Search results for: Zahra Azizi

Authors: Ahmad Shayeq Azizi, Yuji Toda

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In Afghanistan, floods are the most frequent and recurrent events among other natural disasters. On the other hand, lack of monitoring data is a severe problem, which increases the difficulty of making the appropriate flood countermeasures of flood forecasting. This study is carried out to simulate the flood inundation in Harirud River Basin by application of distributed hydrological model, Integrated Flood Analysis System (IFAS) and 2D hydrodynamic model, International River Interface Cooperative (iRIC) based on satellite rainfall combined with historical peak discharge and global accessed data. The results of the simulation can predict the inundation area, depth and velocity, and the hardware countermeasures such as the impact of levee installation can be discussed by using the present method. The methodology proposed in this study is suitable for the area where hydrological and geographical data including river survey data are poorly observed.

Keywords: distributed hydrological model, flood inundation, hydrodynamic model, ungauged basins

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Authors: Pedram Behyar, Zahra Bayat

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The internet and web are changing ways of “far reaching scope and potential for transformation of the marketing functions”. The web is developing in a faster rate than any previous new communication medium. The website of destination has become a crucial branding channel, that is why all businesses are changing their way to communicate with their customers to encounter their needs and wants in better ways. Website provides numerous opportunities for businesses to strengthen their relationship with their customers. One of these opportunities is website component that enables internet users to make two-way communication with the businesses.

Keywords: marketing communication, brand image, usability, privacy and security, personalization and customization, responsiveness, customer online web experience

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Authors: Shohreh Azizi, Memory Tekere, Wag Nel

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An evaluation of the characteristics of wastewater generated from small communities was carried out in relation to decentralized approach for domestic sewage treatment plant and design of biological nutrient removal system. The study included the survey of the waste from various individual communities such as a hotel, a residential complex, an office premise, and an educational institute. The results indicate that the concentration of organic pollutant in wastewater from the residential complex is higher than the waste from all the other communities with COD 664 mg/l, BOD 370.2 mg/l and TSS 248.8 mg/l. And the waste water from office premise indicates low organic load with COD428 mg/l, BOD 232mg/l and TSS 157mg/l. The wastewater from residential complex was studied under activated sludge process to evaluate this technology for decentralized wastewater treatment. The Activated sludge process was operated at different 12to 4 hrs hydraulic retention times and the optimum 6 hrs HRT was selected, therefore the average reduction of COD (85.92%) and BOD (91.28 %) was achieved. The issue of sludge recycling, maintenance of biomass concentration and high HRT reactor (10 L) volume are making the system non-practical for smaller communities.

Keywords: wastewater, small communities, activated sludge process, decentralized system

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Authors: S. M. Sadrameli, Y. Azizi

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Lithium-ion batteries (LIBs) have shown to be one of the most reliable energy storage systems for electric cars in the recent years. Ambient temperature has a significant impact on the performance, lifetime, safety and cost of such batteries. Increasing the temperature degrade the lithium batteries more quickly while working at low-temperature environment results reducing the power and energy capability of the system. A thermal management system has been designed and setup in laboratory scale for controlling the temperature at optimum conditions using PEG-1000 with the melting point in the range of 33-40 oC as a phase change material. Aluminum plates have been installed in the PCM to increase the thermal conductivity and increasing the heat transfer rate. Experimental tests have been run at different discharge rates and ambient temperatures to investigate the effects of temperature on the efficiency of the batteries. The comparison has been made between the system of 6 batteries with and without PCM and the results show that PCM with aluminum plates decrease the surface temperature of the batteries that would result better performance and longer lifetime of the batteries.

Keywords: lithium-ion batteries, phase change materials, thermal management, temperature control

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Authors: Malki Fatima Zahra Nadia, Kellal Chaimaa, Brahimi Houria

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The world has witnessed a great revolution in to field of technology and communication, especially after the opening of markets (globalization) . Which has led to a change from traditional marketing, which depends on direct selling and buying to electronic marketing, consequently different corporation have adopted this concept so as to gain time , efforts and money for the sake of the customer’s satisfaction. It is the main reason of the study, which is to know the impact of electronic marketing on the consumer’s satisfaction in the fields of communication through practical studies of Ooredoo customer’s where the descriptive analytical method has been used with statistics to analyze the results of the survey. It concluded that e-marketing effectively contributes to customer satisfaction.

