Search results for: partial differential equation (PDE)
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 4185

Search results for: partial differential equation (PDE)

345 Covid Medical Imaging Trial: Utilising Artificial Intelligence to Identify Changes on Chest X-Ray of COVID

Authors: Leonard Tiong, Sonit Singh, Kevin Ho Shon, Sarah Lewis

Abstract:

Investigation into the use of artificial intelligence in radiology continues to develop at a rapid rate. During the coronavirus pandemic, the combination of an exponential increase in chest x-rays and unpredictable staff shortages resulted in a huge strain on the department's workload. There is a World Health Organisation estimate that two-thirds of the global population does not have access to diagnostic radiology. Therefore, there could be demand for a program that could detect acute changes in imaging compatible with infection to assist with screening. We generated a conventional neural network and tested its efficacy in recognizing changes compatible with coronavirus infection. Following ethics approval, a deidentified set of 77 normal and 77 abnormal chest x-rays in patients with confirmed coronavirus infection were used to generate an algorithm that could train, validate and then test itself. DICOM and PNG image formats were selected due to their lossless file format. The model was trained with 100 images (50 positive, 50 negative), validated against 28 samples (14 positive, 14 negative), and tested against 26 samples (13 positive, 13 negative). The initial training of the model involved training a conventional neural network in what constituted a normal study and changes on the x-rays compatible with coronavirus infection. The weightings were then modified, and the model was executed again. The training samples were in batch sizes of 8 and underwent 25 epochs of training. The results trended towards an 85.71% true positive/true negative detection rate and an area under the curve trending towards 0.95, indicating approximately 95% accuracy in detecting changes on chest X-rays compatible with coronavirus infection. Study limitations include access to only a small dataset and no specificity in the diagnosis. Following a discussion with our programmer, there are areas where modifications in the weighting of the algorithm can be made in order to improve the detection rates. Given the high detection rate of the program, and the potential ease of implementation, this would be effective in assisting staff that is not trained in radiology in detecting otherwise subtle changes that might not be appreciated on imaging. Limitations include the lack of a differential diagnosis and application of the appropriate clinical history, although this may be less of a problem in day-to-day clinical practice. It is nonetheless our belief that implementing this program and widening its scope to detecting multiple pathologies such as lung masses will greatly assist both the radiology department and our colleagues in increasing workflow and detection rate.

Keywords: artificial intelligence, COVID, neural network, machine learning

Procedia PDF Downloads 66
344 Degradation Kinetics of Cardiovascular Implants Employing Full Blood and Extra-Corporeal Circulation Principles: Mimicking the Human Circulation In vitro

Authors: Sara R. Knigge, Sugat R. Tuladhar, Hans-Klaus HöFfler, Tobias Schilling, Tim Kaufeld, Axel Haverich

Abstract:

Tissue engineered (TE) heart valves based on degradable electrospun fiber scaffold represent a promising approach to overcome the known limitations of mechanical or biological prostheses. But the mechanical stress in the high-pressure system of the human circulation is a severe challenge for the delicate materials. Hence, the prediction of the scaffolds` in vivo degradation kinetics must be as accurate as possible to prevent fatal events in future animal or even clinical trials. Therefore, this study investigates whether long-term testing in full blood provides more meaningful results regarding the degradation behavior than conventional tests in simulated body fluids (SBF) or Phosphate Buffered Saline (PBS). Fiber mats were produced from a polycaprolactone (PCL)/tetrafluoroethylene solution by electrospinning. The morphology of the fiber mats was characterized via scanning electron microscopy (SEM). A maximum physiological degradation environment utilizing a test set-up with porcine full blood was established. The set-up consists of a reaction vessel, an oxygenator unit, and a roller pump. The blood parameters (pO2, pCO2, temperature, and pH) were monitored with an online test system. All tests were also carried out in the test circuit with SBF and PBS to compare conventional degradation media with the novel full blood setting. The polymer's degradation is quantified by SEM picture analysis, differential scanning calorimetry (DSC), and Raman spectroscopy. Tensile and cyclic loading tests were performed to evaluate the mechanical integrity of the scaffold. Preliminary results indicate that PCL degraded slower in full blood than in SBF and PBS. The uptake of water is more pronounced in the full blood group. Also, PCL preserved its mechanical integrity longer when degraded in full blood. Protein absorption increased during the degradation process. Red blood cells, platelets, and their aggregates adhered on the PCL. Presumably, the degradation led to a more hydrophilic polymeric surface which promoted the protein adsorption and the blood cell adhesion. Testing degradable implants in full blood allows for developing more reliable scaffold materials in the future. Material tests in small and large animal trials thereby can be focused on testing candidates that have proven to function well in an in-vivo-like setting.

