Search results for: Non-linear equation
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 1974

Search results for: Non-linear equation

54 Genetic Programming: Principles, Applications and Opportunities for Hydrological Modelling

Authors: Oluwaseun K. Oyebode, Josiah A. Adeyemo

Abstract:

Hydrological modelling plays a crucial role in the planning and management of water resources, most especially in water stressed regions where the need to effectively manage the available water resources is of critical importance. However, due to the complex, nonlinear and dynamic behaviour of hydro-climatic interactions, achieving reliable modelling of water resource systems and accurate projection of hydrological parameters are extremely challenging. Although a significant number of modelling techniques (process-based and data-driven) have been developed and adopted in that regard, the field of hydrological modelling is still considered as one that has sluggishly progressed over the past decades. This is majorly as a result of the identification of some degree of uncertainty in the methodologies and results of techniques adopted. In recent times, evolutionary computation (EC) techniques have been developed and introduced in response to the search for efficient and reliable means of providing accurate solutions to hydrological related problems. This paper presents a comprehensive review of the underlying principles, methodological needs and applications of a promising evolutionary computation modelling technique – genetic programming (GP). It examines the specific characteristics of the technique which makes it suitable to solving hydrological modelling problems. It discusses the opportunities inherent in the application of GP in water related-studies such as rainfall estimation, rainfall-runoff modelling, streamflow forecasting, sediment transport modelling, water quality modelling and groundwater modelling among others. Furthermore, the means by which such opportunities could be harnessed in the near future are discussed. In all, a case for total embracement of GP and its variants in hydrological modelling studies is made so as to put in place strategies that would translate into achieving meaningful progress as it relates to modelling of water resource systems, and also positively influence decision-making by relevant stakeholders.

Keywords: Computational modelling, evolutionary algorithms, genetic programming, hydrological modelling.

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53 Liquid Chromatography Microfluidics for Detection and Quantification of Urine Albumin Using Linear Regression Method

Authors: Patricia B. Cruz, Catrina Jean G. Valenzuela, Analyn N. Yumang

Abstract:

Nearly a hundred per million of the Filipino population is diagnosed with Chronic Kidney Disease (CKD). The early stage of CKD has no symptoms and can only be discovered once the patient undergoes urinalysis. Over the years, different methods were discovered and used for the quantification of the urinary albumin such as the immunochemical assays where most of these methods require large machinery that has a high cost in maintenance and resources, and a dipstick test which is yet to be proven and is still debated as a reliable method in detecting early stages of microalbuminuria. This research study involves the use of the liquid chromatography concept in microfluidic instruments with biosensor as a means of separation and detection respectively, and linear regression to quantify human urinary albumin. The researchers’ main objective was to create a miniature system that quantifies and detect patients’ urinary albumin while reducing the amount of volume used per five test samples. For this study, 30 urine samples of unknown albumin concentrations were tested using VITROS Analyzer and the microfluidic system for comparison. Based on the data shared by both methods, the actual vs. predicted regression were able to create a positive linear relationship with an R2 of 0.9995 and a linear equation of y = 1.09x + 0.07, indicating that the predicted values and actual values are approximately equal. Furthermore, the microfluidic instrument uses 75% less in total volume – sample and reagents combined, compared to the VITROS Analyzer per five test samples.

Keywords: Chronic kidney disease, microfluidics, linear regression, VITROS analyzer, urinary albumin.

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52 Large Eddy Simulation of Hydrogen Deflagration in Open Space and Vented Enclosure

Authors: T. Nozu, K. Hibi, T. Nishiie

Abstract:

This paper discusses the applicability of the numerical model for a damage prediction method of the accidental hydrogen explosion occurring in a hydrogen facility. The numerical model was based on an unstructured finite volume method (FVM) code “NuFD/FrontFlowRed”. For simulating unsteady turbulent combustion of leaked hydrogen gas, a combination of Large Eddy Simulation (LES) and a combustion model were used. The combustion model was based on a two scalar flamelet approach, where a G-equation model and a conserved scalar model expressed a propagation of premixed flame surface and a diffusion combustion process, respectively. For validation of this numerical model, we have simulated the previous two types of hydrogen explosion tests. One is open-space explosion test, and the source was a prismatic 5.27 m3 volume with 30% of hydrogen-air mixture. A reinforced concrete wall was set 4 m away from the front surface of the source. The source was ignited at the bottom center by a spark. The other is vented enclosure explosion test, and the chamber was 4.6 m × 4.6 m × 3.0 m with a vent opening on one side. Vent area of 5.4 m2 was used. Test was performed with ignition at the center of the wall opposite the vent. Hydrogen-air mixtures with hydrogen concentrations close to 18% vol. were used in the tests. The results from the numerical simulations are compared with the previous experimental data for the accuracy of the numerical model, and we have verified that the simulated overpressures and flame time-of-arrival data were in good agreement with the results of the previous two explosion tests.

Keywords: Deflagration, Large Eddy Simulation, Turbulent combustion, Vented enclosure.

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51 Estimation Model for Concrete Slump Recovery by Using Superplasticizer

Authors: Chaiyakrit Raoupatham, Ram Hari Dhakal, Chalermchai Wanichlamlert

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This paper aimed to introduce the solution of concrete slump recovery using chemical admixture type-F (superplasticizer, naphthalene base) to the practice in order to solve unusable concrete problem due to concrete loss its slump, especially for those tropical countries that have faster slump loss rate. In the other hand, randomly adding superplasticizer into concrete can cause concrete to segregate. Therefore, this paper also develops the estimation model used to calculate amount of second dose of superplasticizer need for concrete slump recovery. Fresh properties of ordinary Portland cement concrete with volumetric ratio of paste to void between aggregate (paste content) of 1.1-1.3 with water-cement ratio zone of 0.30 to 0.67 and initial superplasticizer (naphthalene base) of 0.25%-1.6% were tested for initial slump and slump loss for every 30 minutes for one and half hour by slump cone test. Those concretes with slump loss range from 10% to 90% were re-dosed and successfully recovered back to its initial slump. Slump after re-dosed was tested by slump cone test. From the result, it has been concluded that, slump loss was slower for those mix with high initial dose of superplasticizer due to addition of superplasticizer will disturb cement hydration. The required second dose of superplasticizer was affected by two major parameters, which were water-cement ratio and paste content, where lower water-cement ratio and paste content cause an increase in require second dose of superplasticizer. The amount of second dose of superplasticizer is higher as the solid content within the system is increase, solid can be either from cement particles or aggregate. The data was analyzed to form an equation use to estimate the amount of second dosage requirement of superplasticizer to recovery slump to its original.