Keywords: e-marketing, consumer, consumer behavior, satisfaction

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Authors: E. Azizi Asiyabar

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The phenomenon of migration to larger cities has brought about a range of consequences, including increased travel demand and the necessity for smooth traffic flow to expedite transportation. Regrettably, insufficient urban transportation infrastructure has given rise to various issues, including air pollution, heightened fuel consumption, and wasted time. To address traffic-related problems and the economic, social, and environmental challenges that ensue, a well-equipped, efficient, fast, cost-effective, and high-capacity transportation system is imperative, with a focus on reliability. This study undertakes a comprehensive examination of rail transportation systems and subsequently compares their advantages and limitations. The findings of this investigation reveal that hybrid monorails exhibit lower maintenance requirements and associated costs when compared to other types of monorails, standard trains, and urban light rail systems. Given their favorable attributes in terms of pollution reduction, increased transportation speed, and enhanced quality of service, hybrid monorails emerge as a highly recommended and suitable option.

Keywords: comparing, most efficient, selecting, urban transportation

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Authors: Zahra Neffah, Henda Kahalerras

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A numerical study is made in a parallel-plate porous channel subjected to an oscillating flow and an exothermic chemical reaction on its walls. The flow field in the porous region is modeled by the Darcy–Brinkman–Forchheimer model and the finite volume method is used to solve the governing equations. The effects of the modified Frank-Kamenetskii (FKm) and Damköhler (Dm) numbers, the amplitude of oscillation (A), and the Strouhal number (St) are examined. The main results show an increase of heat and mass transfer rates with A and St, and their decrease with FKm and Dm.

Keywords: chemical reaction, heat and mass transfer, oscillating flow, porous channel

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Authors: Fatima Zahra Moussa, Yamina Belhadef, Souheyla Ferouani

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In this work, we present a new form of miniature circular patch antenna based on CSRR metamaterials with an extended bandwidth proposed for 5 GHz Wi-Fiapplications. A reflection coefficient of -35 dB and a radiation pattern of 7.47 dB are obtained when simulating the initial proposed antenna with the CST microwave studio simulation software. The notch insertion technique in the radiating element was used for matching the antenna to the desired frequency in the frequency band [5150-5875] MHz.An extension of the bandwidth from 332 MHz to 1423 MHz was done by the DGS (defected ground structure) technique to meet the user's requirement in the 5 GHz Wi-Fi frequency band.

Keywords: patch antenna, miniaturisation, CSRR, notches, wifi, DGS

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Authors: Sulmaz Mozaffari, Zahra Mozaffari, Saman Mozaffari

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Training is a counting and orderly process which purpose is to grow all as peals of the students to get the human knowledge and have the social norms. Also to help them grow their talents. Social science as in educational and training science at the sometime is very important for schools and universities. Unfortunately the method which is mostly used for teaching and training at present is student- teacher method and because of its ease the other methods are ignored. This research is to consider the most efficient methods in social science and analyse them. The Results show that the best methods in which the students are present during the teaching procedure.

Keywords: social science, methodology, student base methodology, technology

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Authors: Zaiton Osman, Imbarine Bujang, Azaze-Azizi Abdul Adis, Grace Phang Ing, Mohd Rizwan Abdul Majid, Izyanti Awang Razli

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Retirement forces older workers to disconnect with their previous behavioural patterns and economic position. Transition and adjustment from working life to retirement places create psychological pressure and financial distress on older workers, especially those with dependent children. Bridge employment provides a solution for older workers to continue working after retirement while transitioning into retirement slowly and smoothly. As losing the job role has a significant impact on the psychological well-being of retirees, engageing in bridge employment helps to fulfill the important psychological functions of older workers by providing an adaptive style to retirement. This study investigates the influence of retirement planning and job satisfaction on bridge employment. A self-administered questionnaire was used in this study and a total of 523 samples were collected for nine major district in Sabah. Data were analysed using Partial Least Square (PLS) method wersion 2.0. The result shows a significant relationship between retirement planning and job satisfaction on bridge employment, explaining 4.7% the variance in bridge employment and job satisfaction was found to be the strongest predictor of bridge employment.

