Search results for: contaminant transport modelling

Authors: Eman M. Sarhan, Doaa A. Ghareeb, Gabriella Ortore, Amr A. Amara, Mohamed M. El-Sayed

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Drug salting and nanoparticle-based drug delivery formulations are considered to be an effective means for rendering the hydrophobic drugs’ nano-scale dispersion in aqueous media, and thus circumventing the pitfalls of their poor solubility as well as enhancing their membrane permeability. The current study aims to increase the bioavailability of quaternary ammonium berberine through acid salting and biodegradable bovine serum albumin (BSA)-based nanoparticulate drug formulation. Berberine hydroxide (BBR-OH) that was chemically synthesized by alkalization of the commercially available berberine hydrochloride (BBR-HCl) was then acidified to get Di-berberine sulfate (BBR)₂SO₄. The purified crystals were spectrally characterized. The desolvation technique was optimized for the preparation of size-controlled BSA-BBR-HCl, BSA-BBR-OH, and BSA-(BBR)₂SO₄ nanoparticles. Particle size, zeta potential, drug release, encapsulation efficiency, Fourier transform infrared spectroscopy (FTIR), tandem MS-MS spectroscopy, energy-dispersive X-ray spectroscopy (EDX), scanning and transmitting electron microscopic examination (SEM, TEM), in vitro bioactivity, and in silico drug-polymer interaction were determined. BSA (PDB ID; 4OR0) protonation state at different pH values was predicted using Amber12 molecular dynamic simulation. Then blind docking was performed using Lamarkian genetic algorithm (LGA) through AutoDock4.2 software. Results proved the purity and the size-controlled synthesis of berberine-BSA-nanoparticles. The possible binding poses, hydrophobic and hydrophilic interactions of berberine on BSA at different pH values were predicted. Antioxidant, anti-hemolytic, and cell differentiated ability of tested drugs and their nano-formulations were evaluated. Thus, drug salting and the potentially effective albumin berberine nanoparticle formulations can be successfully developed using a well-optimized desolvation technique and exhibiting better in vitro cellular bioavailability.

Keywords: berberine, BSA, BBR-OH, BBR-HCl, BSA-BBR-HCl, BSA-BBR-OH, (BBR)₂SO₄, BSA-(BBR)₂SO₄, FTIR, AutoDock4.2 Software, Lamarkian genetic algorithm, SEM, TEM, EDX

Procedia PDF Downloads 156

Authors: Jacob Seddlemeyer, Tahar Messadi, Hongmei Gu, Mahboobeh Hemmati

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The main purpose of this first tier of the study is to quantify and compare the embodied environmental impacts associated with alternative materials applied to Adohi Hall, a residence building at the University of Arkansas campus, Fayetteville, AR. This 200,000square foot building has5 stories builtwith mass timber and is compared to another scenario where the same edifice is built with a steel frame. Based on the defined goal and scope of the project, the materials respectivetothe respective to the two building options are compared in terms of Global Warming Potential (GWP), starting from cradle to the construction site, which includes the material manufacturing stage (raw material extract, process, supply, transport, and manufacture) plus transportation to the site (module A1-A4, based on standard EN 15804 definition). The consumedfossil fuels and emitted CO2 associated with the buildings are the major reason for the environmental impacts of climate change. In this study, GWP is primarily assessed to the exclusion of other environmental factors. The second tier of this work is to evaluate Tally’s performance in the decision-making process through the design phases, as well as determine its strengths and weaknesses. Tally is a Life Cycle Assessment (LCA) tool capable of conducting a cradle-to-grave analysis. As opposed to other software applications, Tally is specifically targeted at buildings LCA. As a peripheral application, this software tool is directly run within the core modeling application platform called Revit. This unique functionality causes Tally to stand out from other similar tools in the building sector LCA analysis. The results of this study also provide insights for making more environmentally efficient decisions in the building environment and help in the move forward to reduce Green House Gases (GHGs) emissions and GWP mitigation.

Keywords: comparison, GWP, LCA, materials, tally

Procedia PDF Downloads 210

Authors: Rahma Goussi, Walid Derbali, Arafet Manaa, Simone Cantamessa, Graziella Berta, Chedly Abdelly, Roberto Barbato

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Salinity is one of the most important abiotic affecting plant growth and productivity worldwide. Photosynthesis, together with cell growth, is among the primary processes to be affected by salinity. Here, we report the effects of salinity stress on the primary processes of photosynthesis in a model halophyte Thellungiella Salsuginea. Plants were cultivated in hydroponic system with different NaCl concentrations (0, 100, 200 and 400 mM) during 2 weeks. The obtained results showed an obvious change in the photosynthetic efficiency of photosystem I (PSI) and phostosytem II (PSII), related to NaCl concentration supplemented to the medium and the stress duration considered. With moderate salinity (100 and 200 mM NaCl), no significant variation was observed in photosynthetic parameters of PSI and PSII and Chl fluorescence whatever the time of stress application. Also, the photosynthesis apparatus Fo, Fm and Fv fluorescence, as well as Fv/Fm were not affected by salt stress. While a significant decrease was observed on quantum yields Y(I), Y(II) and electron transport rate ETR(I), ETR(II) under high salt treatment (400 mM NaCl) with prolonged period (15 days). This reduction is quantitatively compensated by a corresponding increase of energy dissipation Y(NPQ) and a progressive decrease in Fv/Fm under salt treatment. The intensity of the OJIP fluorescence transient decreased with increase in NaCl concentration, with a major effect observed during prolonged period of salt stress. Ultrastructural analysis with Light Microscopy and Transmission Electron Microscopy of T. salsuginea chloroplasts showed some cellular changes, such as the shape of the mesophyll cells and number of chloroplast/cell only under higher NaCl concentration. Salt-stress caused the swelling of thylakoids in T. Salsuginea mesophyll with more accumulation of starch as compared to control plant.

Keywords: fluorescence, halophyte, photosynthesis, salt stress

Procedia PDF Downloads 356

Authors: Gianvito Colucci, Valeria Di Cosmo, Matteo Nicoli, Orsola Maria Robasto, Laura Savoldi

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The hydrogen value chain deployment is likely to be boosted in the near term by the energy security measures planned by European countries to face the recent energy crisis. In this context, some countries are recognized to have a crucial role in the geopolitics of hydrogen as importers, consumers and exporters. According to the European Hydrogen Backbone Initiative, Italy would be part of one of the 5 corridors that will shape the European hydrogen market. However, the set targets are very ambitious and require large investments to rapidly develop effective hydrogen policies: in this regard, scenario analysis is becoming increasingly important to support energy planning, and energy system optimization models appear to be suitable tools to quantitively carry on that kind of analysis. The work aims to assess the competitiveness of hydrogen in contributing to the Italian energy security in the coming years, under different price and import conditions, using the energy system model TEMOA-Italy. A wide spectrum of hydrogen technologies is included in the analysis, covering the production, storage, delivery, and end-uses stages. National production from fossil fuels with and without CCS, as well as electrolysis and import of low-carbon hydrogen from North Africa, are the supply solutions that would compete with other ones, such as natural gas, biomethane and electricity value chains, to satisfy sectoral energy needs (transport, industry, buildings, agriculture). Scenario analysis is then used to study the competition under different price and import conditions. The use of TEMOA-Italy allows the work to catch the interaction between the economy and technological detail, which is much needed in the energy policies assessment, while the transparency of the analysis and of the results is ensured by the full accessibility of the TEMOA open-source modeling framework.