Keywords: Estimation model, second superplasticizer dosage, slump loss, slump recovery.

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50 Computational Methods in Official Statistics with an Example on Calculating and Predicting Diabetes Mellitus [DM] Prevalence in Different Age Groups within Australia in Future Years, in Light of the Aging Population

Authors: D. Hilton

Abstract:

An analysis of the Australian Diabetes Screening Study estimated undiagnosed diabetes mellitus [DM] prevalence in a high risk general practice based cohort. DM prevalence varied from 9.4% to 18.1% depending upon the diagnostic criteria utilised with age being a highly significant risk factor. Utilising the gold standard oral glucose tolerance test, the prevalence of DM was 22-23% in those aged >= 70 years and <15% in those aged 40-59 years. Opportunistic screening in Australian general practice potentially can identify many persons with undiagnosed type 2 DM. An Australian Bureau of Statistics document published three years ago, reported the highest rate of DM in men aged 65-74 years [19%] whereas the rate for women was highest in those over 75 years [13%]. If you consider that the Australian Bureau of Statistics report in 2007 found that 13% of the population was over 65 years of age and that this will increase to 23-25% by 2056 with a further projected increase to 25-28% by 2101, obviously this information has to be factored into the equation when age related diabetes prevalence predictions are calculated. This 10-15% proportional increase of elderly persons within the population demographics has dramatic implications for the estimated number of elderly persons with DM in these age groupings. Computational methodology showing the age related demographic changes reported in these official statistical documents will be done showing estimates for 2056 and 2101 for different age groups. This has relevance for future diabetes prevalence rates and shows that along with many countries worldwide Australia is facing an increasing pandemic. In contrast Japan is expected to have a decrease in the next twenty years in the number of persons with diabetes.

Keywords: Epidemiological methods, aging, prevalence.

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49 Laplace Transformation on Ordered Linear Space of Generalized Functions

Authors: K. V. Geetha, N. R. Mangalambal

Abstract:

Aim. We have introduced the notion of order to multinormed spaces and countable union spaces and their duals. The topology of bounded convergence is assigned to the dual spaces. The aim of this paper is to develop the theory of ordered topological linear spaces La,b, L(w, z), the dual spaces of ordered multinormed spaces La,b, ordered countable union spaces L(w, z), with the topology of bounded convergence assigned to the dual spaces. We apply Laplace transformation to the ordered linear space of Laplace transformable generalized functions. We ultimately aim at finding solutions to nonhomogeneous nth order linear differential equations with constant coefficients in terms of generalized functions and comparing different solutions evolved out of different initial conditions. Method. The above aim is achieved by • Defining the spaces La,b, L(w, z). • Assigning an order relation on these spaces by identifying a positive cone on them and studying the properties of the cone. • Defining an order relation on the dual spaces La,b, L(w, z) of La,b, L(w, z) and assigning a topology to these dual spaces which makes the order dual and the topological dual the same. • Defining the adjoint of a continuous map on these spaces and studying its behaviour when the topology of bounded convergence is assigned to the dual spaces. • Applying the two-sided Laplace Transformation on the ordered linear space of generalized functions W and studying some properties of the transformation which are used in solving differential equations. Result. The above techniques are applied to solve non-homogeneous n-th order linear differential equations with constant coefficients in terms of generalized functions and to compare different solutions of the differential equation.

Keywords: Laplace transformable generalized function, positive cone, topology of bounded convergence

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48 Simulation of Soil-Pile Interaction of Steel Batter Piles Penetrated in Sandy Soil Subjected to Pull-Out Loads

Authors: Ameer A. Jebur, William Atherton, Rafid M. Alkhaddar, Edward Loffill

Abstract:

Superstructures like offshore platforms, tall buildings, transition towers, skyscrapers and bridges are normally designed to resist compression, uplift and lateral forces from wind waves, negative skin friction, ship impact and other applied loads. Better understanding and the precise simulation of the response of batter piles under the action of independent uplift loads is a vital topic and an area of active research in the field of geotechnical engineering. This paper investigates the use of finite element code (FEC) to examine the behaviour of model batter piles penetrated in dense sand, subjected to pull-out pressure by means of numerical modelling. The concept of the Winkler Model (beam on elastic foundation) has been used in which the interaction between the pile embedded depth and adjacent soil in the bearing zone is simulated by nonlinear p-y curves. The analysis was conducted on different pile slenderness ratios (lc⁄d) ranging from 7.5, 15.22 and 30 respectively. In addition, the optimum batter angle for a model steel pile penetrated in dense sand has been chosen to be 20° as this is the best angle for this simulation as demonstrated by other researcher published in literature. In this numerical analysis, the soil response is idealized as elasto-plastic and the model piles are described as elastic materials for the purpose of simulation. The results revealed that the applied loads affect the pullout pile capacity as well as the lateral pile response for dense sand together with varying shear strength parameters linked to the pile critical depth. Furthermore, the pile pull-out capacity increases with increasing the pile aspect ratios.

Keywords: Slenderness ratio, soil-pile interaction, winkler model (beam on elastic foundation), pull-out capacity.

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47 Modeling of Pulsatile Blood Flow in a Weak Magnetic Field

Authors: Chee Teck Phua, Gaëlle Lissorgues

Abstract:

Blood pulse is an important human physiological signal commonly used for the understanding of the individual physical health. Current methods of non-invasive blood pulse sensing require direct contact or access to the human skin. As such, the performances of these devices tend to vary with time and are subjective to human body fluids (e.g. blood, perspiration and skin-oil) and environmental contaminants (e.g. mud, water, etc). This paper proposes a simulation model for the novel method of non-invasive acquisition of blood pulse using the disturbance created by blood flowing through a localized magnetic field. The simulation model geometry represents a blood vessel, a permanent magnet, a magnetic sensor, surrounding tissues and air in 2-dimensional. In this model, the velocity and pressure fields in the blood stream are described based on Navier-Stroke equations and the walls of the blood vessel are assumed to have no-slip condition. The blood assumes a parabolic profile considering a laminar flow for blood in major artery near the skin. And the inlet velocity follows a sinusoidal equation. This will allow the computational software to compute the interactions between the magnetic vector potential generated by the permanent magnet and the magnetic nanoparticles in the blood. These interactions are simulated based on Maxwell equations at the location where the magnetic sensor is placed. The simulated magnetic field at the sensor location is found to assume similar sinusoidal waveform characteristics as the inlet velocity of the blood. The amplitude of the simulated waveforms at the sensor location are compared with physical measurements on human subjects and found to be highly correlated.

