to achieve a uniform magnetic flux density of 1x104 Gaussor values above this in the column, when the system operates at room temperature and with a current consumption not exceeding 5A. By means of a magnetostatic analysis by the finite element method, the magnetic flux density and the distribution of the magnetic field lines were visualized and quantified. From the results obtained by simulating an initial configuration of electromagnet, a structural optimization of the geometry of the adjustable caps for the ends of the poles was performed. The magnetic permeability effect of the soft magnetic materials used in the poles system, such as low– carbon steel (0.08% C), Permalloy (45% Ni, 54.7% Fe) and Mumetal (21.2% Fe, 78.5% Ni), was also evaluated. The intensity and uniformity of the magnetic field in the gap showed a high dependence with the factors described above. The magnetic field achieved in the column was uniform and its magnitude ranged between 1.5x104 Gauss and 1.9x104 Gauss according to the material of the pole used, with the possibility of increasing the magnetic field by choosing a suitable geometry of the cap, introducing a cooling system for the coils and adjusting the spacing between the poles. This makes the device a versatile and scalable tool to generate the magnetic field necessary to perform magnetic characterization of materials by techniques such as vibrating sample magnetometry (VSM), Hall-effect, Kerr-effect magnetometry, among others. Additionally, a CAD design of the modules of the electromagnet is presented in order to facilitate the construction and scaling of the physical device.

Keywords: Electromagnet, Finite Elements Method, Magnetostatic, Magnetometry, Modeling.

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1724 An Evaluation of Algorithms for Single-Echo Biosonar Target Classification

Authors: Turgay Temel, John Hallam

Abstract:

A recent neurospiking coding scheme for feature extraction from biosonar echoes of various plants is examined with avariety of stochastic classifiers. Feature vectors derived are employedin well-known stochastic classifiers, including nearest-neighborhood,single Gaussian and a Gaussian mixture with EM optimization.Classifiers' performances are evaluated by using cross-validation and bootstrapping techniques. It is shown that the various classifers perform equivalently and that the modified preprocessing configuration yields considerably improved results.

Keywords: Classification, neuro-spike coding, non-parametricmodel, parametric model, Gaussian mixture, EM algorithm.

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1723 Parameters Estimation of Double Diode Solar Cell Model

Authors: M. R. AlRashidi, K. M. El-Naggar, M. F. AlHajri

Abstract:

A new technique based on Pattern search optimization is proposed for estimating different solar cell parameters in this paper. The estimated parameters are the generated photocurrent, saturation current, series resistance, shunt resistance, and ideality factor. The proposed approach is tested and validated using double diode model to show its potential. Performance of the developed approach is quite interesting which signifies its potential as a promising estimation tool.

Keywords: Solar Cell, Parameter Estimation, Pattern Search.

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1722 Vehicular Ad Hoc Network

Authors: S. Swapna Kumar

Abstract:

A Vehicular Ad-Hoc Network (VANET) is a mobile Ad-Hoc Network that provides connectivity moving device to fixed equipments. Such type of device is equipped with vehicle provides safety for the passengers. In the recent research areas of traffic management there observed the wide scope of design of new methodology of extension of wireless sensor networks and ad-hoc network principal for development of VANET technology. This paper provides the wide research view of the VANET and MANET concept for the researchers to contribute the better optimization technique for the development of effective and fast atomization technique for the large size of data exchange in this complex networks.

Keywords: Ad-Hoc, MANET, Sensors, Security, VANET

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1721 Poly(Lactic Acid) Based Flexible Films

Authors: Fathilah binti Ali, Jamarosliza Jamaluddin, Arun Kumar Upadhyay

Abstract:

Poly(lactic acid) (PLA) is a biodegradable polymer which has good mechanical properties, however, its brittleness limits its usage especially in packaging materials. Therefore, in this work, PLA based polyurethane films were prepared by synthesizing with different types of isocyanates; methylene diisocyanate (MDI) and hexamethylene diisocyanates (HDI). For this purpose, PLA based polyurethane must have good strength and flexibility. Therefore, polycaprolactone which has better flexibility were prepared with PLA. An effective way to endow polylactic acid with toughness is through chain-extension reaction of the polylactic acid pre-polymer with polycaprolactone used as chain extender. Polyurethane prepared from MDI showed brittle behaviour, while, polyurethane prepared from HDI showed flexibility at same concentrations.