Keywords: ageing population, retirement planning, job satisfaction, bridge employment

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Authors: Somayeh Azizi, Mohammad Hossein Ehsani, Amir Zareidoost

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In this research, a technique has been developed to reduce the corrosion rate of magnesium (Mg) metal by creating Zr-Nb thin film coatings. In this regard, thin-film coatings of niobium (Nb) zirconium (Zr) double alloy are applied on pure Mg specimens under different processes conditions, such as the change of the substrate temperature, substrate bias, and coating thickness using the magnetron sputtering method. Then, deposited coatings are analyzed in terms of surface features via field-emission scanning electron microscopy (FE-SEM), thin-layer X-ray diffraction (GI-XRD), energy-dispersive X-ray spectroscopy (EDS), atomic force microscopy (AFM), and corrosion tests. Also, nano-scratch tests were carried out to investigate the adhesion of the thin film. The results showed that the (Zr-Nb) thin films could control the degradation rate of Mg in the simulated body fluid (SBF). The nano-scratch studies depicted that the (Zr-Nb) thin films have a proper adhesion with the Mg substrate. Therefore, this technique could be used to enhance the corrosion resistance of bare Mg and could result in improving the performance of the biodegradable Mg implant for orthopedic applications.

Keywords: (Zr-Nb) thin film, magnetron sputtering, biodegradable Mg, degradation rate

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Authors: Zahra Amirhosseini, Mahtab Nameni

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The aim of this study was to investigate the relationship between growth, beta, and Company's cash. We calculate cash as dependent variable and growth opportunity and beta as independent variables. This study was based on an analysis of panel data. Population of the study is the companies which listed in Tehran Stock exchange and a financial data of 215 companies during the period 2010 to 2015 have been selected as the sample through systematic sampling. The results of the first hypothesis showed there is a significant relationship between growth opportunities cash holdings. Also according to the analysis done in the second hypothesis, we determined that there is an inverse relation between company risk and cash holdings.

Keywords: growth, beta, liquidity, company

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Authors: Fatima-Zahra Eddoug, Jamal Benhra, Rajaa Benabbou

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Several project management models exist in the literature and the most used ones are the hybrids for their multiple advantages. Our objective in this paper is to analyze the existing models, which are based on the Lean and Agile approaches and to propose a novel framework with the convenient tools that will allow efficient management of a general project. To create the desired framework, we were based essentially on 7 existing models. Only the Scrum tool among the agile tools was identified by several authors to be appropriate for project management. In contrast, multiple lean tools were proposed in different phases of the project.

Keywords: agility, hybrid project management, lean, scrum

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Authors: Fariba Azizi, Firoozeh Haghighi, Viliam Makis

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In this paper, we propose a method to model the relationship between failure time and degradation for a simple step stress test where underlying degradation path is linear and different causes of failure are possible. It is assumed that the intensity function depends only on the degradation value. No assumptions are made about the distribution of the failure times. A simple step-stress test is used to shorten failure time of products and a tampered failure rate (TFR) model is proposed to describe the effect of the changing stress on the intensities. We assume that some of the products that fail during the test have a cause of failure that is only known to belong to a certain subset of all possible failures. This case is known as masking. In the presence of masking, the maximum likelihood estimates (MLEs) of the model parameters are obtained through an expectation-maximization (EM) algorithm by treating the causes of failure as missing values. The effect of incomplete information on the estimation of parameters is studied through a Monte-Carlo simulation. Finally, a real example is analyzed to illustrate the application of the proposed methods.

Keywords: cause of failure, linear degradation path, reliability function, expectation-maximization algorithm, intensity, masked data

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Authors: Shafieeh Mansoori, Fatemeh Yazdian, Ashrafsadat Hatamian, Majid Azizi

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Monascus purpureus, which has a special metabolite with many therapeutic and medicinal properties including antioxidant, antibiotic, anti-hypercholesterolemia, and immunosuppressive properties, is a traditional Chinese fermentation fungus and is used as a natural dietary supplement. Production of desired metabolites actually determined by optimized growth which is supported by some factors such as substrates and Monascus strains type, moisture content of the fermentation mixture, aeration, and control of contamination issues. In this experiment, M. purpureus PTCC5305 was cultured in both the liquid and solid culture medium. The former medium contain YMP (yeast extract, maltose and peptone), PGC (peptone, glucose complex), and GYP (glucose, yeast extract and peptone) medium. After 8 days, the best medium for the cell production was PGC agar medium on solid culture with 0.28 g dry weight of cell mass whereas the best liquid culture was GYP medium with 3.5 g/l dry weight of cell mass. The lowest cell production was on YMP agar with 0.1 g dry weight of cell mass and then YMP medium with 2.5 g/l dry cell weight.

