Search results for: Two dimensional flow
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 6497

Search results for: Two dimensional flow

1367 Laser Powder Bed Fusion Awareness for Engineering Students in France and Qatar

Authors: Hiba Naccache, Rima Hleiss

Abstract:

Additive manufacturing AM or 3D printing is one of the pillars of Industry 4.0. Compared to traditional manufacturing, AM provides a prototype before production in order to optimize the design and avoid the stock market and uses strictly necessary material which can be recyclable, for the benefit of leaning towards local production, saving money, time and resources. Different types of AM exist and it has a broad range of applications across several industries like aerospace, automotive, medicine, education and else. The Laser Powder Bed Fusion (LPBF) is a metal AM technique that uses a laser to liquefy metal powder, layer by layer, to build a three-dimensional (3D) object. In industry 4.0 and aligned with the numbers 9 (Industry, Innovation and Infrastructure) and 12 (Responsible Production and Consumption) of the Sustainable Development Goals of the UNESCO 2030 Agenda, the AM’s manufacturers committed to minimizing the environmental impact by being sustainable in every production. The LPBF has several environmental advantages, like reduced waste production, lower energy consumption, and greater flexibility in creating components with lightweight and complex geometries. However, LPBF also have environmental drawbacks, like energy consumption, gas consumption and emissions. It is critical to recognize the environmental impacts of LPBF in order to mitigate them. To increase awareness and promote sustainable practices regarding LPBF, the researchers use the Elaboration Likelihood Model (ELM) theory where people from multiple universities in France and Qatar process information in two ways: peripherally and centrally. The peripheral campaigns use superficial cues to get attention, and the central campaigns provide clear and concise information. The authors created a seminar including a video showing LPBF production and a website with educational resources. The data is collected using questionnaire to test attitude about the public awareness before and after the seminar. The results reflected a great shift on the awareness toward LPBF and its impact on the environment. With no presence of similar research, to our best knowledge, this study will add to the literature on the sustainability of the LPBF production technique.

Keywords: additive manufacturing, laser powder bed fusion, elaboration likelihood model theory, sustainable development goals, education-awareness, France, Qatar, specific energy consumption, environmental impact, lightweight components

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1366 Thermal Comfort Study of School Buildings in South Minahasa Regency Case Study: SMA Negeri 1 Amurang, Indonesia

Authors: Virgino Stephano Moniaga

Abstract:

Thermal comfort inside a building can affect students in their learning process. The learning process of students can be improved if the condition of the classrooms is comfortable. This study will be conducted in SMA Negeri 1 Amurang which is a senior high school building located in South Minahasa Regency. Based on preliminary survey, generally, students were not satisfied with the existing level of comfort, which subsequently affected the teaching and learning process in the classroom. The purpose of this study is to analyze the comfort level of classrooms occupants and recommend building design solutions that can improve the thermal comfort of classrooms. In this study, three classrooms will be selected for thermal comfort measurements. The thermal comfort measurements will be taken in naturally ventilated classrooms. The measured data comprise of personal data (clothing and students activity), air humidity, air temperature, mean radiant temperature and air flow velocity. Simultaneously, the students will be asked to fill out a questionnaire that asked about the level of comfort that was felt at the time. The results of field measurements and questionnaires will be analyzed based on the PMV and PPD indices. The results of the analysis will decide whether the classrooms are comfortable or not. This study can be continued to obtain a more optimal design solution to improve the thermal comfort of the classrooms. The expected results from this study can improve the quality of teaching and learning process between teachers and students which can further assist the government efforts to improve the quality of national education.

Keywords: classrooms, PMV, PPD, thermal comfort

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1365 Phytoplankton Diversity and Abundance in Burullus Lagoon, Southern Mediterranean Coast, Egypt

Authors: Shymaa S. Zaher, Hesham M. Abd El-Fatah, Dina M. Ali

Abstract:

Burullus Lagoon is the second largest lake, along the Mediterranean seashore. It exposed to over nutrient enrichment from fish farming and agricultural drainage wastes. This study assesses the present status phytoplankton response to different flow events, including domestic, agricultural, industrial, and fish farms discharge in the three main sectors of Burullus Lagoon, to focus on the influence of environmental variables on phytoplankton species composition inhabiting the Lagoon. Twelve sites representing the eastern, central, and western basin were selected during winter and summer 2018. Among the most abundant group, Chlorophyceae came in the first rank by 37.9% of the total phytoplankton densities, Bacillariophyceae (29.31%), Cyanophyceae (20.7%), Euglenophyceae (8.63%) and Dinophyceae (3.4%). Cyclotella menenghiana was the most abundant diatoms, while Scenedesmus quadricauda, S. acuminatus, and S. bijuga were highly recorded nearby the drains (in the middle sector). Phytoplankton in Burullus Lagoon attained the lowest values during the winter season and the highest ones during the summer season. The total count of phytoplankton in the middle and western basin of the lake was higher than that of the eastern part. Excessive use of chemical fertilizers, pesticides, and washing out of nutrients loaded to the drainage water, leading to a significant pronounced decrease in community composition and standing crop of phytoplankton in Burullus Lake from year to year, hold the danger of shifting the lagoon ecosystem.

Keywords: Burullus Lagoon, environmental variables, phytoplankton, water pollution

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1364 Investigating Dynamic Transition Process of Issues Using Unstructured Text Analysis

Authors: Myungsu Lim, William Xiu Shun Wong, Yoonjin Hyun, Chen Liu, Seongi Choi, Dasom Kim, Namgyu Kim

Abstract:

The amount of real-time data generated through various mass media has been increasing rapidly. In this study, we had performed topic analysis by using the unstructured text data that is distributed through news article. As one of the most prevalent applications of topic analysis, the issue tracking technique investigates the changes of the social issues that identified through topic analysis. Currently, traditional issue tracking is conducted by identifying the main topics of documents that cover an entire period at the same time and analyzing the occurrence of each topic by the period of occurrence. However, this traditional issue tracking approach has limitation that it cannot discover dynamic mutation process of complex social issues. The purpose of this study is to overcome the limitations of the existing issue tracking method. We first derived core issues of each period, and then discover the dynamic mutation process of various issues. In this study, we further analyze the mutation process from the perspective of the issues categories, in order to figure out the pattern of issue flow, including the frequency and reliability of the pattern. In other words, this study allows us to understand the components of the complex issues by tracking the dynamic history of issues. This methodology can facilitate a clearer understanding of complex social phenomena by providing mutation history and related category information of the phenomena.