Keywords: Electrospun scaffold, full blood degradation test, long-term polymer degradation, tissue engineered aortic heart valve

Procedia PDF Downloads 125
343 Controlled Drug Delivery System for Delivery of Poor Water Soluble Drugs

Authors: Raj Kumar, Prem Felix Siril

Abstract:

The poor aqueous solubility of many pharmaceutical drugs and potential drug candidates is a big challenge in drug development. Nanoformulation of such candidates is one of the major solutions for the delivery of such drugs. We initially developed the evaporation assisted solvent-antisolvent interaction (EASAI) method. EASAI method is use full to prepared nanoparticles of poor water soluble drugs with spherical morphology and particles size below 100 nm. However, to further improve the effect formulation to reduce number of dose and side effect it is important to control the delivery of drugs. However, many drug delivery systems are available. Among the many nano-drug carrier systems, solid lipid nanoparticles (SLNs) have many advantages over the others such as high biocompatibility, stability, non-toxicity and ability to achieve controlled release of drugs and drug targeting. SLNs can be administered through all existing routes due to high biocompatibility of lipids. SLNs are usually composed of lipid, surfactant and drug were encapsulated in lipid matrix. A number of non-steroidal anti-inflammatory drugs (NSAIDs) have poor bioavailability resulting from their poor aqueous solubility. In the present work, SLNs loaded with NSAIDs such as Nabumetone (NBT), Ketoprofen (KP) and Ibuprofen (IBP) were successfully prepared using different lipids and surfactants. We studied and optimized experimental parameters using a number of lipids, surfactants and NSAIDs. The effect of different experimental parameters such as lipid to surfactant ratio, volume of water, temperature, drug concentration and sonication time on the particles size of SLNs during the preparation using hot-melt sonication was studied. It was found that particles size was directly proportional to drug concentration and inversely proportional to surfactant concentration, volume of water added and temperature of water. SLNs prepared at optimized condition were characterized thoroughly by using different techniques such as dynamic light scattering (DLS), field emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), atomic force microscopy (AFM), X-ray diffraction (XRD) and differential scanning calorimetry and Fourier transform infrared spectroscopy (FTIR). We successfully prepared the SLN of below 220 nm using different lipids and surfactants combination. The drugs KP, NBT and IBP showed 74%, 69% and 53% percentage of entrapment efficiency with drug loading of 2%, 7% and 6% respectively in SLNs of Campul GMS 50K and Gelucire 50/13. In-vitro drug release profile of drug loaded SLNs is shown that nearly 100% of drug was release in 6 h.

Keywords: nanoparticles, delivery, solid lipid nanoparticles, hot-melt sonication, poor water soluble drugs, solubility, bioavailability

Procedia PDF Downloads 290
342 Comparing the Effectiveness of the Crushing and Grinding Route of Comminution to That of the Mine to Mill Route in Terms of the Percentage of Middlings Present in Processed Lead-Zinc Ore Samples

Authors: Chinedu F. Anochie

Abstract:

The presence of gangue particles in recovered metal concentrates has been a serious challenge to ore dressing engineers. Middlings lower the quality of concentrates, and in most cases, drastically affect the smelter terms, owing to exorbitant amounts paid by Mineral Processing industries as treatment charge. Models which encourage optimization of liberation operations have been utilized in most ore beneficiation industries to reduce the presence of locked particles in valuable concentrates. Moreover, methods such as incorporation of regrind mills, scavenger, rougher and cleaner cells, to the milling and flotation plants has been widely employed to tackle these concerns, and to optimize the grade–recovery relationship of metal concentrates. This work compared the crushing and grinding method of liberation, to the mine to mill route, by evaluating the proportion of middlings present in selectively processed complex Pb-Zn ore samples. To establish the effect of size reduction operations on the percentage of locked particles present in recovered concentrates, two similar samples of complex Pb- Zn ores were processed. Following blasting operation, the first ore sample was ground directly in a ball mill (Mine to Mill Route of Comminution), while the other sample was manually crushed, and subsequently ground in the ball mill (Crushing and Grinding Route of Comminution). The two samples were separately sieved in a mesh to obtain the desired representative particle sizes. An equal amount of each sample that would be processed in the flotation circuit was then obtained with the aid of a weighing balance. These weighed fine particles were simultaneously processed in the flotation circuit using the selective flotation technique. Sodium cyanide, Methyl isobutyl carbinol, Sodium ethyl xanthate, Copper sulphate, Sodium hydroxide, Lime and Isopropyl xanthate, were the reagents used to effect differential flotation of the two ore samples. Analysis and calculations showed that the degree of liberation obtained for the ore sample which went through the conventional crushing and grinding route of comminution, was higher than that of the directly milled run off mine (ROM) ore. Similarly, the proportion of middlings obtained from the separated galena (PbS) and sphalerite (ZnS) concentrates, were lower for the crushed and ground ore sample. A concise data which proved that the mine to mill method of size reduction is not the most ideal technique for the recovery of quality metal concentrates has been established.