Keywords: energy security, energy system optimization models, hydrogen, natural gas, open-source modeling, scenario analysis, TEMOA

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Authors: Ana Asratashvili

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One of the main issues of state’s economic policy is the environmental problems. The development of society is implementing by the connection with nature. A human being needs different material resources which must be got by the influence on the nature. This relationship between nature and society is complicated and controversial and it was changing from time to time according to human’s evolution. The imprudent and unreasonable usage of natural resources, scientific-technological revolution and the hard pollution of nature related to it caused the disruption of environmental balance between nature and society which has been made for ages and destructively acted on society and environment. Environmental protection is one of the major issues of the European Union all over the world. The aim of EU environmental policy is to improve ecological conditions. Besides, it aims encouraging of careful and rational usage of natural resources. At the same time, the union tries to raise problems related to environmental protection at the international level. After that when scientists concluded anthropogenic impact of human on the nature causes climate changes, the special attention was paid to the environmental protection by developed countries. Global warming will cause floods, storms, draughts and desertification and to solve these results presumably will cost 20% of World GDP by 2050 for developed countries, if, of course, it does not make strict environmental policy. EU member countries have pretty strict environmental standards. Their defense is observed by different state institutions. According to impacts on nature throughout the world the most polluted fumes are made by electricity facilities (44%), transport (20%), industry (18%), domestic and service sector (17%). The special concern to the issues related to the importance of environment by environmentalists is caused by low self-esteem of population about the problems of environment. According to their mind, population is engaged with daily difficulties so that they don’t react much on environmental problems. Correspondingly, the main task for environmental organizations is to inform population and raise self-esteem about environmental issues.

Keywords: economic policy, environment, technological revolution, pollution, environmental, standards, self-esteem

Procedia PDF Downloads 281

Authors: Zainab Abbas Soharwardi, Chunli Su, Harold Wilson Tumwitike Mapoma, Syed Zahid Aziz, Mahmut Ince

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This study investigated the spatial variations of groundwater chemistry used by communities in Lahore city with emphasis on arsenic (As) and fluoride (F) levels. A total of 472 tubewell samples were collected from 7 towns and analyzed for physical and chemical parameters, including pH, turbidity, electrical conductivity (EC), total dissolved solids (TDS), total hardness, HCO3, Ca2+, Mg2+, Na+, K+, SO42-, Cl-, NO3-, NO2-, F- and As. There were significant spatial variations observed for total hardness, TDS, HCO3, NO3 and As. In general, the south-east of the city displayed higher TH and HCO3 while the north-east showed significantly higher As concentrations attributed to the heterogeneity of the aquifer and industrial activities. In most cases, As was higher than WHO limit value. Indiscriminate disposal of domestic and commercial wastewater into River Ravi is the cause of elevated NO3 observed in the north-west compared to other places in the area. Investigation of the groundwater type revealed facies in the order: Ca-Mg-HCO3-SO4 > Mg-Ca-HCO3-SO4 > Ca-Mg-HCO3-SO4-Cl > Mg-Ca-HCO3-SO4 > Ca-HCO3-SO4 > Ca-Mg-SO4-HCO3. The plausible mineralization control mechanism seems to be that of carbonate weathering, although silicate weathering is probable. Moreover, PHREEQC model results showed that the groundwater was under saturated with respect to evaporites (anhydrite, fluorite, gypsum and halite) while generally equilibrium to saturated with respect to aragonite, calcite and dolomite. The Hierarchical Cluster Analysis (HCA) showed that pH significantly affected As, F, NO3 and NO2 while HCO3 contributing most to the observed TDS values in Lahore. It is concluded that inherent mineral dissolution/ precipitation, pH, oxic conditions, anthropogenic activities, atmospheric transport/ wet deposition, microbial activities and surface soil characteristics play their significant roles in elevating both As and F in the city's groundwater.

Keywords: Lahore, arsenic, fluoride, groundwater

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Authors: M. S. Maglasang, S. O. Palacio, L. P. Ogdoc

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Business Process Outsourcing has been one of the fastest growing and emerging industry in the Philippines today. Unlike most of the contact service centers, more popularly known as "call centers", The BPO Industry’s primary outsourced service is performing audits of the global clients' logistics. As a service industry, manpower is considered as the most important yet the most expensive resource in the company. Because of this, there is a need to maximize the human resources so people are effectively and efficiently utilized. The main purpose of the study is to optimize the current manpower resources through effective distribution and assignment of different types of bills to the different skill-level of data entry operators. The assignment model parameters include the average observed time matrix gathered from through time study, which incorporates the learning curve concept. Subsequently, a simulation model was made to duplicate the arrival rate of demand which includes the different batches and types of bill per day. Next, a mathematical linear programming model was formulated. Its objective is to minimize direct labor cost per bill by allocating the different types of bills to the different skill-levels of operators. Finally, a hypothesis test was done to validate the model, comparing the actual and simulated results. The analysis of results revealed that the there’s low utilization of effective capacity because of its failure to determine the product-mix, skill-mix, and simulated demand as model parameters. Moreover, failure to consider the effects of learning curve leads to overestimation of labor needs. From 107 current number of operators, the proposed model gives a result of 79 operators. This results to an increase of utilization of effective capacity to 14.94%. It is recommended that the excess 28 operators would be reallocated to the other areas of the department. Finally, a manpower capacity planning model is also recommended in support to management’s decisions on what to do when the current capacity would reach its limit with the expected increasing demand.