Keywords: Data Mining, Issue Tracking, Text Mining, topic Analysis, topic Detection, Trend Detection

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1363 Determination of MDA by HPLC in Blood of Levofloxacin Treated Rats

Authors: D. S. Mohale, A. P. Dewani, A. S.tripathi, A. V. Chandewar

Abstract:

Present work demonstrates the applicability of high-performance liquid chromatography (HPLC) with UV-Vis detection for the quantification of malondialdehyde as malondialdehyde-thiobarbituric acid complex (MDA-TBA) in-vivo in rats. The HPLC method for MDA-TBA was achieved by isocratic mode on a reverse-phase C18 column (250mm×4.6mm) at a flow rate of 1.0mLmin−1 followed by detection at 532 nm. The chromatographic conditions were optimized by varying the concentration and pH of water followed by changes in percentage of organic phase optimal mobile phase consisted of mixture of water (0.2% triethylamine pH adjusted to 2.3 by ortho-phosphoric acid) and acetonitrile in ratio (80:20v/v). The retention time of MDA-TBA complex was 3.7 min. The developed method was sensitive as limit of detection and quantification (LOD and LOQ) for MDA-TBA complex were (standard deviation and slope of calibration curve) 110 ng/ml and 363 ng/ml respectively. Calibration studies were done by spiking MDA into rat plasma at concentrations ranging from 500 to 1000 ng/ml. The precision of developed method measured in terms of relative standard deviations for intra-day and inter-day studies was 1.6–5.0% and 1.9–3.6% respectively. The HPLC method was applied for monitoring MDA levels in rats subjected to chronic treatment of levofloxacin (LEV) (5mg/kg/day) for 21 days. Results were compared by findings in control group rats. Mean peak areas of both study groups was subjected for statistical treatment to unpaired student t-test to find p-values. The p value was <0.001 indicating significant results and suggesting increased MDA levels in rats subjected to chronic treatment of LEV of 21 days.

Keywords: malondialdehyde-thiobarbituric acid complex, levofloxacin, HPLC, oxidative stress

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1362 Deformation Characteristics of Fire Damaged and Rehabilitated Normal Strength Concrete Beams

Authors: Yeo Kyeong Lee, Hae Won Min, Ji Yeon Kang, Hee Sun Kim, Yeong Soo Shin

Abstract:

Fire incidents have been steadily increased over the last year according to national emergency management agency of South Korea. Even though most of the fire incidents with property damage have been occurred in building, rehabilitation has not been properly done with consideration of structure safety. Therefore, this study aims at evaluating rehabilitation effects on fire damaged normal strength concrete beams through experiments and finite element analyses. For the experiments, reinforced concrete beams were fabricated having designed concrete strength of 21 MPa. Two different cover thicknesses were used as 40 mm and 50 mm. After cured, the fabricated beams were heated for 1hour or 2hours according to ISO-834 standard time-temperature curve. Rehabilitation was done by removing the damaged part of cover thickness and filling polymeric mortar into the removed part. Both fire damaged beams and rehabilitated beams were tested with four point loading system to observe structural behaviors and the rehabilitation effect. To verify the experiment, finite element (FE) models for structural analysis were generated using commercial software ABAQUS 6.10-3. For the rehabilitated beam models, integrated temperature-structural analyses were performed in advance to obtain geometries of the fire damaged beams. In addition to the fire damaged beam models, rehabilitated part was added with material properties of polymeric mortar. Three dimensional continuum brick elements were used for both temperature and structural analyses. The same loading and boundary conditions as experiments were implemented to the rehabilitated beam models and non-linear geometrical analyses were performed. Test results showed that maximum loads of the rehabilitated beams were 8~10% higher than those of the non-rehabilitated beams and even 1~6 % higher than those of the non-fire damaged beam. Stiffness of the rehabilitated beams were also larger than that of non-rehabilitated beams but smaller than that of the non-fire damaged beams. In addition, predicted structural behaviors from the analyses also showed good rehabilitation effect and the predicted load-deflection curves were similar to the experimental results. From this study, both experiments and analytical results demonstrated good rehabilitation effect on the fire damaged normal strength concrete beams. For the further, the proposed analytical method can be used to predict structural behaviors of rehabilitated and fire damaged concrete beams accurately without suffering from time and cost consuming experimental process.

Keywords: fire, normal strength concrete, rehabilitation, reinforced concrete beam

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1361 Computational Analysis of Cavity Effect over Aircraft Wing

Authors: P. Booma Devi, Dilip A. Shah

Abstract:

This paper seeks the potentials of studying aerodynamic characteristics of inward cavities called dimples, as an alternative to the classical vortex generators. Increasing stalling angle is a greater challenge in wing design. But our examination is primarily focused on increasing lift. In this paper, enhancement of lift is mainly done by introduction of dimple or cavity in a wing. In general, aircraft performance can be enhanced by increasing aerodynamic efficiency that is lift to drag ratio of an aircraft wing. Efficiency improvement can be achieved by improving the maximum lift co-efficient or by reducing the drag co-efficient. At the time of landing aircraft, high angle of attack may lead to stalling of aircraft. To avoid this kind of situation, increase in the stalling angle is warranted. Hence, improved stalling characteristic is the best way to ease landing complexity. Computational analysis is done for the wing segment made of NACA 0012. Simulation is carried out for 30 m/s free stream velocity over plain airfoil and different types of cavities. The wing is modeled in CATIA V5R20 and analyses are carried out using ANSYS CFX. Triangle and square shapes are used as cavities for analysis. Simulations revealed that cavity placed on wing segment shows an increase of maximum lift co-efficient when compared to normal wing configuration. Flow separation is delayed at downstream of the wing by the presence of cavities up to a particular angle of attack.