Keywords: Blood pulse, magnetic sensing, non-invasive measurement, magnetic disturbance.

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46 Thermal Performance of an Air Heating Storing System

Authors: Mohammed A. Elhaj, Jamal S. Yassin

Abstract:

Owing to the lack of synchronization between the solar energy availability and the heat demands in a specific application, the energy storing sub-system is necessary to maintain the continuity of thermal process. The present work is dealing with an active solar heating storing system in which an air solar collector is connected to storing unit where this energy is distributed and provided to the heated space in a controlled manner. The solar collector is a box type absorber where the air flows between a number of vanes attached between the collector absorber and the bottom plate. This design can improve the efficiency due to increasing the heat transfer area exposed to the flowing air, as well as the heat conduction through the metal vanes from the top absorbing surface. The storing unit is a packed bed type where the air is coming from the air collector and circulated through the bed in order to add/remove the energy through the charging / discharging processes, respectively. The major advantage of the packed bed storage is its high degree of thermal stratification. Numerical solution of the packed bed energy storage is considered through dividing the bed into a number of equal segments for the bed particles and solved the energy equation for each segment depending on the neighbor ones. The studied design and performance parameters in the developed simulation model including, particle size, void fraction, etc. The final results showed that the collector efficiency was fluctuated between 55%-61% in winter season (January) under the climatic conditions of Misurata in Libya. Maximum temperature of 52ºC is attained at the top of the bed while the lower one is 25ºC at the end of the charging process of hot air into the bed. This distribution can satisfy the required load for the most house heating in Libya.

Keywords: Solar energy, thermal process, performance, collector, packed bed, numerical analysis, simulation.

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45 Experimental Investigation of Heat Transfer and Flow of Nano Fluids in Horizontal Circular Tube

Authors: Abdulhassan Abd. K, Sattar Al-Jabair, Khalid Sultan

Abstract:

We have measured the pressure drop and convective heat transfer coefficient of water – based AL(25nm),AL2O3(30nm) and CuO(50nm) Nanofluids flowing through a uniform heated circular tube in the fully developed laminar flow regime. The experimental results show that the data for Nanofluids friction factor show a good agreement with analytical prediction from the Darcy's equation for single-phase flow. After reducing the experimental results to the form of Reynolds, Rayleigh and Nusselt numbers. The results show the local Nusselt number and temperature have distribution with the non-dimensional axial distance from the tube entry. Study decided that thenNanofluid as Newtonian fluids through the design of the linear relationship between shear stress and the rate of stress has been the study of three chains of the Nanofluid with different concentrations and where the AL, AL2O3 and CuO – water ranging from (0.25 - 2.5 vol %). In addition to measuring the four properties of the Nanofluid in practice so as to ensure the validity of equations of properties developed by the researchers in this area and these properties is viscosity, specific heat, and density and found that the difference does not exceed 3.5% for the experimental equations between them and the practical. The study also demonstrated that the amount of the increase in heat transfer coefficient for three types of Nano fluid is AL, AL2O3, and CuO – Water and these ratios are respectively (45%, 32%, 25%) with insulation and without insulation (36%, 23%, 19%), and the statement of any of the cases the best increase in heat transfer has been proven that using insulation is better than not using it. I have been using three types of Nano particles and one metallic Nanoparticle and two oxide Nanoparticle and a statement, whichever gives the best increase in heat transfer.

Keywords: Newtonian, NUR factor, Brownian motion

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44 Theoretical and Analytical Approaches for Investigating the Relations between Sediment Transport and Channel Shape

Authors: Nidal Hadadin

Abstract:

This study investigated the effect of cross sectional geometry on sediment transport rate. The processes of sediment transport are generally associated to environmental management, such as pollution caused by the forming of suspended sediment in the channel network of a watershed and preserving physical habitats and native vegetations, and engineering applications, such as the influence of sediment transport on hydraulic structures and flood control design. Many equations have been proposed for computing the sediment transport, the influence of many variables on sediment transport has been understood; however, the effect of other variables still requires further research. For open channel flow, sediment transport capacity is recognized to be a function of friction slope, flow velocity, grain size, grain roughness and form roughness, the hydraulic radius of the bed section and the type and quantity of vegetation cover. The effect of cross sectional geometry of the channel on sediment transport is one of the variables that need additional investigation. The width-depth ratio (W/d) is a comparative indicator of the channel shape. The width is the total distance across the channel and the depth is the mean depth of the channel. The mean depth is best calculated as total cross-sectional area divided by the top width. Channels with high W/d ratios tend to be shallow and wide, while channels with low (W/d) ratios tend to be narrow and deep. In this study, the effects of the width-depth ratio on sediment transport was demonstrated theoretically by inserting the shape factor in sediment continuity equation and analytically by utilizing the field data sets for Yalobusha River. It was found by utilizing the two approaches as a width-depth ratio increases the sediment transport decreases.

Keywords: Sediment transport, shape factor, hydraulicgeometry, flow discharge, width depth ratio.

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43 The Influencing Factors and the Approach to Enhance the Standard of E-Commerce for Small and Medium Enterprises in Bangkok

Authors: Wanida Suwunniponth

Abstract:

The objectives of this research paper were to study the influencing factors that contributed to the success of electronic commerce (e-commerce) and to study the approach to enhance the standard of e-commerce for small and medium enterprises (SME). The research paper focused the study on only sole proprietorship SMEs in Bangkok, Thailand. The factors contributed to the success of SME included business management, learning in the organization, business collaboration, and the quality of website. A quantitative and qualitative mixed research methodology was used. In terms of quantitative method, a questionnaire was used to collect data from 251 sole proprietorships. The System Equation Model (SEM) was utilized as the tool for data analysis. In terms of qualitative method, an in-depth interview, a dialogue with experts in the field of ecommerce for SMEs, and content analysis were used. By using the adjusted causal relationship structure model, it was revealed that the factors affecting the success of e-commerce for SMEs were found to be congruent with the empirical data. The hypothesis testing indicated that business management influenced the learning in the organization, the learning in the organization influenced business collaboration and the quality of the website, and these factors, in turn, influenced the success of SMEs. Moreover, the approach to enhance the standard of SMEs revealed that the majority of respondents wanted to enhance the standard of SMEs to a high level in the category of safety of e-commerce system, basic structure of e-commerce, development of staff potentials, assistance of budget and tax reduction, and law improvement regarding the e-commerce respectively.