Keywords: optimization modelling, linear programming, simulation, time and motion study, capacity planning

Procedia PDF Downloads 498

Authors: Mia Françoise

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This report aims to develop a strategy for assisting short-term investors to benefit from the current economic climate in South Africa by utilizing technical analysis techniques and predictive analytics. As part of this research, value investing and technical analysis principles will be combined to maximize returns for South African investors while optimizing volatility. As an emerging market, South Africa offers many opportunities for high growth in sectors where other developed countries cannot grow at the same rate. Investing in South African companies with significant growth potential can be extremely rewarding. Although the risk involved is more significant in countries with less developed markets and infrastructure, there is more room for growth in these countries. According to recent research, the offshore market is expected to outperform the local market over the long term; however, short-term investments in the local market will likely be more profitable, as the Johannesburg Stock Exchange is predicted to outperform the S&P500 over the short term. The instabilities in the economy contribute to increased market volatility, which can benefit investors if appropriately utilized. Price prediction and portfolio optimization comprise the two primary components of this methodology. As part of this process, statistics and other predictive modeling techniques will be used to predict the future performance of stocks listed on the Johannesburg Stock Exchange. Following predictive data analysis, Modern Portfolio Theory, based on Markowitz's Mean-Variance Theorem, will be applied to optimize the allocation of assets within an investment portfolio. By combining different assets within an investment portfolio, this optimization method produces a portfolio with an optimal ratio of expected risk to expected return. This methodology aims to provide a short-term investment with a stock portfolio that offers the best risk-to-return profile for stocks listed on the JSE by combining price prediction and portfolio optimization.

Keywords: financial stocks, optimized asset allocation, prediction modelling, South Africa

Procedia PDF Downloads 74

Authors: Hadjer Didouh, Mohammed Hadj Melliani, Izzeddine Sameut Bouhaik

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Corrosion is a serious problem in industrial installations or metallic transport pipes. Corrosion is an interfacial process controlled by several parameters. The presence of microorganisms affects the kinetics of corrosion. This type of corrosion is often referred to as bio-corrosion or corrosion influenced by microorganisms (MIC). The action of a microorganism or a bacterium is carried out by the formation of biofilm following its attachment to the metal surface. The formation of biofilm isolates the metal surface from its environment and allows the bacteria to control the parameters of the metal/bacteria interface. Biofilm formation by sulfate-reducing bacteria (SRB) X52 steel poses substantial challenges in the oil and gas industry SONATRACH of Algeria. This research delves into the complex attachment mechanisms employed by SRB biofilm on X52 carbon steel and investigates innovative strategies for effective mitigation using biocides. The exploration commences by elucidating the underlying mechanisms facilitating SRB biofilm adhesion to X52 carbon steel, considering factors such as surface morphology, electrostatic interactions, and microbial extracellular substances. Advanced microscopy and spectroscopic techniques provide support to the attachment processes, laying the foundation for targeted mitigation strategies. The use of 100 ppm of Moringa Oleifera extract biocide as a promising approach to control and prevent SRB biofilm formation on X52 carbon steel surfaces. Green extracts undergo evaluation for their effectiveness in disrupting biofilm development while ensuring the integrity of the steel substrate. Systematic analysis is conducted on the biocide's impact on the biofilm's structural integrity, microbial viability, and overall attachment strength. This two-pronged investigation aims to deepen our comprehension of SRB biofilm dynamics and contribute to the development of effective strategies for mitigating its impact on X52 carbon steel.

Keywords: attachment, bio-corrosion, biofilm, metal/bacteria interface

Procedia PDF Downloads 56

Authors: Oluwayemisi Femi-Pius, Kazeem Arogundade, Eberechukwu Eke, Jimmy Eko

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Introduction: Globally, community involvement in improving their own health has been widely adopted as a strategy in Sub-Saharan Africa principally to ensure equitable access to essential health care as well as improve the uptake of maternal and newborn health services especially in poor-resource settings. Method: The Saving Mother Giving Life (SMGL) Initiative implemented by Pathfinder International with funding support from USAID conducted a Health Facility Assessment (HFA) and found out that maternal mortality ratio in Cross River State was 812 per 100,000 live birth and perinatal mortality was 160 per 1000 live birth. To reduce maternal and perinatal mortality, Pathfinder International mobilized, selected and trained community members as community volunteers, traditional birth attendants, and emergency transport service volunteer drivers mainly to address the delay in decision making and reaching the health facility among pregnant women. Results: The results showed that maternal mortality ratio in Cross River State decrease by 25% from 812 per 100,000 live birth at baseline to 206 per 100,000 live birth at June 2018 and perinatal mortality reduced by 35% from 160 per 100,000 at baseline to 58 per 1000 live birth at June 2018. Data also show that ANC visit increased from 7,451 to 11,344; institutional delivery increased from 8,931 at baseline to 10,784 in June 2018. There was also a remarkable uptake of post-partum family planning from 0 at baseline to 233 in June 2018. Conclusion: There is clear evidence that community involvement yields positive maternal outcomes and is pivotal for sustaining most health interventions.

Keywords: maternal mortality, Nigeria, pathfinder international, perinatal mortality, saving mother giving life

Procedia PDF Downloads 172

Authors: Mohamed Sadok Bensalem, Soulef Amamria, Khaled Lazzez, Mohamed Ghanmi

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The southern-central Tunisian Atlas presents a typical example of external zone. It occupies a particular position in the North African chains: firstly, it is the eastern limit of atlassicstructures; secondly, it is the edges between the belts structures to the north and the stable Saharan platform in the south. The evolution of deformation studyis based on several methods such as classical or numerical methods. The principals parameters controlling the genesis of folds in the southern central Tunisian Atlas are; the reactivation of pre-existing faults during later compressive phase, the evolution of decollement level, and the relation between thin and thick-skinned. One of the more principal characters of the southern-central Tunisian Atlas is the variation of belts structures directions determined by: NE-SW direction named the attlassic direction in Tunisia, the NW-SE direction carried along the Gafsa fault (the oriental limit of southern atlassic accident), and the E-W direction defined in the southern Tunisian Atlas. This variation of direction is the result of an important variation of deformation during different tectonics phases. A classical modeling of the Jebel ElKebar anticline, based on faults throw of the pre-existing faults and its reactivation during compressive phases, shows the importance of extensional deformation, particular during Aptian-Albian period, comparing with that of later compression (Alpine phases). A numerical modeling, based on the software Rampe E.M. 1.5.0, applied on the anticline of Jebel Orbata confirms the interpretation of “fault related fold” with decollement level within the Triassic successions. The other important parameter of evolution of deformation is the vertical migration of decollement level; indeed, more than the decollement level is in the recent series, most that the deformation is accentuated. The evolution of deformation is marked the development of duplex structure in Jebel AtTaghli (eastern limit of Jebel Orbata). Consequently, the evolution of deformation is proportional to the depth of the decollement level, the most important deformation is in the higher successions; thus is associated to the thin-skinned deformation; the decollement level permit the passive transfer of deformation in the cover.