Keywords: Monascus purpureus, solid state fermentation, submerged culture, Chinese fermentation fungus

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Authors: Mehdi Seifbarghy, Zahra Nasiri

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Competitive location problem deals with locating new facilities to provide a service (or goods) to the customers of a given geographical area where other facilities (competitors) offering the same service are already present. The new facilities will have to compete with the existing facilities for capturing the market share. This paper proposes a new model to maximize the market share in which customers choose the facilities based on traveling time, waiting time and attractiveness. The attractiveness of a facility is considered as a parameter in the model. A heuristic is proposed to solve the problem.

Keywords: competitive location, market share, facility attractiveness, heuristic

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Authors: Shohreh Azizi, Wag Nel

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The rapid population growth in South Africa has increased the requirement of waste water treatment facilities. The aim of this study is to assess the potential use of Fluidized bed Bio Reactor for Mmabatho sewage treatment plant. The samples were collected from the Inlet and Outlet of reactor daily to analysis the pH, Chemical Oxygen Demand (COD), Biochemical Oxygen Demand (BOD), Total Suspended Solid (TSS) as per standard method APHA 2005. The studies were undertaken on a continue laboratory scale, and analytical data was collected before and after treatment. The reduction of 87.22 % COD, 89.80 BOD % was achieved. Fluidized Bed Bio Reactor remove Bod/COD removal as well as nutrient removal. The efforts also made to study the impact of the biological system if the domestic wastewater gets contaminated with any industrial contamination and the result shows that the biological system can tolerate high Total dissolved solids up to 6000 mg/L as well as high heavy metal concentration up to 4 mg/L. The data obtained through the experimental research are demonstrated that the FBBR may be used (<3 h total Hydraulic Retention Time) for secondary treatment in Mmabatho wastewater treatment plant.

Keywords: fluidized bed bioreactor, wastewater treatment plant, biological system, high TDS, heavy metal

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Authors: Mehdi Seifbarghy, Zahra Mansouri

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In this paper a few location-allocation models are developed in a multi-echelon supply chain including suppliers, manufacturers, distributors and retailers. The objectives are maximizing demand coverage, minimizing the total distance of distributors from suppliers, minimizing some facility establishment costs and minimizing the environmental effects. Since nature of the given models is multi-objective, we suggest a number of goal-based solution techniques such L-P metric, goal programming, multi-choice goal programming and goal attainment in order to solve the problems.

Keywords: location, multi-echelon supply chain, covering, goal programming

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Authors: Shahla Afshar Paiman, Sedigheh Madani, Zahra Hosseininezhad

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Introduction: The most common causes of appendix luminal obstruction are fecaliths and lymphoid follicle hyperplasia. Appendicitis is a very rare Gastrointestinal complication of varicella zosterand it is mostly observed in immune-compromised patient. Case presentation: Here we reported a case of varicella zoster-related perforated appendicitis with synchronous encephalopathy as a first presentation of chickenpox in a 10-year-old boy. He had no history of immunodeficiency or predisposing factors and his diagnosis is confirmed by both serological lab tests and abdominal fluid (peritoneal secretion) PCR. Conclusion: Varicella zoster could cause appendicitis as first presentation, along with other critical complications look likes encephalopathy.

Keywords: Varicella zoster, appendicitis, encephalitis, children

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Authors: Zahra Yadollahi, Marjan Motiei, Natalia Kazantseva, Petr Saha

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Chitosan (CS)-whey protein isolate (WPI) core-shell nanoparticles were synthesized through self-assembly of whey protein isolated polyanions and chitosan polycations in the presence of tripolyphosphate (TPP) as a crosslinker. The formation of this type of nanostructures with narrow particle size distribution is crucial for developing delivery systems since the functional characteristics highly depend on their sizes. To achieve this goal, the nanostructure was optimized by varying the concentrations of WPI, CS, and TPP in the reaction mixture. The chemical characteristics, surface morphology, and particle size of the nanoparticles were evaluated.