Keywords: lift, drag reduce, square dimple, triangle dimple, enhancement of stall angle

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1360 Changes in Skin Microbiome Diversity According to the Age of Xian Women

Authors: Hanbyul Kim, Hye-Jin Kin, Taehun Park, Woo Jun Sul, Susun An

Abstract:

Skin is the largest organ of the human body and can provide the diverse habitat for various microorganisms. The ecology of the skin surface selects distinctive sets of microorganisms and is influenced by both endogenous intrinsic factors and exogenous environmental factors. The diversity of the bacterial community in the skin also depends on multiple host factors: gender, age, health status, location. Among them, age-related changes in skin structure and function are attributable to combinations of endogenous intrinsic factors and exogenous environmental factors. Skin aging is characterized by a decrease in sweat, sebum and the immune functions thus resulting in significant alterations in skin surface physiology including pH, lipid composition, and sebum secretion. The present study gives a comprehensive clue on the variation of skin microbiota and the correlations between ages by analyzing and comparing the metagenome of skin microbiome using Next Generation Sequencing method. Skin bacterial diversity and composition were characterized and compared between two different age groups: younger (20 – 30y) and older (60 - 70y) Xian, Chinese women. A total of 73 healthy women meet two conditions: (I) living in Xian, China; (II) maintaining healthy skin status during the period of this study. Based on Ribosomal Database Project (RDP) database, skin samples of 73 participants were enclosed with ten most abundant genera: Chryseobacterium, Propionibacterium, Enhydrobacter, Staphylococcus and so on. Although these genera are the most predominant genus overall, each genus showed different proportion in each group. The most dominant genus, Chryseobacterium was more present relatively in Young group than in an old group. Similarly, Propionibacterium and Enhydrobacter occupied a higher proportion of skin bacterial composition of the young group. Staphylococcus, in contrast, inhabited more in the old group. The beta diversity that represents the ratio between regional and local species diversity showed significantly different between two age groups. Likewise, The Principal Coordinate Analysis (PCoA) values representing each phylogenetic distance in the two-dimensional framework using the OTU (Operational taxonomic unit) values of the samples also showed differences between the two groups. Thus, our data suggested that the composition and diversification of skin microbiomes in adult women were largely affected by chronological and physiological skin aging.

Keywords: next generation sequencing, age, Xian, skin microbiome

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1359 Bandgap Engineering of CsMAPbI3-xBrx Quantum Dots for Intermediate Band Solar Cell

Authors: Deborah Eric, Abbas Ahmad Khan

Abstract:

Lead halide perovskites quantum dots have attracted immense scientific and technological interest for successful photovoltaic applications because of their remarkable optoelectronic properties. In this paper, we have simulated CsMAPbI3-xBrx based quantum dots to implement their use in intermediate band solar cells (IBSC). These types of materials exhibit optical and electrical properties distinct from their bulk counterparts due to quantum confinement. The conceptual framework provides a route to analyze the electronic properties of quantum dots. This layer of quantum dots optimizes the position and bandwidth of IB that lies in the forbidden region of the conventional bandgap. A three-dimensional MAPbI3 quantum dot (QD) with geometries including spherical, cubic, and conical has been embedded in the CsPbBr3 matrix. Bound energy wavefunction gives rise to miniband, which results in the formation of IB. If there is more than one miniband, then there is a possibility of having more than one IB. The optimization of QD size results in more IBs in the forbidden region. One band time-independent Schrödinger equation using the effective mass approximation with step potential barrier is solved to compute the electronic states. Envelope function approximation with BenDaniel-Duke boundary condition is used in combination with the Schrödinger equation for the calculation of eigen energies and Eigen energies are solved for the quasi-bound states using an eigenvalue study. The transfer matrix method is used to study the quantum tunneling of MAPbI3 QD through neighbor barriers of CsPbI3. Electronic states are computed using Schrödinger equation with effective mass approximation by considering quantum dot and wetting layer assembly. Results have shown the varying the quantum dot size affects the energy pinning of QD. Changes in the ground, first, second state energies have been observed. The QD is non-zero at the center and decays exponentially to zero at boundaries. Quasi-bound states are characterized by envelope functions. It has been observed that conical quantum dots have maximum ground state energy at a small radius. Increasing the wetting layer thickness exhibits energy signatures similar to bulk material for each QD size.

Keywords: perovskite, intermediate bandgap, quantum dots, miniband formation

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1358 Design of a Permanent Magnet Based Focusing Lens for a Miniature Klystron

Authors: Kumud Singh, Janvin Itteera, Priti Ukarde, Sanjay Malhotra, P. PMarathe, Ayan Bandyopadhay, Rakesh Meena, Vikram Rawat, L. M. Joshi

Abstract:

Application of Permanent magnet technology to high frequency miniature klystron tubes to be utilized for space applications improves the efficiency and operational reliability of these tubes. But nevertheless the task of generating magnetic focusing forces to eliminate beam divergence once the beam crosses the electrostatic focusing regime and enters the drift region in the RF section of the tube throws several challenges. Building a high quality magnet focusing lens to meet beam optics requirement in cathode gun and RF interaction region is considered to be one of the critical issues for these high frequency miniature tubes. In this paper, electromagnetic design and particle trajectory studies in combined electric and magnetic field for optimizing the magnetic circuit using 3D finite element method (FEM) analysis software is presented. A rectangular configuration of the magnet was constructed to accommodate apertures for input and output waveguide sections and facilitate coupling of electromagnetic fields into the input klystron cavity and out from output klystron cavity through coupling loops. Prototype lenses have been built and have been tested after integration with the klystron tube. We discuss the design requirements and challenges, and the results from beam transmission of the prototype lens.

Keywords: beam transmission, Brillouin, confined flow, miniature klystron

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1357 Role of Interleukin 6 on Cell Differentiations in Stem Cells Isolated from Human Exfoliated Deciduous Teeth

Authors: Nunthawan Nowwarote, Waleerat Sukarawan, Prasit Pavasant, Thanaphum Osathanon

Abstract:

Interleukin 6 (IL-6) is a multifunctional cytokine, regulating various biological responses in several tissues. A Recent study shows that IL-6 plays a role in stemness maintenance in stem cells isolated from human exfoliated deciduous teeth (SHEDs). However, the role of IL-6 on cell differentiation in SHEDs remains unknown. The present study investigated the effect of IL-6 on SHEDs differentiation. Cells were isolated from dental pulp tissues of human deciduous teeth. Flow cytometry was used to determined mesenchymal stem cell marker expression, and the multipotential differentiation (osteogenic, adipogenic and neurogenic lineage ) was also determined. The mRNA was determined using real-time quantitative polymerase chain reaction, and the phenotypes were confirmed by chemical and immunofluorescence staining. Results demonstrated that SHEDs expressed CD44, CD73, CD90, CD105 but not CD45. Further, the up-regulation of osteogenic, adipogenic and neurogenic marker genes was observed upon maintaining cells in osteogenic, adipogenic and neurogenic induction medium, respectively. The addition of IL-6 induced osteogenic by up-regulated osteogenic marker gene also increased in vitro mineralization. Under neurogenic medium supplement with IL-6, up-regulated neurogenic marker. Whereas, an addition of IL-6 attenuated adipogenic differentiation by SHEDs. In conclusion, this evidence implies that IL-6 may participate in cells differentiation ability of SHEDs.