Keywords: evolution of deformation, pre-existing faults, decollement level, thin-skinned

Procedia PDF Downloads 111

Authors: Jiazhen Chen, Yue Sun, Joanne Yip, Kit-Lun Yick

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The design of sports bras poses a considerable challenge due to the difficulty in accurately predicting the wearing result after computer-aided design (CAD). It needs repeated physical try-on or virtual try-on to obtain a comfortable pressure range during motion. Specifically, in the context of running, the exact support area and force exerted on the breasts remain unclear. Consequently, obtaining an effective method to design the sports bra pads shape becomes particularly challenging. This predicament hinders the successful creation and production of sports bras that cater to women's health needs. The purpose of this study is to propose an effective method to obtain the 3D shape of sports bra pads and to understand the relationship between the supporting force and the 3D shape parameters of the pads. Firstly, the static 3D shape of the sports bra pad and human motion data (Running) are obtained by using the 3D scanner and advanced 4D scanning technology. The 3D shape of the sports bra pad is parameterised and simplified by Free-form Deformation (FFD). Then the sub-models of sports bra and human body are constructed by segmenting and meshing them with MSC Apex software. The material coefficient of sports bras is obtained by material testing. The Marc software is then utilised to establish a dynamic contact model between the human breast and the sports bra pad. To realise the reverse design of the sports bra pad, this contact model serves as a forward model for calculating the inverse problem. Based on the forward contact model, the inverse problem of the 3D shape parameters of the sports bra pad with the target bra-wearing pressure range as the boundary condition is solved. Finally, the credibility and accuracy of the simulation are validated by comparing the experimental results with the simulations by the FE model on the pressure distribution. On the one hand, this research allows for a more accurate understanding of the support area and force distribution on the breasts during running. On the other hand, this study can contribute to the customization of sports bra pads for different individuals. It can help to obtain sports bra pads with comfortable dynamic pressure.

Keywords: sports bra design, breast motion, running, inverse problem, finite element dynamic model

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Authors: Maulita Sari Hani, Abraham B. Sianipar, Abdi Hasan, Erfa Canistya, Ismail Alaydrus, Asril Djunaidi

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Whale shark tourism offer potential benefits to support economic alternative livelihood. Since 2017, Conservation International Indonesia worked in Sumbawa to monitor whale shark distribution and identified species aggregation in Teluk Saleh. We conducted a survey on May 23th-27th, 2018 and involved 86 local community from five hamlets in Labuan Jambu village. Furthermore, forum group discussion (FGD) held with 20 village representative on July 30th, 2018. The result of frequency distribution demonstrated 95% of respondents show positive perceptions towards sustainable development of whale shark tourism with 40% willing to participate in boat rental services. The community also proposes to participate in providing other tourism services including the local guide (12%), food and beverage or F&B (8%), local transport (8%), and homestay (6%). 34% of respondents agreed to establish a new institution (under village officials) to coordinate tourism services provided by the local community. We also conducted participatory mapping with 15 key informants where the result confirmed 13 areas of whale shark aggregation with all-year-round sightings. The FGD results in 20 participants ready to start the pilot project of community-based whale shark tourism in August 2018, including 4 boat rental (3 speedboats and 1 floating cage boat), 6 homestays, 4 car rentals, 1 F&B, 1 gear rental, 2 guides, and 2 local products. In addition, we facilitate village official in establishing policy and regulations for whale shark conservation and sustainable community-based tourism through village regulation, code of conduct, best practices, and capacity building program.

Keywords: marine wildlife tourism, elasmobranch, conservation, sustainable tourism, co-management

Procedia PDF Downloads 151

Authors: Juan Alfredo Guevara Carrio, Swamy Toolahalli Thipperudra, Riddhi Naik Dharmeshbhai, Sergio Graniero Echeverrigaray, Jose Vitorio Emiliano, Antonio Helio Castro

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In order to advance the hydrogen economy, several industrial sectors can potentially benefit from the trillions of stimulus spending for post-coronavirus. Blending hydrogen into natural gas pipeline networks has been proposed as a means of delivering it during the early market development phase, using separation and purification technologies downstream to extract the pure H₂ close to the point of end-use. This first step has been mentioned around the world as an opportunity to use existing infrastructures for immediate decarbonisation pathways. Among current technologies used to extract hydrogen from mixtures in pipelines or liquid carriers, membrane separation can achieve the highest selectivity. The most efficient approach for the separation of H₂ from other substances by membranes is offered from the research of 2D layered materials due to their exceptional physical and chemical properties. Graphene-based membranes, with their distribution of pore sizes in nanometers and angstrom range, have shown fundamental and economic advantages over other materials. Their combination with the structure of ceramic and geopolymeric materials enabled the synthesis of nanocomposites and the fabrication of membranes with long-term stability and robustness in a relevant range of physical and chemical conditions. Versatile separation modules have been developed for hydrogen separation, which adaptability allows their integration in industrial prototypes for applications in heavy transport, steel, and cement production, as well as small installations at end-user stations of pipeline networks. The developed membranes and prototypes are a practical contribution to the technological challenge of supply pure H₂ for the mentioned industries as well as hydrogen energy-based fuel cells.

Keywords: graphene nano-composite membranes, hydrogen separation and purification, separation modules, indsutrial prototype

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Authors: Simran Kaur, Paul J. Van Geel

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A coupled Thermal-Mechanical-Biological (TMB) model was developed for the analysis of impacts of temperatures on waste stabilization at a Municipal Solid Waste (MSW) landfill in Quebec, Canada using COMSOL Multiphysics, a finite element-based software. For waste placed in landfills in Northern climates during winter months, it can take months or even years before the waste approaches ideal temperatures for biodegradation to occur. Therefore, the proposed model links biodegradation induced strain in MSW to waste temperatures and corresponding heat generation rates as a result of anaerobic degradation. This provides a link between the thermal-biological and mechanical behavior of MSW. The thermal properties of MSW are further linked to density which is tracked and updated in the mechanical component of the model, providing a mechanical-thermal link. The settlement of MSW is modelled based on the concept of viscoelasticity. The specific viscoelastic model used is a single Kelvin – Voight viscoelastic body in which the finite element response is controlled by the elastic material parameters – Young’s Modulus and Poisson’s ratio. The numerical model was validated with 10 years of temperature and settlement data collected from a landfill in Ste. Sophie, Quebec. The coupled TMB modelling framework, which simulates placement of waste lifts as they are placed progressively in the landfill, allows for optimization of several thermal and mechanical parameters throughout the depth of the waste profile and helps in better understanding of temperature dependence of MSW stabilization. The model is able to illustrate how waste placed in the winter months can delay biodegradation-induced settlement and generation of landfill gas. A delay in waste stabilization will impact the utilization of the approved airspace prior to the placement of a final cover and impact post-closure maintenance. The model provides a valuable tool to assess different waste placement strategies in order to increase airspace utilization within landfills operating under different climates, in addition to understanding conditions for increased gas generation for recovery as a green and renewable energy source.