Keywords: whey protein isolated, chitosan, nanoparticles, delivery system

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Authors: Zahra Karimi

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The purpose of this paper is to investigate the role and importance of accounting for the implementation of the VAT system in the country. For this purpose, after the evaluation of specifications and important advantages of the VAT and the experience of other countries, important role of accounting in the precise determination of taxes, strategies to prevent escape of tax and realization of tax revenues of government, necessary control to increase the efficiency and accuracy of the calculations discussed. High-dependence of government to borrowing from the banking system and inflation tax and a low general ratio of tax revenues to GDP, indicating the inadequacy of the country's tax system. It can be said that being of a proper accounting system consider as a prerequisite for successful implementation of VAT in the country. So it's crucial for accountants with responsibility announce its full fitness to meet the requirements. For successful implementation of VAT as such a multi-stage sales tax and the tax on the price.

Keywords: accounting, tax reform in Iran, Value Added Tax (VAT), economic

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Authors: Jo Rhodes, Peter Lok, Zahra Sadeghinejad

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The aim of this study is to determine the impact of metacognition on top management team members and firm performance based on full team integration. A survey of 1500 small to medium enterprises (SMEs) was initiated and 140 firms were obtained in this study (with response rate of 9%). The result showed that different metacognitive abilities of managers [knowledge and experience] could enhance team decision-making and problem solving, resulting in greater firm performance. This is a significant finding for SMEs because these organisations have small teams with owner leadership and entrepreneurial orientation.

Keywords: metacognition, behavioural integration, top management team (TMT), performance

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Authors: Zahra A. Al Nasser, Domenico Campa

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This paper investigates board of directors and firms’ ownership structure on non-financial companies listed in Gulf Cooperation council (GCC) countries using data from 2009 to 2013. The overall result of the study is that board size and board meeting have increased over years. Additionally, all combined committee variables have improved as well as audit committee size, audit committee meeting and audit committee experience have improved over the years. Furthermore, Oman is the only country that has not shown any statistically significant change in value of its associated variables.

Keywords: corporate governance, GCC countries, board of directors, ownership structure

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Authors: Mohammad Narimani, Zahra Rostamoghli

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The main objective of this study is the survey of rate and causes of literacy preservation in adult newly learners. Statistical sample consists of 384 adults who are newly learners of literacy, at 2002, who were selected by stratified sampling method. This is a correlation cross-sectional survey research, in which authors-constructed measures were used for data collection. Results of survey showed that learners' literacy preservation rate after two years was 70%, 61% and 57%, in reading, dictation and mathematic tests, respectively.Following can be noted as factors correlated with literacy preservation; repetition of subjects and learners' subjective review, access to and using the library and publications, feeling of need to and interest in educated matters, socio cultural class of learners, and literacy level of learners' family.

Keywords: literacy preservation, new learner, literacy improvement movement, mathematic test

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Authors: Zahra Bakhtiari

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This article explores the development and evolution of the concept of environmental justice, which has shifted from being dominated by white and middle-class individuals to a civil struggle by marginalized communities against environmental injustices. Environmental justice aims to achieve equity in decision-making and policy-making related to the environment. The concept of justice in this context includes four fundamental aspects: distribution, procedure, recognition, and capabilities. Recent scholars have attempted to broaden the concept of justice to include dimensions of participation, recognition, and capabilities. Focusing on all four dimensions of environmental justice is crucial for effective planning and policy-making to address environmental issues. Ignoring any of these aspects can lead to the failure of efforts and the waste of resources.

Keywords: environmental justice, distribution, procedure, recognition, capabilities

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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 carried out to investigate the structural behavior of precast foamed concrete sandwich panels (PFCSP) of total number (6) as one-way action slab tested under lateral load. The details of the test setup and procedures were illustrated. The results obtained from the experimental tests were discussed which include the observation of cracking patterns and influence of aspect ratio (L/b). Analytical study of finite element analysis was implemented and degree of composite action of the test panels was also examined in both experimental and analytical studies. Result shows that crack patterns appeared in only one-direction, similar to reports on solid slabs, particularly when both concrete wythes act in a composite manner. Foamed concrete was briefly reviewed and experimental results were compared with the finite element analyses data which gives a reasonable degree of accuracy. Therefore, based on the results obtained, PFCSP slab can be used as an alternative to conventional flooring system.