Keywords: Electronic Commerce, Influencing Factors, Small and Medium Enterprises.

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42 Exploring Additional Intention Predictors within Dietary Behavior among Type 2 Diabetes

Authors: D. O. Omondi, M. K. Walingo, G. M. Mbagaya

Abstract:

Objective: This study explored the possibility of integrating Health Belief Concepts as additional predictors of intention to adopt a recommended diet-category within the Theory of Planned Behavior (TPB). Methods: The study adopted a Sequential Exploratory Mixed Methods approach. Qualitative data were generated on attitude, subjective norm, perceived behavioral control and perceptions on predetermined diet-categories including perceived susceptibility, perceived benefits, perceived severity and cues to action. Synthesis of qualitative data was done using constant comparative approach during phase 1. A survey tool developed from qualitative results was used to collect information on the same concepts across 237 legible Type 2 diabetics. Data analysis included use of Structural Equation Modeling in Analysis of Moment Structures to explore the possibility of including perceived susceptibility, perceived benefits, perceived severity and cues to action as additional intention predictors in a single nested model. Results: Two models-one nested based on the traditional TPB model {χ2=223.3, df = 77, p = .02, χ2/df = 2.9; TLI = .93; CFI =.91; RMSEA (90CI) = .090(.039, .146)} and the newly proposed Planned Behavior Health Belief Model (PBHB) {χ2 = 743.47, df = 301, p = .019; TLI = .90; CFI=.91; RMSEA (90CI) = .079(.031, .14)} passed the goodness of fit tests based on common fit indicators used. Conclusion: The newly developed PBHB Model ranked higher than the traditional TPB model with reference made to chi-square ratios (PBHB: χ2/df = 2.47; p=0.19 against TPB: χ2/df = 2.9, p=0.02). The integrated model can be used to motivate Type 2 diabetics towards healthy eating.

Keywords: Theory, intention, predictors, mixed methods design.

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41 Structural Behavior of Precast Foamed Concrete Sandwich Panel Subjected to Vertical In-Plane Shear Loading

Authors: Y. H. Mugahed Amran, Raizal S. M. Rashid, Farzad Hejazi, Nor Azizi Safiee, A. A. Abang Ali

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Experimental and analytical studies were accomplished to examine the structural behavior of precast foamed concrete sandwich panel (PFCSP) under vertical in-plane shear load. PFCSP full-scale specimens with total number of six were developed with varying heights to study an important parameter slenderness ratio (H/t). The production technique of PFCSP and the procedure of test setup were described. The results obtained from the experimental tests were analysed in the context of in-plane shear strength capacity, load-deflection profile, load-strain relationship, slenderness ratio, shear cracking patterns and mode of failure. Analytical study of finite element analysis was implemented and the theoretical calculations of the ultimate in-plane shear strengths using the adopted ACI318 equation for reinforced concrete wall were determined aimed at predicting the in-plane shear strength of PFCSP. The decrease in slenderness ratio from 24 to 14 showed an increase of 26.51% and 21.91% on the ultimate in-plane shear strength capacity as obtained experimentally and in FEA models, respectively. The experimental test results, FEA models data and theoretical calculation values were compared and provided a significant agreement with high degree of accuracy. Therefore, on the basis of the results obtained, PFCSP wall has the potential use as an alternative to the conventional load-bearing wall system.

Keywords: Deflection profiles, foamed concrete, load-strain relationships, precast foamed concrete sandwich panel, slenderness ratio, vertical in-plane shear strength capacity.

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40 Study of Equilibrium and Mass Transfer of Co- Extraction of Different Mineral Acids with Iron(III) from Aqueous Solution by Tri-n-Butyl Phosphate Using Liquid Membrane

Authors: Diptendu Das, Vikas Kumar Rahi, V. A. Juvekar, R. Bhattacharya

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Extraction of Fe(III) from aqueous solution using Trin- butyl Phosphate (TBP) as carrier needs a highly acidic medium (>6N) as it favours formation of chelating complex FeCl3.TBP. Similarly, stripping of Iron(III) from loaded organic solvents requires neutral pH or alkaline medium to dissociate the same complex. It is observed that TBP co-extracts acids along with metal, which causes reversal of driving force of extraction and iron(III) is re-extracted back from the strip phase into the feed phase during Liquid Emulsion Membrane (LEM) pertraction. Therefore, rate of extraction of different mineral acids (HCl, HNO3, H2SO4) using TBP with and without presence of metal Fe(III) was examined. It is revealed that in presence of metal acid extraction is enhanced. Determination of mass transfer coefficient of both acid and metal extraction was performed by using Bulk Liquid Membrane (BLM). The average mass transfer coefficient was obtained by fitting the derived model equation with experimentally obtained data. The mass transfer coefficient of the mineral acid extraction is in the order of kHNO3 = 3.3x10-6m/s > kHCl = 6.05x10-7m/s > kH2SO4 = 1.85x10-7m/s. The distribution equilibria of the above mentioned acids between aqueous feed solution and a solution of tri-n-butyl-phosphate (TBP) in organic solvents have been investigated. The stoichiometry of acid extraction reveals the formation of TBP.2HCl, HNO3.2TBP, and TBP.H2SO4 complexes. Moreover, extraction of Iron(III) by TBP in HCl aqueous solution forms complex FeCl3.TBP.2HCl while in HNO3 medium forms complex 3FeCl3.TBP.2HNO3

Keywords: Bulk Liquid Membrane (BLM) Transport, Iron(III) extraction, Tri-n-butyl Phosphate, Mass Transfer coefficient.

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39 Validation of the Linear Trend Estimation Technique for Prediction of Average Water and Sewerage Charge Rate Prices in the Czech Republic

Authors: Aneta Oblouková, Eva Vítková

Abstract:

The article deals with the issue of water and sewerage charge rate prices in the Czech Republic. The research is specifically focused on the analysis of the development of the average prices of water and sewerage charge rate in the Czech Republic in 1994-2021 and on the validation of the chosen methodology relevant for the prediction of the development of the average prices of water and sewerage charge rate in the Czech Republic. The research is based on data collection. The data for this research were obtained from the Czech Statistical Office. The aim of the paper is to validate the relevance of the mathematical linear trend estimate technique for the calculation of the predicted average prices of water and sewerage charge rates. The real values of the average prices of water and sewerage charge rates in the Czech Republic in 1994-2018 were obtained from the Czech Statistical Office and were converted into a mathematical equation. The same type of real data was obtained from the Czech Statistical Office for 2019-2021. Prediction of the average prices of water and sewerage charge rates in the Czech Republic in 2019-2021 was also calculated using a chosen method – a linear trend estimation technique. The values obtained from the Czech Statistical Office and the values calculated using the chosen methodology were subsequently compared. The research result is a validation of the chosen mathematical technique to be a suitable technique for this research.