Keywords: coupled model, finite element modeling, landfill, municipal solid waste, waste stabilization

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Authors: Anuj Kumar, Kummara M. Rao, Sung S. Han

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Bone tissue engineering has emerged as a potentially alternative method for localized bone defects or diseases, congenital deformation, and surgical reconstruction. The designing and the fabrication of the ideal scaffold is a great challenge, in restoring of the damaged bone tissues via cell attachment, proliferation, and differentiation under three-dimensional (3D) biological micro-/nano-environment. In this case, hydrogel system composed of high hydrophilic 3D polymeric-network that is able to mimic some of the functional physical and chemical properties of the extracellular matrix (ECM) and possibly may provide a suitable 3D micro-/nano-environment (i.e., resemblance of native bone tissues). Thus, this proposed hydrogel system is highly permeable and facilitates the transport of the nutrients and metabolites. However, the use of hydrogels in bone tissue engineering is limited because of their low mechanical properties (toughness and stiffness) that continue to posing challenges in designing and fabrication of tough and stiff hydrogels along with improved bioactive properties. For this purpose, in our lab, polyacrylamide-based hybrid hydrogels were synthesized by involving sodium alginate, cellulose nanocrystals and silica-based glass using one-step free-radical polymerization. The results showed good in vitro apatite-forming ability (biomineralization) and improved mechanical properties (under compression in the form of strength and stiffness in both wet and dry conditions), and in vitro osteoblastic (MC3T3-E1 cells) cytocompatibility. For in vitro cytocompatibility assessment, both qualitative (attachment and spreading of cells using FESEM) and quantitative (cell viability and proliferation using MTT assay) analyses were performed. The obtained hybrid hydrogels may potentially be used in bone tissue engineering applications after establishment of in vivo characterization.

Keywords: bone tissue engineering, cellulose nanocrystals, hydrogels, polyacrylamide, sodium alginate

Procedia PDF Downloads 140

Authors: Steffen Illig, Alexander S. Eggeman, Alessandro Troisi, Stephen G. Yeates, John E. Anthony, Henning Sirringhaus

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Large-amplitude intermolecular vibrations in combination with complex shaped transfer integrals generate a thermally fluctuating energetic landscape. The resulting dynamic disorder and its intrinsic presence in organic semiconductors is one of the most fundamental differences to their inorganic counterparts. Dynamic disorder is believed to govern many of the unique electrical and optical properties of organic systems. However, the low energy nature of these vibrations makes it difficult to access them experimentally and because of this we still lack clear molecular design rules to control and reduce dynamic disorder. Applying a novel technique based on electron diffraction we encountered strong intermolecular, thermal vibrations in every single organic material we studied (14 up to date), indicating that a large degree of dynamic disorder is a universal phenomenon in organic crystals. In this paper a new molecular design strategy will be presented to avoid dynamic disorder. We found that small molecules that have their side chains attached to the long axis of their conjugated core have been found to be less likely to suffer from dynamic disorder effects. In particular, we demonstrate that 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothio-phene (C8-BTBT) and 2,9-di-decyl-dinaphtho-[2,3-b:20,30-f]-thieno-[3,2-b]-thiophene (C10DNTT) exhibit strongly reduced thermal vibrations in comparison to other molecules and relate their outstanding performance to their lower dynamic disorder. We rationalize the low degree of dynamic disorder in C8-BTBT and C10-DNTT with a better encapsulation of the conjugated cores in the crystal structure which helps reduce large amplitude thermal motions. The work presented in this paper provides a general strategy for the design of new classes of very high mobility organic semiconductors with low dynamic disorder.

Keywords: charge transport, C8-BTBT, C10-DNTT, dynamic disorder, organic semiconductors, thermal vibrations

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Authors: Yahia Massinissa, Yahia Mouloud

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Cystic fibrosis (CF), the most common lethal genetic disease in the Europe population, is caused by mutations in the transmembrane conductance regulator gene (CFTR). It affects most organs including an epithelial tissue, base of hydroelectrolytic transepithelial transport, notably that aerial ways, the pancreas, the biliary ways, the intestine, sweat glands and the genital tractus. The gene whose anomalies are responsible of the cystic fibrosis codes for a protein Cl channel named CFTR (cystic fibrosis transmembrane conductance regulator) that exercises multiple functions in the cell, one of the most important in control of sodium and chlorine through epithelia. The deficient function translates itself notably by an abnormal production of viscous secretion that obstructs the execrator channels of this target organ: one observes then a dilatation, an inflammation and an atrophy of these organs. It also translates itself by an increase of the concentration in sodium and in chloride in sweat, to the basis of the sweat test. In order to do a phenotypical and genotypical diagnosis at a part of the Algerian population, our survey has been carried on 16 patients with evocative symptoms of the cystic fibrosis at that the clinical context has been confirmed by a sweat test. However, anomalies of the CFTR gene have been determined by electrophoresis in gel of polyacrylamide of the PCR products (polymerase chain reaction), after enzymatic digestion, then visualized to the ultraviolet (UV) after action of the ethidium bromide. All mutations detected at the time of our survey have already been identified at patients attained by this pathology in other populations of the world. However, the important number of found mutation with regard to the one of the studied patients testifies that the origin of this big clinical variability that characterizes the illness in the consequences of an enormous diversity of molecular defects of the CFTR gene.

Keywords: cystic fibrosis, CFTR gene, polymorphism, algerian population, sweat test, genotypical diagnosis

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Authors: Ebenezer O. Ige, Funmilayo H. Oyelami, Joshua Olutayo-Irheren, Joseph T. Okunlola

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Hyperthermia therapy is an adjuvant procedure during which perfused body tissues is subjected to elevated range of temperature in bid to achieve improved drug potency and efficacy of cancer treatment. While a selected class of hyperthermia techniques is shouldered on the thermal radiations derived from single-sourced electro-radiation measures, there are deliberations on conjugating dual radiation field sources in an attempt to improve the delivery of therapy procedure. This paper numerically explores the thermal effectiveness of combined infrared hyperemia having nanoparticle recirculation in the vicinity of imposed magnetic field on subcutaneous strata of a model lesion as ablation scheme. An elaborate Spectral relaxation method (SRM) was formulated to handle equation of coupled momentum and thermal equilibrium in the blood-perfused tissue domain of a spongy fibrous tissue. Thermal diffusion regimes in the presence of external magnetic field imposition were described leveraging on the renowned Roseland diffusion approximation to delineate the impact of radiative flux within the computational domain. The contribution of tissue sponginess was examined using mechanics of pore-scale porosity over a selected of clinical informed scenarios. Our observations showed for a substantial depth of spongy lesion, magnetic field architecture constitute the control regimes of hemodynamics in the blood-tissue interface while facilitating thermal transport across the depth of the model lesion. This parameter-indicator could be utilized to control the dispensing of hyperthermia treatment in intravenous perfused tissue.