Keywords: SHEDs, IL-6, cell differentiations, dental pulp

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1356 Management of Urban Watering: A Study of Appliance of Technologies and Legislation in Goiania, Brazil

Authors: Vinicius Marzall, Jussanã Milograna

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The urban drainwatering remains a major challenge for most of the Brazilian cities. Not so different of the most part, Goiania, a state capital located in Midwest of the country has few legislations about the subject matter and only one registered solution of compensative techniques for drainwater. This paper clam to show some solutions which are adopted in other Brazilian cities with consolidated legislation, suggesting technics about detention tanks in a building sit. This study analyzed and compared the legislation of Curitiba, Porto Alegre e Sao Paulo, with the actual legislation and politics of Goiania. After this, were created models with adopted data for dimensioning the size of detention tanks using the envelope curve method considering synthetic series for intense precipitations and building sits between 250 m² and 600 m², with an impermeabilization tax of 50%. The results showed great differences between the legislation of Goiania and the documentation of the others cities analyzed, like the number of techniques for drainwatering applied to the reality of the cities, educational actions to awareness the population about care the water courses and political management by having a specified funds for drainwater subjects, for example. Besides, the use of detention tank showed itself practicable, have seen that the occupation of the tank is minor than 3% of the building sit, whatever the size of the terrain, granting the exit flow to pre-occupational taxes in extreme rainfall events. Also, was developed a linear equation to measure the detention tank based in the size of the building sit in Goiania, making simpler the calculation and implementation for non-specialized people.

Keywords: clean technology, legislation, rainwater management, urban drainwater

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1355 Development of Stability Indicating Method and Characterization of Degradation Impurity of Nirmaltrelvir in Its Self-Emulsifying Drug Delivery System

Authors: Ravi Patel, Ravisinh Solanki, Dignesh Khunt

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A stability-indicating reverse phase high performance liquid chromatography (RP-HPLC) method was developed and validated for estimating Nirmatrelvir in its self-emulsifying drug delivery system (SEDDS). The separation of Nirmatrelvir and its degradation products was accomplished by employing an Agilent Zorbax Eclipse plus C18 (250 mm x 4.6 mm, 5 µm) column, through which the mobile phase 5 mM phosphate buffer (pH 4.0) as mobile phase A and Acetonitrile as mobile phase B in a ratio of (40:60 % v/v) was pumped at a flow rate of 1.0 mL/min, through the HPLC system. Chromatographic separation and elution were monitored by a photo-diode array detector at 210 nm. Stress studies have been employed to evaluate this method's ability to indicate stability. Nirmatrelvir was exposed to several stress conditions, such as acid, alkali, oxidative, photolytic, and thermal degradations. Significant degradation was observed during acid and alkali hydrolysis, and the resulting degradation product was successfully separated from the Nirmatrelvir peak, preventing any interference. Furthermore, the primary degradant produced under alkali degradation conditions was identified using UPLC-ESI-TQ-MS/MS. The method was validated in accordance with the International Council on Harmonization (ICH) and found to be selective, precise, accurate, linear, and robust. The apparent permeability of Nirmatrelvir SEDDS was 4.20 ± 0.21×10-6 cm/sec, and the average proportion of free drug recovered was 0.5%. The method developed in this study was feasible and accurate for routine quality control evaluation of Nirmatrelvir SEDDS.

Keywords: Nirmatrelvir, SEDDS, degradation study, HPLC, LC-MS/MS

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1354 Design Optimization of a Micro Compressor for Micro Gas Turbine Using Computational Fluid Dynamics

Authors: Kamran Siddique, Hiroyuki Asada, Yoshifumi Ogami

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The use of Micro Gas Turbine (MGT) as the engine in Unmanned Aerobic Vehicles (UAVs) and power source in Robotics is widespread these days. Research has been conducted in the past decade or so to improve the performance of different components of MGT. This type of engine has interrelated components which have non-linear characteristics. Therefore, the overall engine performance depends on the individual engine element’s performance. Computational Fluid Dynamics (CFD) is one of the simulation method tools used to analyze or even optimize MGT system performance. In this study, the compressor of the MGT is designed, and performance optimization is being done using CFD. Performance of the micro compressor is improved in order to increase the overall performance of MGT. A high value of pressure ratio is to be achieved by studying the effect of change of different operating parameters like mass flow rate and revolutions per minute (RPM) and aerodynamical and geometrical parameters on the pressure ratio of the compressor. Two types of compressor designs are considered in this study; 3D centrifugal and ‘planar’ designs. For a 10 mm impeller, the planar model is the simplest compressor model with the ease in manufacturability. On the other hand, 3D centrifugal model, although more efficient, is very difficult to manufacture using current microfabrication resources. Therefore, the planar model is the best-suited model for a micro compressor. So. a planar micro compressor has been designed that has a good pressure ratio, and it is easy to manufacture using current microfabrication technologies. Future work is to fabricate the compressor to get experimental results and validate the theoretical model.

Keywords: computational fluid dynamics, microfabrication, MEMS, unmanned aerobic vehicles

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1353 Work in the Industry of the Future-Investigations of Human-Machine Interactions

Authors: S. Schröder, P. Ennen, T. Langer, S. Müller, M. Shehadeh, M. Haberstroh, F. Hees

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Since a bit over a year ago, Festo AG and Co. KG, Festo Didactic SE, robomotion GmbH, the researchers of the Cybernetics-Lab IMA/ZLW and IfU, as well as the Human-Computer Interaction Center at the RWTH Aachen University, have been working together in the focal point of assembly competences to realize different scenarios in the field of human-machine interaction (HMI). In the framework of project ARIZ, questions concerning the future of production within the fourth industrial revolution are dealt with. There are many perspectives of human-robot collaboration that consist Industry 4.0 on an individual, organization and enterprise level, and these will be addressed in ARIZ. The aim of the ARIZ projects is to link AI-Approaches to assembly problems and to implement them as prototypes in demonstrators. To do so, island and flow based production scenarios will be simulated and realized as prototypes. These prototypes will serve as applications of flexible robotics as well as AI-based planning and control of production process. Using the demonstrators, human interaction strategies will be examined with an information system on one hand, and a robotic system on the other. During the tests, prototypes of workspaces that illustrate prospective production work forms will be represented. The human being will remain a central element in future productions and will increasingly be in charge of managerial tasks. Questions thus arise within the overall perspective, primarily concerning the role of humans within these technological revolutions, as well as their ability to act and design respectively to the acceptance of such systems. Roles, such as the 'Trainer' of intelligent systems may become a possibility in such assembly scenarios.