Keywords: comminution, degree of liberation, middlings, mine to mill

Procedia PDF Downloads 114
341 Understanding the Common Antibiotic and Heavy Metal Resistant-Bacterial Load in the Textile Industrial Effluents

Authors: Afroza Parvin, Md. Mahmudul Hasan, Md. Rokunozzaman, Papon Debnath

Abstract:

The effluents of textile industries have considerable amounts of heavy metals, causing potential microbial metal loads if discharged into the environment without treatment. Aim: In this present study, both lactose and non-lactose fermenting bacterial isolates were isolated from textile industrial effluents of a specific region of Bangladesh, named Savar, to compare and understand the load of heavy metals in these microorganisms determining the effects of heavy metal resistance properties on antibiotic resistance. Methods: Five different textile industrial canals of Savar were selected, and effluent samples were collected in 2016 between June to August. Total bacterial colony (TBC) was counted for day 1 to day 5 for 10-6 dilution of samples to 10-10 dilution. All the isolates were isolated and selected using 4 differential media, and tested for the determination of minimum inhibitory concentration (MIC) of heavy metals and antibiotic susceptibility test with plate assay method and modified Kirby-Bauer disc diffusion method, respectively. To detect the combined effect of heavy metals and antibiotics, a binary exposure experiment was performed, and to understand the plasmid profiling plasmid DNA was extracted by alkaline lysis method of some selective isolates. Results: Most of the cases, the colony forming units (CFU) per plate for 50 ul diluted sample were uncountable at 10-6 dilution, however, countable for 10-10 dilution and it didn’t vary much from canal to canal. A total of 50 Shigella, 50 Salmonella, and 100 E.coli (Escherichia coli) like bacterial isolates were selected for this study where the MIC was less than or equal to 0.6 mM for 100% Shigella and Salmonella like isolates, however, only 3% E. coli like isolates had the same MIC for nickel (Ni). The MIC for chromium (Cr) was less than or equal to 2.0 mM for 16% Shigella, 20% Salmonella, and 17% E. coli like isolates. Around 60% of both Shigella and Salmonella, but only 20% of E.coli like isolates had a MIC of less than or equal to 1.2 mM for lead (Pb). The most prevalent resistant pattern for azithromycin (AZM) for Shigella and Salmonella like isolates was found 38% and 48%, respectively; however, for E.coli like isolates, the highest pattern (36%) was found for sulfamethoxazole-trimethoprim (SXT). In the binary exposure experiment, antibiotic zone of inhibition was mostly increased in the presence of heavy metals for all types of isolates. The highest sized plasmid was found 21 Kb and 14 Kb for lactose and non-lactose fermenting isolates, respectively. Conclusion: Microbial resistance to antibiotics and metal ions, has potential health hazards because these traits are generally associated with transmissible plasmids. Microorganisms resistant to antibiotics and tolerant to metals appear as a result of exposure to metal-contaminated environments.

Keywords: antibiotics, effluents, heavy metals, minimum inhibitory concentration, resistance

Procedia PDF Downloads 283
340 Multi-Size Continuous Particle Separation on a Dielectrophoresis-Based Microfluidics Chip

Authors: Arash Dalili, Hamed Tahmouressi, Mina Hoorfar

Abstract:

Advances in lab-on-a-chip (LOC) devices have led to significant advances in the manipulation, separation, and isolation of particles and cells. Among the different active and passive particle manipulation methods, dielectrophoresis (DEP) has been proven to be a versatile mechanism as it is label-free, cost-effective, simple to operate, and has high manipulation efficiency. DEP has been applied for a wide range of biological and environmental applications. A popular form of DEP devices is the continuous manipulation of particles by using co-planar slanted electrodes, which utilizes a sheath flow to focus the particles into one side of the microchannel. When particles enter the DEP manipulation zone, the negative DEP (nDEP) force generated by the slanted electrodes deflects the particles laterally towards the opposite side of the microchannel. The lateral displacement of the particles is dependent on multiple parameters including the geometry of the electrodes, the width, length and height of the microchannel, the size of the particles and the throughput. In this study, COMSOL Multiphysics® modeling along with experimental studies are used to investigate the effect of the aforementioned parameters. The electric field between the electrodes and the induced DEP force on the particles are modelled by COMSOL Multiphysics®. The simulation model is used to show the effect of the DEP force on the particles, and how the geometry of the electrodes (width of the electrodes and the gap between them) plays a role in the manipulation of polystyrene microparticles. The simulation results show that increasing the electrode width to a certain limit, which depends on the height of the channel, increases the induced DEP force. Also, decreasing the gap between the electrodes leads to a stronger DEP force. Based on these results, criteria for the fabrication of the electrodes were found, and soft lithography was used to fabricate interdigitated slanted electrodes and microchannels. Experimental studies were run to find the effect of the flow rate, geometrical parameters of the microchannel such as length, width, and height as well as the electrodes’ angle on the displacement of 5 um, 10 um and 15 um polystyrene particles. An empirical equation is developed to predict the displacement of the particles under different conditions. It is shown that the displacement of the particles is more for longer and lower height channels, lower flow rates, and bigger particles. On the other hand, the effect of the angle of the electrodes on the displacement of the particles was negligible. Based on the results, we have developed an optimum design (in terms of efficiency and throughput) for three size separation of particles.

Keywords: COMSOL Multiphysics, Dielectrophoresis, Microfluidics, Particle separation

Procedia PDF Downloads 155
339 Effect of Fuel Type on Design Parameters and Atomization Process for Pressure Swirl Atomizer and Dual Orifice Atomizer for High Bypass Turbofan Engine

Authors: Mohamed K. Khalil, Mohamed S. Ragab

Abstract:

Atomizers are used in many engineering applications including diesel engines, petrol engines and spray combustion in furnaces as well as gas turbine engines. These atomizers are used to increase the specific surface area of the fuel, which achieve a high rate of fuel mixing and evaporation. In all combustion systems reduction in mean drop size is a challenge which has many advantages since it leads to rapid and easier ignition, higher volumetric heat release rate, wider burning range and lower exhaust concentrations of the pollutant emissions. Pressure atomizers have a different configuration for design such as swirl atomizer (simplex), dual orifice, spill return, plain orifice, duplex and fan spray. Simplex pressure atomizers are the most common type of all. Among all types of atomizers, pressure swirl types resemble a special category since they differ in quality of atomization, the reliability of operation, simplicity of construction and low expenditure of energy. But, the disadvantages of these atomizers are that they require very high injection pressure and have low discharge coefficient owing to the fact that the air core covers the majority of the atomizer orifice. To overcome these problems, dual orifice atomizer was designed. This paper proposes a detailed mathematical model design procedure for both pressure swirl atomizer (Simplex) and dual orifice atomizer, examines the effects of varying fuel type and makes a clear comparison between the two types. Using five types of fuel (JP-5, JA1, JP-4, Diesel and Bio-Diesel) as a case study, reveal the effect of changing fuel type and its properties on atomizers design and spray characteristics. Which effect on combustion process parameters; Sauter Mean Diameter (SMD), spray cone angle and sheet thickness with varying the discharge coefficient from 0.27 to 0.35 during takeoff for high bypass turbofan engines. The spray atomizer performance of the pressure swirl fuel injector was compared to the dual orifice fuel injector at the same differential pressure and discharge coefficient using Excel. The results are analyzed and handled to form the final reliability results for fuel injectors in high bypass turbofan engines. The results show that the Sauter Mean Diameter (SMD) in dual orifice atomizer is larger than Sauter Mean Diameter (SMD) in pressure swirl atomizer, the film thickness (h) in dual orifice atomizer is less than the film thickness (h) in pressure swirl atomizer. The Spray Cone Angle (α) in pressure swirl atomizer is larger than Spray Cone Angle (α) in dual orifice atomizer.