Keywords: Czech Republic, linear trend estimation, price prediction, water and sewerage charge rate.

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38 Sliding Mode Power System Stabilizer for Synchronous Generator Stability Improvement

Authors: J. Ritonja, R. Brezovnik, M. Petrun, B. Polajžer

Abstract:

Many modern synchronous generators in power systems are extremely weakly damped. The reasons are cost optimization of the machine building and introduction of the additional control equipment into power systems. Oscillations of the synchronous generators and related stability problems of the power systems are harmful and can lead to failures in operation and to damages. The only useful solution to increase damping of the unwanted oscillations represents the implementation of the power system stabilizers. Power system stabilizers generate the additional control signal which changes synchronous generator field excitation voltage. Modern power system stabilizers are integrated into static excitation systems of the synchronous generators. Available commercial power system stabilizers are based on linear control theory. Due to the nonlinear dynamics of the synchronous generator, current stabilizers do not assure optimal damping of the synchronous generator’s oscillations in the entire operating range. For that reason the use of the robust power system stabilizers which are convenient for the entire operating range is reasonable. There are numerous robust techniques applicable for the power system stabilizers. In this paper the use of sliding mode control for synchronous generator stability improvement is studied. On the basis of the sliding mode theory, the robust power system stabilizer was developed. The main advantages of the sliding mode controller are simple realization of the control algorithm, robustness to parameter variations and elimination of disturbances. The advantage of the proposed sliding mode controller against conventional linear controller was tested for damping of the synchronous generator oscillations in the entire operating range. Obtained results show the improved damping in the entire operating range of the synchronous generator and the increase of the power system stability. The proposed study contributes to the progress in the development of the advanced stabilizer, which will replace conventional linear stabilizers and improve damping of the synchronous generators.

Keywords: Control theory, power system stabilizer, robust control, sliding mode control, stability, synchronous generator.

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37 Using Artificial Neural Network and Leudeking-Piret Model in the Kinetic Modeling of Microbial Production of Poly-β- Hydroxybutyrate

Authors: A.Qaderi, A. Heydarinasab, M. Ardjmand

Abstract:

Poly-β-hydroxybutyrate (PHB) is one of the most famous biopolymers that has various applications in production of biodegradable carriers. The most important strategy for enhancing efficiency in production process and reducing the price of PHB, is the accurate expression of kinetic model of products formation and parameters that are effective on it, such as Dry Cell Weight (DCW) and substrate consumption. Considering the high capabilities of artificial neural networks in modeling and simulation of non-linear systems such as biological and chemical industries that mainly are multivariable systems, kinetic modeling of microbial production of PHB that is a complex and non-linear biological process, the three layers perceptron neural network model was used in this study. Artificial neural network educates itself and finds the hidden laws behind the data with mapping based on experimental data, of dry cell weight, substrate concentration as input and PHB concentration as output. For training the network, a series of experimental data for PHB production from Hydrogenophaga Pseudoflava by glucose carbon source was used. After training the network, two other experimental data sets that have not intervened in the network education, including dry cell concentration and substrate concentration were applied as inputs to the network, and PHB concentration was predicted by the network. Comparison of predicted data by network and experimental data, indicated a high precision predicted for both fructose and whey carbon sources. Also in present study for better understanding of the ability of neural network in modeling of biological processes, microbial production kinetic of PHB by Leudeking-Piret experimental equation was modeled. The Observed result indicated an accurate prediction of PHB concentration by artificial neural network higher than Leudeking- Piret model.

Keywords: Kinetic Modeling, Poly-β-Hydroxybutyrate (PHB), Hydrogenophaga Pseudoflava, Artificial Neural Network, Leudeking-Piret

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36 Surface Thermodynamics Approach to Mycobacterium tuberculosis (M-TB) – Human Sputum Interactions

Authors: J. L. Chukwuneke, C. H. Achebe, S. N. Omenyi

Abstract:

This research work presents the surface thermodynamics approach to M-TB/HIV-Human sputum interactions. This involved the use of the Hamaker coefficient concept as a surface energetics tool in determining the interaction processes, with the surface interfacial energies explained using van der Waals concept of particle interactions. The Lifshitz derivation for van der Waals forces was applied as an alternative to the contact angle approach which has been widely used in other biological systems. The methodology involved taking sputum samples from twenty infected persons and from twenty uninfected persons for absorbance measurement using a digital Ultraviolet visible Spectrophotometer. The variables required for the computations with the Lifshitz formula were derived from the absorbance data. The Matlab software tools were used in the mathematical analysis of the data produced from the experiments (absorbance values). The Hamaker constants and the combined Hamaker coefficients were obtained using the values of the dielectric constant together with the Lifshitz Equation. The absolute combined Hamaker coefficients A132abs and A131abs on both infected and uninfected sputum samples gave the values of A132abs = 0.21631x10-21Joule for M-TB infected sputum and Ã132abs = 0.18825x10-21Joule for M-TB/HIV infected sputum. The significance of this result is the positive value of the absolute combined Hamaker coefficient which suggests the existence of net positive van der waals forces demonstrating an attraction between the bacteria and the macrophage. This however, implies that infection can occur. It was also shown that in the presence of HIV, the interaction energy is reduced by 13% conforming adverse effects observed in HIV patients suffering from tuberculosis.

Keywords: Absorbance, dielectric constant, Hamaker coefficient, Lifshitz formula, macrophage, Mycobacterium tuberculosis, Van der Waals forces.