Keywords: spectra relaxation scheme, thermal equilibrium, Roseland diffusion approximation, hyperthermia therapy

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Authors: Rimon Rafiah

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This paper will present a combination of two seemingly unrelated models, which are the one for estimating economic development impacts as a result of transportation investment and the other for increasing CAV penetration in order to reduce congestion. Measuring economic development impacts resulting from transportation investments is becoming more recognized around the world. Examples include the UK’s Wider Economic Benefits (WEB) model, Economic Impact Assessments in the USA, various input-output models, and additional models around the world. The economic impact model is based on WEB and is based on the following premise: investments in transportation will reduce the cost of personal travel, enabling firms to be more competitive, creating additional throughput (the same road allows more people to travel), and reducing the cost of travel of workers to a new workplace. This reduction in travel costs was estimated in out-of-pocket terms in a given localized area and was then translated into additional employment based on regional labor supply elasticity. This additional employment was conservatively assumed to be at minimum wage levels, translated into GDP terms, and from there into direct taxation (i.e., an increase in tax taken by the government). The CAV model is based on economic principles such as CAV usage, supply, and demand. Usage of CAVs can increase capacity using a variety of means – increased automation (known as Level I thru Level IV) and also by increased penetration and usage, which has been predicted to go up to 50% by 2030 according to several forecasts, with possible full conversion by 2045-2050. Several countries have passed policies and/or legislation on sales of gasoline-powered vehicles (none) starting in 2030 and later. Supply was measured via increased capacity on given infrastructure as a function of both CAV penetration and implemented technologies. The CAV model, as implemented in the USA, has shown significant savings in travel time and also in vehicle operating costs, which can be translated into economic development impacts in terms of job creation, GDP growth and salaries as well. The models have policy implications as well and can be adapted for use in Japan as well.

Keywords: CAV, economic development, WEB, transport economics

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Authors: Vincenzo Piemonte

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The liver is a complex, large-scale biochemical reactor which plays a unique role in the human physiology. When liver ceases to perform its physiological activity, a functional replacement is required. Actually, liver transplantation is the only clinically effective method of treating severe liver disease. Anyway, the aforementioned therapeutic approach is hampered by the disparity between organ availability and the number of patients on the waiting list. In order to overcome this critical issue, research activities focused on liver support device systems (LSDs) designed to bridging patients to transplantation or to keep them alive until the recovery of native liver function. In recirculating albumin dialysis devices, such as MARS (Molecular Adsorbed Recirculating System), adsorption is one of the fundamental steps in albumin-dialysate regeneration. Among the albumin-bound toxins that must be removed from blood during liver-failure therapy, bilirubin and tryptophan can be considered as representative of two different toxin classes. The first one, not water soluble at physiological blood pH and strongly bounded to albumin, the second one, loosely albumin bound and partially water soluble at pH 7.4. Fixed bed units are normally used for this task, and the design of such units requires information both on toxin adsorption equilibrium and kinetics. The most common adsorptive media used in LSDs are activated carbon, non-ionic polymeric resins and anionic resins. In this paper, bilirubin adsorption isotherms on different adsorptive media, such as polymeric resin, albumin-coated resin, anionic resin, activated carbon and alginate beads with entrapped albumin are presented. By comparing all the results, it can be stated that the adsorption capacity for bilirubin of the five different media increases in the following order: Alginate beads < Polymeric resin < Albumin-coated resin < Activated carbon < Anionic resin. The main focus of this paper is to provide useful guidelines for the optimization of liver support devices which implement adsorption columns to remove albumin-bound toxins from albumin dialysate solutions.

Keywords: adsorptive media, adsorption equilibrium, artificial liver devices, bilirubin, mathematical modelling

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Authors: Guillaume Richard, Sarra Zaied

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Marine waste quantities increase more and more, 5 million tons of plastic waste enter the ocean every year. Their spatiotemporal distribution is never homogeneous and depends mainly on the hydrodynamic characteristics of the environment, as well as the size and location of the waste. As part of optimizing collect of marine plastic wastes, it is important to measure and monitor their evolution over time. In this context, diverse studies have been dedicated to describing waste behavior in order to identify its accumulation in ocean areas. None of the existing tools which track objects at sea had the objective of tracking down a slick of waste. Moreover, the applications related to marine waste are in the minority compared to rescue applications or oil slicks tracking applications. These approaches are able to accurately simulate an object's behavior over time but not during the collection mission of a waste sheet. This paper presents numerical modeling of a boat’s wake impact on the floating marine waste behavior during a collection mission. The aim is to predict the trajectory of a marine waste slick to optimize its collection using meteorological data of ocean currents, wind, and possibly waves. We have made the choice to use Ocean Parcels which is a Python library suitable for trajectoring particles in the ocean. The modeling results showed the important role of advection and diffusion processes in the spatiotemporal distribution of floating plastic litter. The performance of the proposed method was evaluated on real data collected from the Copernicus Marine Environment Monitoring Service (CMEMS). The results of the evaluation in Cape of Good Hope (South Africa) prove that the proposed approach can effectively predict the position and velocity of marine litter during collection, which allowed for optimizing time and more than $90\%$ of the amount of collected waste.

Keywords: marine litter, advection-diffusion equation, sea current, numerical model

Procedia PDF Downloads 75

Authors: Mayowa Saheed Sanusi A, Musiliu Olushola Sunmonua, Abdulquadri Alakab Owolabi Raheema, Adeyemi Ikimot Adejokea

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The development of healthy cookies for health-conscious consumers cannot be overemphasized in the present global health crisis. This study was aimed to evaluate and model the influence of ripeness levels of papaya puree (unripe, ripe and overripe), oven temperature (130°C, 150°C and 170°C) and oven rack speed (stationary, 10 and 20 rpm) on physicochemical properties of papaya-based cookies using Response Surface Methodology (RSM). The physicochemical properties (baking time, cookies mass, cookies thickness, spread ratio, proximate composition, Calcium, Vitamin C and Total Phenolic Content) were determined using standard procedures. The data obtained were statistically analysed at p≤0.05 using ANOVA. The polynomial regression model of response surface methodology was used to model the physicochemical properties. The adequacy of the models was determined using the coefficient of determination (R²) and the response optimizer of RSM was used to determine the optimum physicochemical properties for the papaya-based cookies. Cookies produced from overripe papaya puree were observed to have the shortest baking time; ripe papaya puree favors cookies spread ratio, while the unripe papaya puree gives cookies with the highest mass and thickness. The highest crude protein content, fiber content, calcium content, Vitamin C and Total Phenolic Content (TPC) were observed in papaya based-cookies produced from overripe puree. The models for baking time, cookies mass, cookies thickness, spread ratio, moisture content, crude protein and TPC were significant, with R2 ranging from 0.73 – 0.95. The optimum condition for producing papaya based-cookies with desirable physicochemical properties was obtained at 149°C oven temperature, 17 rpm oven rack speed and with the use of overripe papaya puree. The Information on the use of puree from unripe, ripe and overripe papaya can help to increase the use of underutilized unripe or overripe papaya and also serve as a strategic means of obtaining a fat substitute to produce new products with lower production cost and health benefit.