Keywords: human-machine interaction, information technology, island based production, assembly competences

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1352 Artificial Intelligence in the Design of a Retaining Structure

Authors: Kelvin Lo

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Nowadays, numerical modelling in geotechnical engineering is very common but sophisticated. Many advanced input settings and considerable computational efforts are required to optimize the design to reduce the construction cost. To optimize a design, it usually requires huge numerical models. If the optimization is conducted manually, there is a potentially dangerous consequence from human errors, and the time spent on the input and data extraction from output is significant. This paper presents an automation process introduced to numerical modelling (Plaxis 2D) of a trench excavation supported by a secant-pile retaining structure for a top-down tunnel project. Python code is adopted to control the process, and numerical modelling is conducted automatically in every 20m chainage along the 200m tunnel, with maximum retained height occurring in the middle chainage. Python code continuously changes the geological stratum and excavation depth under groundwater flow conditions in each 20m section. It automatically conducts trial and error to determine the required pile length and the use of props to achieve the required factor of safety and target displacement. Once the bending moment of the pile exceeds its capacity, it will increase in size. When the pile embedment reaches the default maximum length, it will turn on the prop system. Results showed that it saves time, increases efficiency, lowers design costs, and replaces human labor to minimize error.

Keywords: automation, numerical modelling, Python, retaining structures

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1351 Physical and Morphological Response to Land Reclamation Projects in a Wave-Dominated Bay

Authors: Florian Monetti, Brett Beamsley, Peter McComb, Simon Weppe

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Land reclamation from the ocean has considerably increased over past decades to support worldwide rapid urban growth. Reshaping the coastline, however, inevitably affects coastal systems. One of the main challenges for coastal oceanographers is to predict the physical and morphological responses for nearshore systems to man-made changes over multiple time-scales. Fully-coupled numerical models are powerful tools for simulating the wide range of interactions between flow field and bedform morphology. Restricted and inconsistent measurements, combined with limited computational resources, typically make this exercise complex and uncertain. In the present study, we investigate the impact of proposed land reclamation within a wave-dominated bay in New Zealand. For this purpose, we first calibrated our morphological model based on the long-term evolution of the bay resulting from land reclamation carried out in the 1950s. This included the application of sedimentological spin-up and reduction techniques based on historical bathymetry datasets. The updated bathymetry, including the proposed modifications of the bay, was then used to predict the effect of the proposed land reclamation on the wave climate and morphology of the bay after one decade. We show that reshaping the bay induces a distinct symmetrical response of the shoreline which likely will modify the nearshore wave patterns and consequently recreational activities in the area.

Keywords: coastal waves, impact of land reclamation, long-term coastal evolution, morphodynamic modeling

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1350 The Development of an Automated Computational Workflow to Prioritize Potential Resistance Variants in HIV Integrase Subtype C

Authors: Keaghan Brown

Abstract:

The prioritization of drug resistance mutations impacting protein folding or protein-drug and protein-DNA interactions within macromolecular systems is critical to the success of treatment regimens. With a continual increase in computational tools to assess these impacts, the need for scalability and reproducibility became an essential component of computational analysis and experimental research. Here it introduce a bioinformatics pipeline that combines several structural analysis tools in a simplified workflow, by optimizing the present computational hardware and software to automatically ease the flow of data transformations. Utilizing preestablished software tools, it was possible to develop a pipeline with a set of pre-defined functions that will automate mutation introduction into the HIV-1 Integrase protein structure, calculate the gain and loss of polar interactions and calculate the change in energy of protein fold. Additionally, an automated molecular dynamics analysis was implemented which reduces the constant need for user input and output management. The resulting pipeline, Automated Mutation Introduction and Analysis (AMIA) is an open source set of scripts designed to introduce and analyse the effects of mutations on the static protein structure as well as the results of the multi-conformational states from molecular dynamic simulations. The workflow allows the user to visualize all outputs in a user friendly manner thereby successfully enabling the prioritization of variant systems for experimental validation.

Keywords: automated workflow, variant prioritization, drug resistance, HIV Integrase

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1349 Comparative Mesh Sensitivity Study of Different Reynolds Averaged Navier Stokes Turbulence Models in OpenFOAM

Authors: Zhuoneng Li, Zeeshan A. Rana, Karl W. Jenkins

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In industry, to validate a case, often a multitude of simulation are required and in order to demonstrate confidence in the process where users tend to use a coarser mesh. Therefore, it is imperative to establish the coarsest mesh that could be used while keeping reasonable simulation accuracy. To date, the two most reliable, affordable and broadly used advanced simulations are the hybrid RANS (Reynolds Averaged Navier Stokes)/LES (Large Eddy Simulation) and wall modelled LES. The potentials in these two simulations will still be developed in the next decades mainly because the unaffordable computational cost of a DNS (Direct Numerical Simulation). In the wall modelled LES, the turbulence model is applied as a sub-grid scale model in the most inner layer near the wall. The RANS turbulence models cover the entire boundary layer region in a hybrid RANS/LES (Detached Eddy Simulation) and its variants, therefore, the RANS still has a very important role in the state of art simulations. This research focuses on the turbulence model mesh sensitivity analysis where various turbulence models such as the S-A (Spalart-Allmaras), SSG (Speziale-Sarkar-Gatski), K-Omega transitional SST (Shear Stress Transport), K-kl-Omega, γ-Reθ transitional model, v2f are evaluated within the OpenFOAM. The simulations are conducted on a fully developed turbulent flow over a flat plate where the skin friction coefficient as well as velocity profiles are obtained to compare against experimental values and DNS results. A concrete conclusion is made to clarify the mesh sensitivity for different turbulence models.