Keywords: aspect ratio (L/b), finite element analyses (FEA), foamed concrete (FC), precast foamed concrete sandwich panel (PFCSP), ultimate flexural strength capacity

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Authors: Waheed Zahra, Mohamed El-Beltagy, Ashraf El Mhlawy, Reda Elkhadrawy

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In this paper, we consider singular perturbation reaction-diffusion boundary value problems, which contain a small uncertain perturbation parameter. To solve these problems, we propose a numerical method which is based on an exponential spline and Shishkin mesh discretization. While interval analysis principle is used to deal with the uncertain parameter, sensitivity analysis has been conducted using different methods. Numerical results are provided to show the applicability and efficiency of our method, which is ε-uniform convergence of almost second order.

Keywords: singular perturbation problem, shishkin mesh, two small parameters, exponential spline, interval analysis, sensitivity analysis

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Authors: Veronica Kah Jo Wong, Yoke Mui Lim, Nurul Sakina Mokhtar Azizi

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The impact on the construction industry in Malaysia is unprecedented, as the government implemented a lockdown to restrict human movement in an effort to stop COVID-19 from spreading. Quantity surveyor (QS), as one of the key construction professionals, found that the working practices and environments for quantity surveyors today have changed due to the current pandemic. The QS profession must deal not only with changes in project issues but also with a different working environment in which most people are required to work from home and follow the standard operating procedures. Therefore, QS should be flexible, agile, and have the capability to adapt to the current working practices by strengthening their competencies. Adapting to the current and recovering environment of COVID-19 may result in the emergence of a new competence such as skill and knowledge for QS in order to maintain the quality of performance in the delivery of their professional services. Thus, this paper's objective is to investigate the changes in knowledge and skills in quantity surveyors. The data will be collected through interviews with registered professional QS to gain better insights that are specific in this industry, and the findings will be verified using the Delphi method. It is hoped that new knowledge and skill will be found from the study and will not only contribute to the betterment of the professional QS but also in guiding higher learning institutions to incorporate the new competencies into their curriculum.

Keywords: competency, COVID-19 pandemic, Malaysia, quantity surveying

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Authors: Ayoub Azizi-Shotorkhoft, Tahereh Mohammadabadi, Hosein Motamedi, Morteza Chaji, Hasan Fazaeli

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This study was conducted to investigate nutritive value of wheat straw processed with termite gut symbiotic bacteria with lignocellulosic-degrading potential including Bacillus licheniformis, Ochrobactrum intermedium and Microbacterium paludicola in vitro. These bacteria were isolated by culturing termite guts contents in different culture media containing different lignin and lignocellulosic materials that had been prepared from water-extracted sawdust and wheat straw. Results showed that incubating wheat straw with all of three isolated bacteria increased (P<0.05) acid-precipitable polymeric lignin (APPL) compared to control, and highest amount of APPL observed following treatment with B. licheniformis. Highest and lowest (P<0.05) in vitro gas production and ruminal organic matter digestibility were obtained when treating wheat straw with B. licheniformis and control, respectively. However, other fermentation parameters such as b (i.e., gas production from the insoluble fermentable fractions at 144h), c (i.e., rate of gas production during incubation), ruminal dry matter digestibility, metabolizable energy, partitioning factor, pH and ammonia nitrogen concentration were similar between experimental treatments (P>0.05). It is concluded that processing wheat straw with isolated bacteria improved its nutritive value as ruminants feed.

Keywords: termite gut bacteria, wheat straw, nutritive value, ruminant

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Authors: Zahra Sadeghian

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This paper reports on the geometrical parameters optimized of the stationary point for the 2,3-Bis(furan-2-yl)pyrazino[2,3-f][1,10]phenanthroline. The calculations are performed using density functional theory (DFT) method at the B3LYP/LanL2DZ level. We determined bond lengths and bond angles values for the compound and calculate the amount of bond hybridization according to the natural bond orbital theory (NBO) too. The energy of frontier orbital (HOMO and LUMO) are computed. In addition, calculated data are accurately compared with the experimental result. This comparison show that the our theoretical data are in reasonable agreement with the experimental values.

Keywords: 2, 3-Bis(furan-2-yl)pyrazino[2, 3-f][1, 10]phenanthroline, density functional theory, theorical calculations, LanL2DZ level, B3LYP level

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