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35 Seismic Behavior and Loss Assessment of High-Rise Buildings with Light Gauge Steel-Concrete Hybrid Structure

Authors: Bing Lu, Shuang Li, Hongyuan Zhou

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The steel-concrete hybrid structure has been extensively employed in high-rise buildings and super high-rise buildings. The light gauge steel-concrete hybrid structure, including light gauge steel structure and concrete hybrid structure, is a type of steel-concrete hybrid structure, which possesses some advantages of light gauge steel structure and concrete hybrid structure. The seismic behavior and loss assessment of three high-rise buildings with three different concrete hybrid structures were investigated through finite element software. The three concrete hybrid structures are reinforced concrete column-steel beam (RC-S) hybrid structure, concrete-filled steel tube column-steel beam (CFST-S) hybrid structure, and tubed concrete column-steel beam (TC-S) hybrid structure. The nonlinear time-history analysis of three high-rise buildings under 80 earthquakes was carried out. After simulation, it indicated that the seismic performances of three high-rise buildings were superior. Under extremely rare earthquakes, the maximum inter-story drifts of three high-rise buildings are significantly lower than 1/50. The inter-story drift and floor acceleration of high-rise building with CFST-S hybrid structure were bigger than those of high-rise buildings with RC-S hybrid structure, and smaller than those of high-rise building with TC-S hybrid structure. Then, based on the time-history analysis results, the post-earthquake repair cost ratio and repair time of three high-rise buildings were predicted through an economic performance analysis method proposed in FEMA-P58 report. Under frequent earthquakes, basic earthquakes and rare earthquakes, the repair cost ratio and repair time of three high-rise buildings were less than 5% and 15 days, respectively. Under extremely rare earthquakes, the repair cost ratio and repair time of high-rise buildings with TC-S hybrid structure were the most among three high rise buildings. Due to the advantages of CFST-S hybrid structure, it could be extensively employed in high-rise buildings subjected to earthquake excitations.

Keywords: seismic behavior, loss assessment, light gauge steel, concrete hybrid structure, high-rise building, time-history analysis

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34 Validation on 3D Surface Roughness Algorithm for Measuring Roughness of Psoriasis Lesion

Authors: M.H. Ahmad Fadzil, Esa Prakasa, Hurriyatul Fitriyah, Hermawan Nugroho, Azura Mohd Affandi, S.H. Hussein

Abstract:

Psoriasis is a widespread skin disease affecting up to 2% population with plaque psoriasis accounting to about 80%. It can be identified as a red lesion and for the higher severity the lesion is usually covered with rough scale. Psoriasis Area Severity Index (PASI) scoring is the gold standard method for measuring psoriasis severity. Scaliness is one of PASI parameter that needs to be quantified in PASI scoring. Surface roughness of lesion can be used as a scaliness feature, since existing scale on lesion surface makes the lesion rougher. The dermatologist usually assesses the severity through their tactile sense, therefore direct contact between doctor and patient is required. The problem is the doctor may not assess the lesion objectively. In this paper, a digital image analysis technique is developed to objectively determine the scaliness of the psoriasis lesion and provide the PASI scaliness score. Psoriasis lesion is modelled by a rough surface. The rough surface is created by superimposing a smooth average (curve) surface with a triangular waveform. For roughness determination, a polynomial surface fitting is used to estimate average surface followed by a subtraction between rough and average surface to give elevation surface (surface deviations). Roughness index is calculated by using average roughness equation to the height map matrix. The roughness algorithm has been tested to 444 lesion models. From roughness validation result, only 6 models can not be accepted (percentage error is greater than 10%). These errors occur due the scanned image quality. Roughness algorithm is validated for roughness measurement on abrasive papers at flat surface. The Pearson-s correlation coefficient of grade value (G) of abrasive paper and Ra is -0.9488, its shows there is a strong relation between G and Ra. The algorithm needs to be improved by surface filtering, especially to overcome a problem with noisy data.

Keywords: psoriasis, roughness algorithm, polynomial surfacefitting.

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33 Exploring the Relationships between Job Satisfaction, Work Engagement and Loyalty of Academic Staff

Authors: I. Ludviga, A. Kalvina

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This paper aims to link together the concepts of job satisfaction, work engagement, trust, job meaningfulness and loyalty to the organisation focusing on specific type of employment – academic jobs. The research investigates the relationships between job satisfaction, work engagement and loyalty as well as the impact of trust and job meaningfulness on the work engagement and loyalty. The survey was conducted in one of the largest Latvian higher education institutions and the sample was drawn from academic staff (n=326). Structured questionnaire with 44 reflective type questions was developed to measure the constructs. Data was analysed using SPSS and Smart-PLS software. Variance based structural equation modelling (PLS-SEM) technique was used to test the model and to predict the most important factors relevant to employee engagement and loyalty. The first order model included two endogenous constructs (loyalty and intention to stay and recommend to work in this organisation, and employee engagement), as well as six exogenous constructs (feeling of fair treatment and trust in management; career growth opportunities; compensation, pay and benefits; management; colleagues and teamwork; and finally job meaningfulness). Job satisfaction was developed as second order construct and both: first and second order models were designed for data analysis. It was found that academics are more engaged than satisfied with their work and main reason for that was found to be job meaningfulness, which is significant predictor for work engagement, but not for job satisfaction. Compensation is not significantly related to work engagement, but only to job satisfaction. Trust was not significantly related neither to engagement, nor to satisfaction, however, it appeared to be significant predictor of loyalty and intentions to stay with the University. Paper revealed academic jobs as specific kind of employment where employees can be more engaged than satisfied and highlighted the specific role of job meaningfulness in the University settings.

Keywords: Job satisfaction, job meaningfulness, higher education, work engagement.

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32 Image-Based UAV Vertical Distance and Velocity Estimation Algorithm during the Vertical Landing Phase Using Low-Resolution Images

Authors: Seyed-Yaser Nabavi-Chashmi, Davood Asadi, Karim Ahmadi, Eren Demir

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The landing phase of a UAV is very critical as there are many uncertainties in this phase, which can easily entail a hard landing or even a crash. In this paper, the estimation of relative distance and velocity to the ground, as one of the most important processes during the landing phase, is studied. Using accurate measurement sensors as an alternative approach can be very expensive for sensors like LIDAR, or with a limited operational range, for sensors like ultrasonic sensors. Additionally, absolute positioning systems like GPS or IMU cannot provide distance to the ground independently. The focus of this paper is to determine whether we can measure the relative distance and velocity of UAV and ground in the landing phase using just low-resolution images taken by a monocular camera. The Lucas-Konda feature detection technique is employed to extract the most suitable feature in a series of images taken during the UAV landing. Two different approaches based on Extended Kalman Filters (EKF) have been proposed, and their performance in estimation of the relative distance and velocity are compared. The first approach uses the kinematics of the UAV as the process and the calculated optical flow as the measurement. On the other hand, the second approach uses the feature’s projection on the camera plane (pixel position) as the measurement while employing both the kinematics of the UAV and the dynamics of variation of projected point as the process to estimate both relative distance and relative velocity. To verify the results, a sequence of low-quality images taken by a camera that is moving on a specifically developed testbed has been used to compare the performance of the proposed algorithm. The case studies show that the quality of images results in considerable noise, which reduces the performance of the first approach. On the other hand, using the projected feature position is much less sensitive to the noise and estimates the distance and velocity with relatively high accuracy. This approach also can be used to predict the future projected feature position, which can drastically decrease the computational workload, as an important criterion for real-time applications.