Keywords: Biodegradable polymer, flexible, poly(lactic acid), polyurethane.

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1720 Analysis of the Loaded Gait Subjected to the Trunk Flexion Change

Authors: Ji-il Park, Donghan Koo, Hyungtae Seo, Jihyuk Park, Heewon Park, Sukyung Park, Kyung-Soo Kim, and Soohyun Kim

Abstract:

In the paper, the energetic features of the loaded gait are newly analyzed depending on the trunk flexion change. To investigate the loaded gait, walking experiments are performed for five subjects and, the ground reaction forces and kinematic data are measured. Based on these information, we compute the impulse, momentum and mechanical works done on the center of body mass, through the trunk flexion change. As a result, it is shown that the trunk flexion change does not affect the impulses and momentums during the step-to-step transition as well. However, the direction of the pre-collision momentum does change depending on the trunk flexion change, which is degenerated just after (or during) the collision period.

Keywords: Loaded gait, collision, impulse, gravity, heel strike, push-off, gait analysis.

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1719 Fast Depth Estimation with Filters

Authors: Yiming Nie, Tao Wu, Xiangjing An, Hangen He

Abstract:

Fast depth estimation from binocular vision is often desired for autonomous vehicles, but, most algorithms could not easily be put into practice because of the much time cost. We present an image-processing technique that can fast estimate depth image from binocular vision images. By finding out the lines which present the best matched area in the disparity space image, the depth can be estimated. When detecting these lines, an edge-emphasizing filter is used. The final depth estimation will be presented after the smooth filter. Our method is a compromise between local methods and global optimization.

Keywords: Depth estimation, image filters, stereo match.

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1718 The Concept and Practice of Good Governance in the European Union

Authors: Robert Grzeszczak

Abstract:

The article deals with one of the most significant issues concerning the functioning of the public sector in the European Union. The objectives of good governance were formulated by the EU itself and also the Scholars in reaction to the discussion that started a decade ago and concerned the role of the government in 21st century, the future of integration processes and globalization challenges in Europe. Currently, the concept of good governance is mainly associated with the improvement of management of public policies in the European Union, concerning both domestic and EU policies. However, it goes beyond the issues of state capacity and effectiveness of management. Good governance relates also to societal participation in the public administration and verification of decisions made in public authorities’ (including public administration). Indirectly, the concept and practice of good governance are connected to societal legitimisation of public bodies in the European Union.

Keywords: Good governance, Government, European law, European Union.

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1717 A New Stabilizing GPC for Nonminimum Phase LTI Systems Using Time Varying Weighting

Authors: Mahdi Yaghobi, Mohammad Haeri

Abstract:

In this paper, we show that the stability can not be achieved with current stabilizing MPC methods for some unstable processes. Hence we present a new method for stabilizing these processes. The main idea is to use a new time varying weighted cost function for traditional GPC. This stabilizes the closed loop system without adding soft or hard constraint in optimization problem. By studying different examples it is shown that using the proposed method, the closed-loop stability of unstable nonminimum phase process is achieved.

Keywords: GPC, Stability, Varying Weighting Coefficients.

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1716 Modeling of Catalyst Deactivation in Catalytic Wet Air Oxidation of Phenol in Fixed Bed Three-Phase Reactor

Authors: Akram Golestani, Mohammad Kazemeini, Farhad Khorasheh, Moslem Fattahi

Abstract:

Modeling and simulation of fixed bed three-phase catalytic reactors are considered for wet air catalytic oxidation of phenol to perform a comparative numerical analysis between tricklebed and packed-bubble column reactors. The modeling involves material balances both for the catalyst particle as well as for different fluid phases. Catalyst deactivation is also considered in a transient reactor model to investigate the effects of various parameters including reactor temperature on catalyst deactivation. The simulation results indicated that packed-bubble columns were slightly superior in performance than trickle beds. It was also found that reaction temperature was the most effective parameter in catalyst deactivation.

Keywords: Catalyst deactivation, Catalytic wet air oxidation, Trickle-bed, Wastewater.