Keywords: papaya based-cookies, modeling, response surface methodology, physicochemical properties

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Authors: Jonathan Rodriguez, Dominga Guerrero, Surupa Shaw

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Automobiles are modeled in various forms, and they interact with air when in motion. Aerodynamics is the study of such interactions where solid bodies affect the way air moves around them. The shape of solid bodies can impact the ease at which they move against the flow of air; due to which any additional freightage, or loads, impact its aerodynamics. It is important to transport people and cargo safely. Despite the various safety measures, there are a large number of vehicle-related accidents. This study precisely explores the effects an automobile experiences, with added cargo and covers. The addition of these items changes the original vehicle shape and the approved design for safe driving. This paper showcases the effects of the changed vehicle shape and design via experimental testing conducted on a physical 1:27 scale and CAD model of an F-150 pickup truck, the most common pickup truck in the United States, with differently shaped loads and weight traveling at a constant speed. The additional freightage produces unwanted drag or lift resulting in lower fuel efficiencies and unsafe driving conditions. This study employs an adjustable external shell on the F-150 pickup truck to create a controlled aerodynamic geometry to combat the detrimental effects of additional freightage. The results utilize colored powder [ which acts as a visual medium for the interaction of air with the vehicle], to highlight the impact of the additional freight on the automobile’s external shell. This will be done along with simulation models using Altair CFD software of twelve cases regarding the effects of an added load onto an F-150 pickup truck. This paper is an attempt toward standardizing the geometric design of the external shell, given the uniqueness of every load and its placement on the vehicle; while providing real-time data to be compared to simulation results from the existing literature.

Keywords: aerodynamics, CFD, freightage, pickup cover

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Authors: Yan Wang, Wei Wu

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In recent years, with the gradual change of Chinese urban development mode from 'incremental development' to 'stock-based renewal', the urban design method of ‘grand scene’ in the past could only cope with the planning and construction of incremental spaces such as new towns and new districts, while the problems involved in the renewal of the stock lands such as historic blocks of ancient cities are more complex. 'Simplified' large-scale demolition and construction may lead to the damage of the ancient city's texture and the overall cultural atmosphere; thus it is necessary to re-explore the urban design path of historical blocks in the conservation context of the ancient city. Through the study of the cultural context of the ancient city of Suzhou in China and the interpretation of its current characteristics, this paper explores the methods and paths for the renewal of historical and cultural blocks in the ancient city. It takes No. 12 and No. 13 historical blocks in the ancient city of Suzhou as examples, coordinating the spatial layout and the landscape and shaping the regional characteristics to improve the quality of the ancient city's life. This paper analyses the idea of conservation and regeneration from the aspects of culture, life, business form, and transport. Guided by the planning concept of ‘block repair and cultural infiltration’, it puts forward the urban design path of ‘conservation priority, activation and utilization, organic renewal and strengthening guidance’, with a view to continuing the cultural context and stimulating the vitality of ancient city, so as to realize the integration of history, modernity, space and culture. As a rare research on urban design in the scope of Suzhou ancient city, the paper expects to explore the concepts and methods of urban design for the historic blocks on the basis of the conservation of the history, space, and culture and provides a reference for other similar types of urban construction.

Keywords: historical block, Suzhou ancient city, stock-based renewal, urban design

Procedia PDF Downloads 128

Authors: Esther Cabezas-Rivas

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Ordinary differential equations (ODE) are a fundamental part of the curriculum for most engineering degrees, and students typically have difficulties in the subsequent abstract mathematical calculations. To enhance their motivation and profit that they are digital natives, we propose a teamwork project that includes the creation of a video. It should explain how to model mathematically a real-world problem transforming it into an ODE, which should then be solved using the tools learned in the lectures. This idea was indeed implemented with first-year students of a BSc in Engineering and Management during the period of online learning caused by the outbreak of COVID-19 in Spain. Each group of 4 students was assigned a different topic: model a hot water heater, search for the shortest path, design the quickest route for delivery, cooling a computer chip, the shape of the hanging cables of the Golden Gate, detecting land mines, rocket trajectories, etc. These topics should be worked out through two complementary channels: a written report describing the problem and a 10-15 min video on the subject. The report includes the following items: description of the problem to be modeled, detailed obtention of the ODE that models the problem, its complete solution, and interpretation in the context of the original problem. We report the outcomes of this teaching in context and active learning experience, including the feedback received by the students. They highlighted the encouragement of creativity and originality, which are skills that they do not typically relate to mathematics. Additionally, the video format (unlike a common presentation) has the advantage of allowing them to critically review and self-assess the recording, repeating some parts until the result is satisfactory. As a side effect, they felt more confident about their oral abilities. In short, students agreed that they had fun preparing the video. They recognized that it was tricky to combine deep mathematical contents with entertainment since, without the latter, it is impossible to engage people to view the video till the end. Despite this difficulty, after the activity, they claimed to understand better the material, and they enjoyed showing the videos to family and friends during and after the project.

Keywords: active learning, contextual teaching, models in differential equations, student-produced videos

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Authors: H. Jung, N. Kim, B. Kang, J. Choe

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History matching is a crucial procedure for predicting reservoir performances and making future decisions. However, it is difficult due to uncertainties of initial reservoir models. Therefore, it is important to have reliable initial models for successful history matching of highly heterogeneous reservoirs such as channel reservoirs. In this paper, we proposed a novel scheme for regenerating geological models using support vector machine (SVM) and principal component analysis (PCA). First, we perform PCA for figuring out main geological characteristics of models. Through the procedure, permeability values of each model are transformed to new parameters by principal components, which have eigenvalues of large magnitude. Secondly, the parameters are projected into two-dimensional plane by multi-dimensional scaling (MDS) based on Euclidean distances. Finally, we train an SVM classifier using 20% models which show the most similar or dissimilar well oil production rates (WOPR) with the true values (10% for each). Then, the other 80% models are classified by trained SVM. We select models on side of low WOPR errors. One hundred channel reservoir models are initially generated by single normal equation simulation. By repeating the classification process, we can select models which have similar geological trend with the true reservoir model. The average field of the selected models is utilized as a probability map for regeneration. Newly generated models can preserve correct channel features and exclude wrong geological properties maintaining suitable uncertainty ranges. History matching with the initial models cannot provide trustworthy results. It fails to find out correct geological features of the true model. However, history matching with the regenerated ensemble offers reliable characterization results by figuring out proper channel trend. Furthermore, it gives dependable prediction of future performances with reduced uncertainties. We propose a novel classification scheme which integrates PCA, MDS, and SVM for regenerating reservoir models. The scheme can easily sort out reliable models which have similar channel trend with the reference in lowered dimension space.