Keywords: Automatic landing, multirotor, nonlinear control, parameters estimation, optical flow.

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31 Comparison of Multivariate Adaptive Regression Splines and Random Forest Regression in Predicting Forced Expiratory Volume in One Second

Authors: P. V. Pramila, V. Mahesh

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Pulmonary Function Tests are important non-invasive diagnostic tests to assess respiratory impairments and provides quantifiable measures of lung function. Spirometry is the most frequently used measure of lung function and plays an essential role in the diagnosis and management of pulmonary diseases. However, the test requires considerable patient effort and cooperation, markedly related to the age of patients resulting in incomplete data sets. This paper presents, a nonlinear model built using Multivariate adaptive regression splines and Random forest regression model to predict the missing spirometric features. Random forest based feature selection is used to enhance both the generalization capability and the model interpretability. In the present study, flow-volume data are recorded for N= 198 subjects. The ranked order of feature importance index calculated by the random forests model shows that the spirometric features FVC, FEF25, PEF, FEF25-75, FEF50 and the demographic parameter height are the important descriptors. A comparison of performance assessment of both models prove that, the prediction ability of MARS with the `top two ranked features namely the FVC and FEF25 is higher, yielding a model fit of R2= 0.96 and R2= 0.99 for normal and abnormal subjects. The Root Mean Square Error analysis of the RF model and the MARS model also shows that the latter is capable of predicting the missing values of FEV1 with a notably lower error value of 0.0191 (normal subjects) and 0.0106 (abnormal subjects) with the aforementioned input features. It is concluded that combining feature selection with a prediction model provides a minimum subset of predominant features to train the model, as well as yielding better prediction performance. This analysis can assist clinicians with a intelligence support system in the medical diagnosis and improvement of clinical care.

Keywords: FEV1, Multivariate Adaptive Regression Splines Pulmonary Function Test, Random Forest.

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30 Data Centers’ Temperature Profile Simulation Optimized by Finite Elements and Discretization Methods

Authors: José Alberto García Fernández, Zhimin Du, Xinqiao Jin

Abstract:

Nowadays, data center industry faces strong challenges for increasing the speed and data processing capacities while at the same time is trying to keep their devices a suitable working temperature without penalizing that capacity. Consequently, the cooling systems of this kind of facilities use a large amount of energy to dissipate the heat generated inside the servers, and developing new cooling techniques or perfecting those already existing would be a great advance in this type of industry. The installation of a temperature sensor matrix distributed in the structure of each server would provide the necessary information for collecting the required data for obtaining a temperature profile instantly inside them. However, the number of temperature probes required to obtain the temperature profiles with sufficient accuracy is very high and expensive. Therefore, other less intrusive techniques are employed where each point that characterizes the server temperature profile is obtained by solving differential equations through simulation methods, simplifying data collection techniques but increasing the time to obtain results. In order to reduce these calculation times, complicated and slow computational fluid dynamics simulations are replaced by simpler and faster finite element method simulations which solve the Burgers‘ equations by backward, forward and central discretization techniques after simplifying the energy and enthalpy conservation differential equations. The discretization methods employed for solving the first and second order derivatives of the obtained Burgers‘ equation after these simplifications are the key for obtaining results with greater or lesser accuracy regardless of the characteristic truncation error.

Keywords: Burgers’ equations, CFD simulation, data center, discretization methods, FEM simulation, temperature profile.

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29 Expert Solutions to Affordable Housing Finance Challenges in Developing Economies

Authors: Timothy Akinwande, Eddie C. M. Hui

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Housing the urban poor has remained a challenge for many years across the world, especially in developing economies, despite the apparent research attention and policy interventions. It is apt to investigate the prevalent affordable housing (AH) provision challenges using unconventional approaches. It is pragmatic to thoroughly examine housing experts to provide supply-side solutions to AH challenges and investigate informal settlers to deduce solutions from AH demand viewpoints. This study, being the supply-side investigation of an ongoing research, interrogated housing experts to determine significant expert solutions. Focus group discussions and in-depth interviews were conducted with housing experts in Nigeria. Through descriptive, content, and systematic thematic analyses of data, major findings are that deliberate finance models designed for the urban poor are the most significant housing finance solution in developing economies. Other findings are that adequately implemented rent control policies, deliberate Public-Private Partnership (PPP) approaches like inclusionary housing and land-value capture, and urban renewal programs to enlighten and tutor the urban poor on how to earn more, spend wisely, and invest in their own better housing will effectively solve AH finance challenges. Study findings are informative for the best approaches to achieve effective, AH finance for the urban poor in Nigeria, which is indispensable for the achievement of sustainable development goals. This research’s originality lies in the exploration of experts’ opinions in relation to AH finance to produce an equation model of critical solutions to AH finance challenges. Study data are useful resources for future pro-poor housing studies. This study makes housing policy-oriented recommendations toward effective, AH for the urban poor in developing countries.

Keywords: Affordable housing, effective affordable housing, housing policy, housing research, sustainable development, urban poor.

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28 Influence of Organic Modifier Loading on Particle Dispersion of Biodegradable Polycaprolactone/Montmorillonite Nanocomposites