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1715 Leaching of Flotation Concentrate of Oxide Copper Ore from Sepon Mine, Lao PDR

Authors: C. Rattanakawin, S. Vasailor

Abstract:

Acid leaching of flotation concentrate of oxide copper ore containing mainly of malachite was performed in a standard agitation tank with various parameters. The effects of solid to liquid ratio, sulfuric acid concentration, agitation speed, leaching temperature and time were examined to get proper conditions. The best conditions are 1:8 solid to liquid ratio, 10% concentration by weight, 250 rev/min, 30 oC and 5-min leaching time in respect. About 20% Cu grade assayed by atomic absorption technique with 98% copper recovery was obtained from these combined optimum conditions. Dissolution kinetics of the concentrate was approximated as a logarithmic function. As a result, the first-order reaction rate is suggested from this leaching study.

Keywords: Agitation leaching, dissolution kinetics, flotation concentrate, oxide copper ore, sulfuric acid.

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1714 Real-Time Visualization Using GPU-Accelerated Filtering of LiDAR Data

Authors: Sašo Pečnik, Borut Žalik

Abstract:

This paper presents a real-time visualization technique and filtering of classified LiDAR point clouds. The visualization is capable of displaying filtered information organized in layers by the classification attribute saved within LiDAR datasets. We explain the used data structure and data management, which enables real-time presentation of layered LiDAR data. Real-time visualization is achieved with LOD optimization based on the distance from the observer without loss of quality. The filtering process is done in two steps and is entirely executed on the GPU and implemented using programmable shaders.

Keywords: Filtering, graphics, level-of-details, LiDAR, realtime visualization.

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1713 Characteristic on Compressive Strength of Blast Slag and Fly Ash Hybrid Geopolymer Mortar

Authors: G. S. Ryu, K. T. Koh, H. Y. Kim, G. H. An, D. W. Seo

Abstract:

Geopolymer mortar is produced by alkaline activation of pozzolanic materials such as fly ground granulated blast-furnace slag (GGBFS) and fly ash (FA). Its unique reaction pathway facilitates rapid strength development in comparison with hydration of ordinary Portland cement (OPC). Geopolymer can be fabricated using various types and dosages of alkali-activator, which effectively gives a wider control over the performance of the final product. The present study investigates the effect of types of precursors and curing conditions on the fresh state and strength development characteristics of geopolymers, thereby comparatively exploring the effect of precursors from various sources of origin. The obtained result showed that the setting time and strength development of the specimens with the identical mix proportion but different precursors displayed significant variations.

Keywords: Alkali-activated material, blast furnace slag, fly ash, Flowability, strength development.

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1712 Accelerating Quantum Chemistry Calculations: Machine Learning for Efficient Evaluation of Electron-Repulsion Integrals

Authors: Nishant Rodrigues, Nicole Spanedda, Chilukuri K. Mohan, Arindam Chakraborty

Abstract:

A crucial objective in quantum chemistry is the computation of the energy levels of chemical systems. This task requires electron-repulsion integrals as inputs and the steep computational cost of evaluating these integrals poses a major numerical challenge in efficient implementation of quantum chemical software. This work presents a moment-based machine learning approach for the efficient evaluation of electron-repulsion integrals. These integrals were approximated using linear combinations of a small number of moments. Machine learning algorithms were applied to estimate the coefficients in the linear combination. A random forest approach was used to identify promising features using a recursive feature elimination approach, which performed best for learning the sign of each coefficient, but not the magnitude. A neural network with two hidden layers was then used to learn the coefficient magnitudes, along with an iterative feature masking approach to perform input vector compression, identifying a small subset of orbitals whose coefficients are sufficient for the quantum state energy computation. Finally, a small ensemble of neural networks (with a median rule for decision fusion) was shown to improve results when compared to a single network.

Keywords: Quantum energy calculations, atomic orbitals, electron-repulsion integrals, ensemble machine learning, random forests, neural networks, feature extraction.

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1711 The Path to Web Intelligence Maturity

Authors: Zeljko Panian

Abstract:

Web intelligence, if made personal, can fuel the process of building communications around the interests and preferences of each individual customer or prospect, by providing specific behavioral insights about each individual. To become fully efficient, Web intelligence must reach a stage of a high-level maturity, passing throughout a process that involves five steps: (1) Web site analysis; (2) Web site and advertising optimization; (3) Segment targeting; (4) Interactive marketing (online only); and (5) Interactive marketing (online and offline). Discussing these steps in detail, the paper uncovers the real gold mine that is personal-level Web intelligence.

Keywords: Web intelligence, web analytics, informationtechnology (IT), interactive marketing.

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