Keywords: mesh sensitivity, turbulence models, OpenFOAM, RANS

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1348 Review of the Model-Based Supply Chain Management Research in the Construction Industry

Authors: Aspasia Koutsokosta, Stefanos Katsavounis

Abstract:

This paper reviews the model-based qualitative and quantitative Operations Management research in the context of Construction Supply Chain Management (CSCM). Construction industry has been traditionally blamed for low productivity, cost and time overruns, waste, high fragmentation and adversarial relationships. The construction industry has been slower than other industries to employ the Supply Chain Management (SCM) concept and develop models that support the decision-making and planning. However the last decade there is a distinct shift from a project-based to a supply-based approach of construction management. CSCM comes up as a new promising management tool of construction operations and improves the performance of construction projects in terms of cost, time and quality. Modeling the Construction Supply Chain (CSC) offers the means to reap the benefits of SCM, make informed decisions and gain competitive advantage. Different modeling approaches and methodologies have been applied in the multi-disciplinary and heterogeneous research field of CSCM. The literature review reveals that a considerable percentage of CSC modeling accommodates conceptual or process models which discuss general management frameworks and do not relate to acknowledged soft OR methods. We particularly focus on the model-based quantitative research and categorize the CSCM models depending on their scope, mathematical formulation, structure, objectives, solution approach, software used and decision level. Although over the last few years there has been clearly an increase of research papers on quantitative CSC models, we identify that the relevant literature is very fragmented with limited applications of simulation, mathematical programming and simulation-based optimization. Most applications are project-specific or study only parts of the supply system. Thus, some complex interdependencies within construction are neglected and the implementation of the integrated supply chain management is hindered. We conclude this paper by giving future research directions and emphasizing the need to develop robust mathematical optimization models for the CSC. We stress that CSC modeling needs a multi-dimensional, system-wide and long-term perspective. Finally, prior applications of SCM to other industries have to be taken into account in order to model CSCs, but not without the consequential reform of generic concepts to match the unique characteristics of the construction industry.

Keywords: construction supply chain management, modeling, operations research, optimization, simulation

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1347 Study on the Impact of Windows Location on Occupancy Thermal Comfort by Computational Fluid Dynamics (CFD) Simulation

Authors: Farhan E Shafrin, Khandaker Shabbir Ahmed

Abstract:

Natural ventilation strategies continue to be a key alternative to costly mechanical ventilation systems, especially in healthcare facilities, due to increasing energy issues in developing countries, including Bangladesh. Besides, overcrowding and insufficient ventilation strategies remain significant causes of thermal discomfort and hospital infection in Bangladesh. With the proper location of inlet and outlet windows, uniform flow is possible in the occupancy area to achieve thermal comfort. It also determines the airflow pattern of the ward that decreases the movement of the contaminated air. This paper aims to establish a relationship between the location of the windows and the thermal comfort of the occupants in a naturally ventilated hospital ward. It defines the openings and ventilation variables that are interrelated in a way that enhances or limits the health and thermal comfort of occupants. The study conducts a full-scale experiment in one of the naturally ventilated wards in a primary health care hospital in Manikganj, Dhaka. CFD simulation is used to explore the performance of various opening positions in ventilation efficiency and thermal comfort in the study area. The results indicate that the opening located in the hospital ward has a significant impact on the thermal comfort of the occupants and the airflow pattern inside the ward. The findings can contribute to design the naturally ventilated hospital wards by identifying and predicting future solutions when it comes to relationships with the occupants' thermal comforts.

Keywords: CFD simulation, hospital ward, natural ventilation, thermal comfort, window location

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1346 Hybrid Knowledge and Data-Driven Neural Networks for Diffuse Optical Tomography Reconstruction in Medical Imaging

Authors: Paola Causin, Andrea Aspri, Alessandro Benfenati

Abstract:

Diffuse Optical Tomography (DOT) is an emergent medical imaging technique which employs NIR light to estimate the spatial distribution of optical coefficients in biological tissues for diagnostic purposes, in a noninvasive and non-ionizing manner. DOT reconstruction is a severely ill-conditioned problem due to prevalent scattering of light in the tissue. In this contribution, we present our research in adopting hybrid knowledgedriven/data-driven approaches which exploit the existence of well assessed physical models and build upon them neural networks integrating the availability of data. Namely, since in this context regularization procedures are mandatory to obtain a reasonable reconstruction [1], we explore the use of neural networks as tools to include prior information on the solution. 2. Materials and Methods The idea underlying our approach is to leverage neural networks to solve PDE-constrained inverse problems of the form 𝒒 ∗ = 𝒂𝒓𝒈 𝒎𝒊𝒏𝒒 𝐃(𝒚, 𝒚̃), (1) where D is a loss function which typically contains a discrepancy measure (or data fidelity) term plus other possible ad-hoc designed terms enforcing specific constraints. In the context of inverse problems like (1), one seeks the optimal set of physical parameters q, given the set of observations y. Moreover, 𝑦̃ is the computable approximation of y, which may be as well obtained from a neural network but also in a classic way via the resolution of a PDE with given input coefficients (forward problem, Fig.1 box ). Due to the severe ill conditioning of the reconstruction problem, we adopt a two-fold approach: i) we restrict the solutions (optical coefficients) to lie in a lower-dimensional subspace generated by auto-decoder type networks. This procedure forms priors of the solution (Fig.1 box ); ii) we use regularization procedures of type 𝒒̂ ∗ = 𝒂𝒓𝒈𝒎𝒊𝒏𝒒 𝐃(𝒚, 𝒚̃)+ 𝑹(𝒒), where 𝑹(𝒒) is a regularization functional depending on regularization parameters which can be fixed a-priori or learned via a neural network in a data-driven modality. To further improve the generalizability of the proposed framework, we also infuse physics knowledge via soft penalty constraints (Fig.1 box ) in the overall optimization procedure (Fig.1 box ). 3. Discussion and Conclusion DOT reconstruction is severely hindered by ill-conditioning. The combined use of data-driven and knowledgedriven elements is beneficial and allows to obtain improved results, especially with a restricted dataset and in presence of variable sources of noise.

Keywords: inverse problem in tomography, deep learning, diffuse optical tomography, regularization

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1345 Application of Zeolite Nanoparticles in Biomedical Optics

Authors: Vladimir Hovhannisyan, Chen Yuan Dong

Abstract:

Recently nanoparticles (NPs) have been introduced in biomedicine as effective agents for cancer-targeted drug delivery and noninvasive tissue imaging. The most important requirements to these agents are their non-toxicity, biocompatibility and stability. In view of these criteria, the zeolite (ZL) nanoparticles (NPs) may be considered as perfect candidates for biomedical applications. ZLs are crystalline aluminosilicates consisting of oxygen-sharing SiO4 and AlO4 tetrahedral groups united by common vertices in three-dimensional framework and containing pores with diameters from 0.3 to 1.2 nm. Generally, the behavior and physical properties of ZLs are studied by SEM, X-ray spectroscopy, and AFM, whereas optical spectroscopic and microscopic approaches are not effective enough, because of strong scattering in common ZL bulk materials and powders. The light scattering can be reduced by using of ZL NPs. ZL NPs have large external surface area, high dispersibility in both aqueous and organic solutions, high photo- and thermal stability, and exceptional ability to adsorb various molecules and atoms in their nanopores. In this report, using multiphoton microscopy and nonlinear spectroscopy, we investigate nonlinear optical properties of clinoptilolite type of ZL micro- and nanoparticles with average diameters of 2200 nm and 240 nm, correspondingly. Multiphoton imaging is achieved using a laser scanning microscope system (LSM 510 META, Zeiss, Germany) coupled to a femtosecond titanium:sapphire laser (repetition rate- 80 MHz, pulse duration-120 fs, radiation wavelength- 720-820 nm) (Tsunami, Spectra-Physics, CA). Two Zeiss, Plan-Neofluar objectives (air immersion 20×∕NA 0.5 and water immersion 40×∕NA 1.2) are used for imaging. For the detection of the nonlinear response, we use two detection channels with 380-400 nm and 435-700 nm spectral bandwidths. We demonstrate that ZL micro- and nanoparticles can produce nonlinear optical response under the near-infrared femtosecond laser excitation. The interaction of hypericine, chlorin e6 and other dyes with ZL NPs and their photodynamic activity is investigated. Particularly, multiphoton imaging shows that individual ZL NPs particles adsorb Zn-tetraporphyrin molecules, but do not adsorb fluorescein molecules. In addition, nonlinear spectral properties of ZL NPs in native biotissues are studied. Nonlinear microscopy and spectroscopy may open new perspectives in the research and application of ZL NP in biomedicine, and the results may help to introduce novel approaches into the clinical environment.

Keywords: multiphoton microscopy, nanoparticles, nonlinear optics, zeolite

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1344 Microfluidic Manipulation for Biomedical and Biohealth Applications

Authors: Reza Hadjiaghaie Vafaie, Sevda Givtaj

Abstract:

Automation and control of biological samples and solutions at the microscale is a major advantage for biochemistry analysis and biological diagnostics. Despite the known potential of miniaturization in biochemistry and biomedical applications, comparatively little is known about fluid automation and control at the microscale. Here, we study the electric field effect inside a fluidic channel and proper electrode structures with different patterns proposed to form forward, reversal, and rotational flows inside the channel. The simulation results confirmed that the ac electro-thermal flow is efficient for the control and automation of high-conductive solutions. In this research, the fluid pumping and mixing effects were numerically studied by solving physic-coupled electric, temperature, hydrodynamic, and concentration fields inside a microchannel. From an experimental point of view, the electrode structures are deposited on a silicon substrate and bonded to a PDMS microchannel to form a microfluidic chip. The motions of fluorescent particles in pumping and mixing modes were captured by using a CCD camera. By measuring the frequency response of the fluid and exciting the electrodes with the proper voltage, the fluid motions (including pumping and mixing effects) are observed inside the channel through the CCD camera. Based on the results, there is good agreement between the experimental and simulation studies.

Keywords: microfluidic, nano/micro actuator, AC electrothermal, Reynolds number, micropump, micromixer, microfabrication, mass transfer, biomedical applications

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1343 Spinach Lipid Extract as an Alternative Flow Aid for Fat Suspensions

Authors: Nizaha Juhaida Mohamad, David Gray, Bettina Wolf

Abstract:

Chocolate is a material composite with a high fraction of solid particles dispersed in a fat phase largely composed of cocoa butter. Viscosity properties of chocolate can be manipulated by the amount of fat - increased levels of fat lead to lower viscosity. However, a high content of cocoa butter can increase the cost of the chocolate and instead surfactants are used to manipulate viscosity behaviour. Most commonly, lecithin and polyglycerol polyricinoleate (PGPR) are used. Lecithin is a natural lipid emulsifier which is based on phospholipids while PGPR is a chemically produced emulsifier which based on the long continuous chain of ricinoleic acid. Lecithin and PGPR act to lower the viscosity and yield stress, respectively. Recently, natural lipid emulsifiers based on galactolipid as the functional ingredient have become of interest. Spinach lipid is found to have a high amount of galactolipid, specifically MGDG and DGDG. The aim of this research is to explore the influence of spinach lipid in comparison with PGPR and lecithin on the rheological properties of sugar/oil suspensions which serve as chocolate model system. For that purpose, icing sugar was dispersed from 40%, 45% and 50% (w/w) in oil which has spinach lipid at concentrations from 0.1 – 0.7% (w/w). Based on viscosity at 40 s-1 and yield value reported as shear stress measured at 5 s-1, it was found that spinach lipid shows viscosity reducing and yield stress lowering effects comparable to lecithin and PGPR, respectively. This characteristic of spinach lipid demonstrates great potential for it to act as single natural lipid emulsifier in chocolate.

Keywords: chocolate viscosity, lecithin, polyglycerol polyricinoleate (PGPR), spinach lipid

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1342 Combined Synchrotron Radiography and Diffraction for in Situ Study of Reactive Infiltration of Aluminum into Iron Porous Preform

Authors: S. Djaziri, F. Sket, A. Hynowska, S. Milenkovic

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The use of Fe-Al based intermetallics as an alternative to Cr/Ni based stainless steels is very promising for industrial applications that use critical raw materials parts under extreme conditions. However, the development of advanced Fe-Al based intermetallics with appropriate mechanical properties presents several challenges that involve appropriate processing and microstructure control. A processing strategy is being developed which aims at producing a net-shape porous Fe-based preform that is infiltrated with molten Al or Al-alloy. In the present work, porous Fe-based preforms produced by two different methods (selective laser melting (SLM) and Kochanek-process (KE)) are studied during infiltration with molten aluminum. In the objective to elucidate the mechanisms underlying the formation of Fe-Al intermetallic phases during infiltration, an in-house furnace has been designed for in situ observation of infiltration at synchrotron facilities combining x-ray radiography (XR) and x-ray diffraction (XRD) techniques. The feasibility of this approach has been demonstrated, and information about the melt flow front propagation has been obtained. In addition, reactive infiltration has been achieved where a bi-phased intermetallic layer has been identified to be formed between the solid Fe and liquid Al. In particular, a tongue-like Fe₂Al₅ phase adhering to the Fe and a needle-like Fe₄Al₁₃ phase adhering to the Al were observed. The growth of the intermetallic compound was found to be dependent on the temperature gradient present along the preform as well as on the reaction time which will be discussed in view of the different obtained results.