Keywords: gas turbine engines, atomization process, Sauter mean diameter, JP-5

Procedia PDF Downloads 144
338 Molecular Dynamics Simulations on Richtmyer-Meshkov Instability of Li-H2 Interface at Ultra High-Speed Shock Loads

Authors: Weirong Wang, Shenghong Huang, Xisheng Luo, Zhenyu Li

Abstract:

Material mixing process and related dynamic issues at extreme compressing conditions have gained more and more concerns in last ten years because of the engineering appealings in inertial confinement fusion (ICF) and hypervelocity aircraft developments. However, there lacks models and methods that can handle fully coupled turbulent material mixing and complex fluid evolution under conditions of high energy density regime up to now. In aspects of macro hydrodynamics, three numerical methods such as direct numerical simulation (DNS), large eddy simulation (LES) and Reynolds-averaged Navier–Stokes equations (RANS) has obtained relative acceptable consensus under the conditions of low energy density regime. However, under the conditions of high energy density regime, they can not be applied directly due to occurrence of dissociation, ionization, dramatic change of equation of state, thermodynamic properties etc., which may make the governing equations invalid in some coupled situations. However, in view of micro/meso scale regime, the methods based on Molecular Dynamics (MD) as well as Monte Carlo (MC) model are proved to be promising and effective ways to investigate such issues. In this study, both classical MD and first-principle based electron force field MD (eFF-MD) methods are applied to investigate Richtmyer-Meshkov Instability of metal Lithium and gas Hydrogen (Li-H2) interface mixing at different shock loading speed ranging from 3 km/s to 30 km/s. It is found that: 1) Classical MD method based on predefined potential functions has some limits in application to extreme conditions, since it cannot simulate the ionization process and its potential functions are not suitable to all conditions, while the eFF-MD method can correctly simulate the ionization process due to its ‘ab initio’ feature; 2) Due to computational cost, the eFF-MD results are also influenced by simulation domain dimensions, boundary conditions and relaxation time choices, etc., in computations. Series of tests have been conducted to determine the optimized parameters. 3) Ionization induced by strong shock compression has important effects on Li-H2 interface evolutions of RMI, indicating a new micromechanism of RMI under conditions of high energy density regime.

Keywords: first-principle, ionization, molecular dynamics, material mixture, Richtmyer-Meshkov instability

Procedia PDF Downloads 207
337 Unequal Traveling: How School District System and School District Housing Characteristics Shape the Duration of Families Commuting

Authors: Geyang Xia

Abstract:

In many countries, governments have responded to the growing demand for educational resources through school district systems, and there is substantial evidence that school district systems have been effective in promoting inter-district and inter-school equity in educational resources. However, the scarcity of quality educational resources has brought about varying levels of education among different school districts, making it a common choice for many parents to buy a house in the school district where a quality school is located, and they are even willing to bear huge commuting costs for this purpose. Moreover, this is evidenced by the fact that parents of families in school districts with quality education resources have longer average commute lengths and longer average commute distances than parents in average school districts. This "unequal traveling" under the influence of the school district system is more common in school districts at the primary level of education. This further reinforces the differential hierarchy of educational resources and raises issues of inequitable educational public services, education-led residential segregation, and gentrification of school district housing. Against this background, this paper takes Nanjing, a famous educational city in China, as a case study and selects the school districts where the top 10 public elementary schools are located. The study first identifies the spatio-temporal behavioral trajectory dataset of these high-quality school district households by using spatial vector data, decrypted cell phone signaling data, and census data. Then, by constructing a "house-school-work (HSW)" commuting pattern of the population in the school district where the high-quality educational resources are located, and based on the classification of the HSW commuting pattern of the population, school districts with long employment hours were identified. Ultimately, the mechanisms and patterns inherent in this unequal commuting are analyzed in terms of six aspects, including the centrality of school district location, functional diversity, and accessibility. The results reveal that the "unequal commuting" of Nanjing's high-quality school districts under the influence of the school district system occurs mainly in the peripheral areas of the city, and the schools matched with these high-quality school districts are mostly branches of prestigious schools in the built-up areas of the city's core. At the same time, the centrality of school district location and the diversity of functions are the most important influencing factors of unequal commuting in high-quality school districts. Based on the research results, this paper proposes strategies to optimize the spatial layout of high-quality educational resources and corresponding transportation policy measures.