Authors: O. I. H. Dimitry, N. A. Mansour, A. L. G. Saad

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Natural sodium montmorillonite (NaMMT), Cloisite Na+ and two organophilic montmorillonites (OMMTs), Cloisites 20A and 15A were used. Polycaprolactone (PCL)/MMT composites containing 1, 3, 5, and 10 wt% of Cloisite Na+ and PCL/OMMT nanocomposites containing 5 and 10 wt% of Cloisites 20A and 15A were prepared via solution intercalation technique to study the influence of organic modifier loading on particle dispersion of PCL/ NaMMT composites. Thermal stabilities of the obtained composites were characterized by thermal analysis using the thermogravimetric analyzer (TGA) which showed that in the presence of nitrogen flow the incorporation of 5 and 10 wt% of filler brings some decrease in PCL thermal stability in the sequence: Cloisite Na+>Cloisite 15A > Cloisite 20A, while in the presence of air flow these fillers scarcely influenced the thermoxidative stability of PCL by slightly accelerating the process. The interaction between PCL and silicate layers was studied by Fourier transform infrared (FTIR) spectroscopy which confirmed moderate interactions between nanometric silicate layers and PCL segments. The electrical conductivity (σ) which describes the ionic mobility of the systems was studied as a function of temperature and showed that σ of PCL was enhanced on increasing the modifier loading at filler content of 5 wt%, especially at higher temperatures in the sequence: Cloisite Na+<Cloisite 20A<Cloisite 15A, and was then decreased to some extent with a further increase to 10 wt%. The activation energy Eσ obtained from the dependency of σ on temperature using Arrhenius equation was found to be lowest for the nanocomposite containing 5 wt% of Cloisite 15A. The dispersed behavior of clay in PCL matrix was evaluated by X-ray diffraction (XRD) and scanning electron microscopy (SEM) analyses which revealed partial intercalated structures in PCL/NaMMT composites and semi-intercalated/semi-exfoliated structures in PCL/OMMT nanocomposites containing 5 wt% of Cloisite 20A or Cloisite 15A.

Keywords: Polycaprolactone, organoclay, nanocomposite, montmorillonite, electrical conductivity, activation energy, exfoliation, intercalation.

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27 Value Index, a Novel Decision Making Approach for Waste Load Allocation

Authors: E. Feizi Ashtiani, S. Jamshidi, M.H Niksokhan, A. Feizi Ashtiani

Abstract:

Waste load allocation (WLA) policies may use multiobjective optimization methods to find the most appropriate and sustainable solutions. These usually intend to simultaneously minimize two criteria, total abatement costs (TC) and environmental violations (EV). If other criteria, such as inequity, need for minimization as well, it requires introducing more binary optimizations through different scenarios. In order to reduce the calculation steps, this study presents value index as an innovative decision making approach. Since the value index contains both the environmental violation and treatment costs, it can be maximized simultaneously with the equity index. It implies that the definition of different scenarios for environmental violations is no longer required. Furthermore, the solution is not necessarily the point with minimized total costs or environmental violations. This idea is testified for Haraz River, in north of Iran. Here, the dissolved oxygen (DO) level of river is simulated by Streeter-Phelps equation in MATLAB software. The WLA is determined for fish farms using multi-objective particle swarm optimization (MOPSO) in two scenarios. At first, the trade-off curves of TC-EV and TC-Inequity are plotted separately as the conventional approach. In the second, the Value-Equity curve is derived. The comparative results show that the solutions are in a similar range of inequity with lower total costs. This is due to the freedom of environmental violation attained in value index. As a result, the conventional approach can well be replaced by the value index particularly for problems optimizing these objectives. This reduces the process to achieve the best solutions and may find better classification for scenario definition. It is also concluded that decision makers are better to focus on value index and weighting its contents to find the most sustainable alternatives based on their requirements.

Keywords: Waste load allocation (WLA), Value index, Multi objective particle swarm optimization (MOPSO), Haraz River, Equity.

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26 Fuzzy Power Controller Design for Purdue University Research Reactor-1

Authors: Oktavian Muhammad Rizki, Appiah Rita, Lastres Oscar, Miller True, Chapman Alec, Tsoukalas Lefteri H.

Abstract:

The Purdue University Research Reactor-1 (PUR-1) is a 10 kWth pool-type research reactor located at Purdue University’s West Lafayette campus. The reactor was recently upgraded to use entirely digital instrumentation and control systems. However, currently, there is no automated control system to regulate the power in the reactor. We propose a fuzzy logic controller as a form of digital twin to complement the existing digital instrumentation system to monitor and stabilize power control using existing experimental data. This work assesses the feasibility of a power controller based on a Fuzzy Rule-Based System (FRBS) by modelling and simulation with a MATLAB algorithm. The controller uses power error and reactor period as inputs and generates reactivity insertion as output. The reactivity insertion is then converted to control rod height using a logistic function based on information from the recorded experimental reactor control rod data. To test the capability of the proposed fuzzy controller, a point-kinetic reactor model is utilized based on the actual PUR-1 operation conditions and a Monte Carlo N-Particle simulation result of the core to numerically compute the neutronics parameters of reactor behavior. The Point Kinetic Equation (PKE) was employed to model dynamic characteristics of the research reactor since it explains the interactions between the spatial and time varying input and output variables efficiently. The controller is demonstrated computationally using various cases: startup, power maneuver, and shutdown. From the test results, it can be proved that the implemented fuzzy controller can satisfactorily regulate the reactor power to follow demand power without compromising nuclear safety measures.

Keywords: Fuzzy logic controller, power controller, reactivity, research reactor.

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25 Critical Assessment of Scoring Schemes for Protein-Protein Docking Predictions

Authors: Dhananjay C. Joshi, Jung-Hsin Lin

Abstract:

Protein-protein interactions (PPI) play a crucial role in many biological processes such as cell signalling, transcription, translation, replication, signal transduction, and drug targeting, etc. Structural information about protein-protein interaction is essential for understanding the molecular mechanisms of these processes. Structures of protein-protein complexes are still difficult to obtain by biophysical methods such as NMR and X-ray crystallography, and therefore protein-protein docking computation is considered an important approach for understanding protein-protein interactions. However, reliable prediction of the protein-protein complexes is still under way. In the past decades, several grid-based docking algorithms based on the Katchalski-Katzir scoring scheme were developed, e.g., FTDock, ZDOCK, HADDOCK, RosettaDock, HEX, etc. However, the success rate of protein-protein docking prediction is still far from ideal. In this work, we first propose a more practical measure for evaluating the success of protein-protein docking predictions,the rate of first success (RFS), which is similar to the concept of mean first passage time (MFPT). Accordingly, we have assessed the ZDOCK bound and unbound benchmarks 2.0 and 3.0. We also createda new benchmark set for protein-protein docking predictions, in which the complexes have experimentally determined binding affinity data. We performed free energy calculation based on the solution of non-linear Poisson-Boltzmann equation (nlPBE) to improve the binding mode prediction. We used the well-studied thebarnase-barstarsystem to validate the parameters for free energy calculations. Besides,thenlPBE-based free energy calculations were conducted for the badly predicted cases by ZDOCK and ZRANK. We found that direct molecular mechanics energetics cannot be used to discriminate the native binding pose from the decoys.Our results indicate that nlPBE-based calculations appeared to be one of the promising approaches for improving the success rate of binding pose predictions.

Keywords: protein-protein docking, protein-protein interaction, molecular mechanics energetics, Poisson-Boltzmann calculations

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