Keywords: combined synchrotron radiography and diffraction, Fe-Al intermetallic compounds, in-situ molten Al infiltration, porous solid Fe preforms

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1341 The Effects of Root Zone Supply of Aluminium on Vegetative Growth of 15 Groundnut Cultivars Grown in Solution Culture

Authors: Mosima M. Mabitsela

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Groundnut is preferably grown on light textured soils. Most of these light textured soils tend to be highly weathered and characterized by high soil acidity and low nutrient status. One major soil factor associated with infertility of acidic soils that can negatively depress groundnut yield is aluminium (Al) toxicity. In plants Al toxicity damages root cells, leading to inhibition of root growth as a result of the suppression of cell division, cell elongation and cell expansion in the apical meristem cells of the root. The end result is that roots become stunted and brittle, root hair development is poor, and the root apices become swollen. This study was conducted to determine the effects of aluminium (Al) toxicity on a range of groundnut varieties. Fifteen cultivars were tested in incremental aluminum (Al) supply in an ebb and flow solution culture laid out in a randomized complete block design. There were six aluminium (Al) treatments viz. 0 µM, 1 µM, 5.7 µM, 14.14 µM, 53.18 µM, and 200 µM. At 1 µM there was no inhibitory effect on the growth of groundnut. The inhibition of groundnut growth was noticeable from 5.7 µM to 200 µM, where the severe effect of aluminium (Al) stress was observed at 200 µM. The cultivars varied in their response to aluminium (Al) supply in solution culture. Groundnuts are one of the most important food crops in the world, and its supply is on a decline due to the light-textured soils that they thrive under as these soils are acidic and can easily solubilize aluminium (Al) to its toxic form. Consequently, there is a need to develop groundnut cultivars with high tolerance to soil acidity.

Keywords: aluminium toxicity, cultivars, reduction, root growth

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1340 Ranking the Factors That Influence the Construction Project Success: The Jordanian Perspective

Authors: Ghanim A. Bekr

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Project success is what must be done for the project to be acceptable to the client, stakeholders and end-users who will be affected by the project. The study of project success and the critical success factors (CSFs) are the means adopted to improve the effectiveness of project. This research is conducted to make an attempt to identify which variables influence the success of project implementation. This study has selected, through an extensive literature review and interviews, (83) factors categorized in (7) groups that the questionnaire respondents were asked to score. The responses from 66 professionals with an average of 15 years of experience in different types of construction projects in Jordan were collected and analyzed using SPSS and most important factors for success for various success criteria are presented depending on the relative importance index to rank the categories. The research revealed the significant groups of factors are: Client related factors, Contractor’s related factors, Project Manager (PM) related factors, and Project management related factors. In addition the top ten sub factors are: Assertion of the client towards short time of the project, availability of skilled labor, Assertion of the client towards high level of the quality, capability of the client in taking risk, previous experience of the PM in similar projects, previous experience of the contractor in similar projects, decision making by the client/ the client’s representative at the right time, assertion of client towards low cost of project, experience in project management in previous projects, and flow of the information among parties. The results would be helpful to construction project professionals in taking proactive measures for successful completion of construction projects in Jordan.

Keywords: construction projects, critical success factors, Jordan, project success

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1339 Development of LSM/YSZ Composite Anode Materials for Solid Oxide Electrolysis Cells

Authors: Christian C. Vaso, Rinlee Butch M. Cervera

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Solid oxide electrolysis cell (SOEC) is a promising technology for hydrogen production that will contribute to the sustainable energy of the future. An important component of this SOEC is the anode material and one of the promising anode material for such application is the Sr-doped LaMnO3 (LSM) and Yttrium-stabilized ZrO2 (YSZ) composite material. In this study, LSM/YSZ with different weight percent compositions of LSM and YSZ were synthesized using solid-state reaction method. The obtained samples, 60LSM/40YSZ, 50LSM/50YSZ, and 40LSM/60YSZ, were fully characterized for its microstructure using X-ray diffraction, FTIR, and SEM/EDS. EDS analysis confirmed the elemental composition and distribution of the synthesized samples. Surface morphology of the sample using SEM exhibited a well sintered and densified samples and revealed a beveled cube-like LSM morphology while the YSZ phase appeared to have a sphere-like microstructure. Density measurements using Archimedes principle showed relative densities greater than 90%. In addition, AC impedance measurement of the synthesized samples have been investigated at intermediate temperature range (400-700 °C) in an inert and oxygen gas flow environment. At pure states, LSM exhibited a high electronic conductivity while YSZ demonstrated an ionic conductivity of 3.25 x 10-4 S/cm at 700 °C under Oxygen gas environment with calculated activation energy of 0.85eV. The composite samples were also studied and revealed that as the YSZ content of the composite electrode increases, the total conductivity decreases.

Keywords: ceramic composites, fuel cells, strontium lanthanum manganite, yttria partially-stabilized zirconia

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1338 Predicting Aggregation Propensity from Low-Temperature Conformational Fluctuations

Authors: Hamza Javar Magnier, Robin Curtis

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There have been rapid advances in the upstream processing of protein therapeutics, which has shifted the bottleneck to downstream purification and formulation. Finding liquid formulations with shelf lives of up to two years is increasingly difficult for some of the newer therapeutics, which have been engineered for activity, but their formulations are often viscous, can phase separate, and have a high propensity for irreversible aggregation1. We explore means to develop improved predictive ability from a better understanding of how protein-protein interactions on formulation conditions (pH, ionic strength, buffer type, presence of excipients) and how these impact upon the initial steps in protein self-association and aggregation. In this work, we study the initial steps in the aggregation pathways using a minimal protein model based on square-well potentials and discontinuous molecular dynamics. The effect of model parameters, including range of interaction, stiffness, chain length, and chain sequence, implies that protein models fold according to various pathways. By reducing the range of interactions, the folding- and collapse- transition come together, and follow a single-step folding pathway from the denatured to the native state2. After parameterizing the model interaction-parameters, we developed an understanding of low-temperature conformational properties and fluctuations, and the correlation to the folding transition of proteins in isolation. The model fluctuations increase with temperature. We observe a low-temperature point, below which large fluctuations are frozen out. This implies that fluctuations at low-temperature can be correlated to the folding transition at the melting temperature. Because proteins “breath” at low temperatures, defining a native-state as a single structure with conserved contacts and a fixed three-dimensional structure is misleading. Rather, we introduce a new definition of a native-state ensemble based on our understanding of the core conservation, which takes into account the native fluctuations at low temperatures. This approach permits the study of a large range of length and time scales needed to link the molecular interactions to the macroscopically observed behaviour. In addition, these models studied are parameterized by fitting to experimentally observed protein-protein interactions characterized in terms of osmotic second virial coefficients.

Keywords: protein folding, native-ensemble, conformational fluctuation, aggregation

Procedia PDF Downloads 357