Keywords: history matching, principal component analysis, reservoir modelling, support vector machine

Procedia PDF Downloads 144

Authors: Hamza Ouachtouk, Amine Harbi, Said Azerblou, Youssef Naimi, El Mostafa Tace

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This study delves into the structural, vibrational, magnetic, and electronic properties of La₂MMnO₆ double perovskites, where M denotes Ni, Co, and Zn. Recognized for their versatile ionic configurations within the A and B sub-lattices, double perovskite oxides have attracted considerable interest due to their extensive array of physical properties, which include multiferroic behavior, colossal magnetoresistance, and ferroelectric/piezoelectric functionalities. These materials are pivotal for energy-related technologies like solid oxide fuel cells and water-splitting catalysis, attributed to their superior oxygen ion transport and storage capabilities. This research places particular emphasis on La₂NiMnO₆ and La₂CoMnO₆, known for their distinct magnetic, electric, and multiferroic properties, and extends the investigation to La₂ZnMnO₆, synthesized via high-temperature solid-state chemistry. This addition aims to ascertain the impact of zinc substitution on these properties. Structural analysis through X-ray diffraction has confirmed a monoclinic structure within the P2₁/n space group. Comprehensive vibrational studies utilizing infrared and Raman spectroscopy, alongside additional XRD assessments, provide a detailed examination of the dynamic and electronic behaviors of these compounds. The results underscore the significant role of chemical composition in modulating their functional properties. Comparatively, this study highlights that zinc substitution notably alters the electronic and magnetic responses, which could enhance the applicability of these materials in advanced energy technologies. This expanded analysis not only reinforces our understanding of La₂MMnO₆'s physical characteristics but also highlights its potential applications in the next generation of energy solutions.

Keywords: double perovskites, structural analysis, vibrational spectroscopy, magnetic properties, electronic properties, high-temperature solid-state chemistry, La₂MMnO₆, monoclinic structure, x-ray diffraction

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Authors: Daniel Muwooya

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This paper analyses economic factors that have affected the competitiveness of petroleum refinery and petrochemical projects in sub-Saharan Africa in the past and continue to plague greenfield projects today. Traditional factors like plant sizing and complexity, low-capacity utilization, changing regulatory environment, and tighter product specifications have been important in the past. Additional factors include the development of excess refinery capacity in Asia and the growth of renewable sources of energy – especially for transportation. These factors create both challenges and opportunities for the development of greenfield refineries and petrochemical projects in areas of increased demand growth and new low-cost crude oil production – like sub-Saharan Africa. This paper evaluates the strategies available to project developers and host countries to address contemporary issues of energy transition and the apparent reduction of funds available for greenfield oil and gas projects. The paper also evaluates the structuring of greenfield refinery and petrochemical projects for limited recourse project finance bankability. The methodology of this paper includes analysis of current industry data, conference proceedings, academic papers, and academic books on the subjects of petroleum refinery economics, refinery financing, refinery operations, and project finance generally and specifically in the oil and gas industry; evaluation of expert opinions from journal articles; working papers from international bodies like the World Bank and the International Energy Agency; and experience from playing an active role in the development and financing of US$ 10 Billion greenfield oil development project in Uganda. The paper also applies the discounted cash flow modelling to illustrate the circumstances of an inland greenfield refinery project in Uganda. Greenfield refinery and petrochemical projects are still necessary in sub-Saharan Africa to, among other aspirations, support the transition from traditional sources of energy like biomass to such modern forms as liquefied petroleum gas. Project developers and host governments will be required to structure projects that support global climate change goals without occasioning undue delays to project execution.

Keywords: financing, refinery and petrochemical economics, Africa, project finance

Procedia PDF Downloads 46

Authors: Jennifer Cuellar, Angie L. Parada, Kevin N. S. Chacon, Sol M. Mejia

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The purification of bio-ethanol through distillation methods is an unresolved issue at the biofuel industry because of the ethanol-water azeotrope formation, which increases the steps of the purification process and subsequently increases the production costs. Therefore, understanding the mixture nature at the molecular level could provide new insights for improving the current methods and/or designing new and more efficient purification methods. For that reason, the present study focuses on the evaluation and analysis of (ethanol)₉-water heterodecamers, as the systems with the minimum molecular proportion that represents the azeotropic concentration (96 %m/m in ethanol). The computational modelling was carried out with B3LYP-D3/6-311++G(d,p) in Gaussian 09. Initial explorations of the potential energy surface were done through two methods: annealing simulated runs and molecular dynamics trajectories besides intuitive structures obtained from smaller (ethanol)n-water heteroclusters, n = 7, 8 and 9. The energetic order of the seven stable heterodecamers determines the most stable heterodecamer (Hdec-1) as a structure forming a bicyclic geometry with the O-H---O hydrogen bonds (HBs) where the water is a double proton donor molecule. Hdec-1 combines 1 water molecule and the same quantity of every ethanol conformer; this is, 3 trans, 3 gauche 1 and 3 gauche 2; its abundance is 89%, its decamerization energy is -80.4 kcal/mol, i.e. 13 kcal/mol most stable than the less stable heterodecamer. Besides, a way to understand why methanol does not form an azeotropic mixture with water, analogous systems ((ethanol)10, (methanol)10, and (methanol)9-water)) were optimized. Topologic analysis of the electron density reveals that Hec-1 forms 33 weak interactions in total: 11 O-H---O, 8 C-H---O, 2 C-H---C hydrogen bonds and 12 H---H interactions. The strength and abundance of the most unconventional interactions (H---H, C-H---O and C-H---O) seem to explain the preference of the ethanol for forming heteroclusters instead of clusters. Besides, O-H---O HBs present a significant covalent character according to topologic parameters as the Laplacian of electron density and the relationship between potential and kinetic energy densities evaluated at the bond critical points; obtaining negatives values and values between 1 and 2, for those two topological parameters, respectively.

Keywords: ADMP, DFT, ethanol-water azeotrope, Grimme dispersion correction, simulated annealing, weak interactions

Procedia PDF Downloads 92