Keywords: school-district system, high quality school district, commuting pattern, unequal traveling

Procedia PDF Downloads 66
336 Effect of Human Use, Season and Habitat on Ungulate Densities in Kanha Tiger Reserve

Authors: Neha Awasthi, Ujjwal Kumar

Abstract:

Density of large carnivores is primarily dictated by the density of their prey. Therefore, optimal management of ungulates populations permits harbouring of viable large carnivore populations within protected areas. Ungulate density is likely to respond to regimes of protection and vegetation types. This has generated the need among conservation practitioners to obtain strata specific seasonal species densities for habitat management. Kanha Tiger Reserve (KTR) of 2074 km2 area comprises of two distinct management strata: The core (940 km2), devoid of human settlements and buffer (1134 km2) which is a multiple use area. In general, four habitat strata, grassland, sal forest, bamboo-mixed forest and miscellaneous forest are present in the reserve. Stratified sampling approach was used to access a) impact of human use and b) effect of habitat and season on ungulate densities. Since 2013 to 2016, ungulates were surveyed in winter and summer of each year with an effort of 1200 km walk in 200 spatial transects distributed throughout Kanha Tiger Reserve. We used a single detection function for each species within each habitat stratum for each season for estimating species specific seasonal density, using program DISTANCE. Our key results state that the core area had 4.8 times higher wild ungulate biomass compared with the buffer zone, highlighting the importance of undisturbed area. Chital was found to be most abundant, having a density of 30.1(SE 4.34)/km2 and contributing 33% of the biomass with a habitat preference for grassland. Unlike other ungulates, Gaur being mega herbivore, showed a major seasonal shift in density from bamboo-mixed and sal forest in summer to miscellaneous forest in winter. Maximum diversity and ungulate biomass were supported by grassland followed by bamboo-mixed habitat. Our study stresses the importance of inviolate core areas for achieving high wild ungulate densities and for maintaining populations of endangered and rare species. Grasslands accounts for 9% of the core area of KTR maintained in arrested stage of succession, therefore enhancing this habitat would maintain ungulate diversity, density and cater to the needs of only surviving population of the endangered barasingha and grassland specialist the blackbuck. We show the relevance of different habitat types for differential seasonal use by ungulates and attempt to interpret this in the context of nutrition and cover needs by wild ungulates. Management for an optimal habitat mosaic that maintains ungulate diversity and maximizes ungulate biomass is recommended.

Keywords: distance sampling, habitat management, ungulate biomass, diversity

Procedia PDF Downloads 280
335 Analytical and Numerical Studies on the Behavior of a Freezing Soil Layer

Authors: X. Li, Y. Liu, H. Wong, B. Pardoen, A. Fabbri, F. McGregor, E. Liu

Abstract:

The target of this paper is to investigate how saturated poroelastic soils subject to freezing temperatures behave and how different boundary conditions can intervene and affect the thermo-hydro-mechanical (THM) responses, based on a particular but classical configuration of a finite homogeneous soil layer studied by Terzaghi. The essential relations on the constitutive behavior of a freezing soil are firstly recalled: ice crystal - liquid water thermodynamic equilibrium, hydromechanical constitutive equations, momentum balance, water mass balance, and the thermal diffusion equation, in general, non-linear case where material parameters are state-dependent. The system of equations is firstly linearized, assuming all material parameters to be constants, particularly the permeability of liquid water, which should depend on the ice content. Two analytical solutions solved by the classic Laplace transform are then developed, accounting for two different sets of boundary conditions. Afterward, the general non-linear equations with state-dependent parameters are solved using a commercial code COMSOL based on finite elements method to obtain numerical results. The validity of this numerical modeling is partially verified using the analytical solution in the limiting case of state-independent parameters. Comparison between the results given by the linearized analytical solutions and the non-linear numerical model reveals that the above-mentioned linear computation will always underestimate the liquid pore pressure and displacement, whatever the hydraulic boundary conditions are. In the nonlinear model, the faster growth of ice crystals, accompanying the subsequent reduction of permeability of freezing soil layer, makes a longer duration for the depressurization of water liquid and slower settlement in the case where the ground surface is swiftly covered by a thin layer of ice, as well as a bigger global liquid pressure and swelling in the case of the impermeable ground surface. Nonetheless, the analytical solutions based on linearized equations give a correct order-of-magnitude estimate, especially at moderate temperature variations, and remain a useful tool for preliminary design checks.

Keywords: chemical potential, cryosuction, Laplace transform, multiphysics coupling, phase transformation, thermodynamic equilibrium

Procedia PDF Downloads 55
334 Partially Aminated Polyacrylamide Hydrogel: A Novel Approach for Temporary Oil and Gas Well Abandonment

Authors: Hamed Movahedi, Nicolas Bovet, Henning Friis Poulsen

Abstract:

Following the advent of the Industrial Revolution, there has been a significant increase in the extraction and utilization of hydrocarbon and fossil fuel resources. However, a new era has emerged, characterized by a shift towards sustainable practices, namely the reduction of carbon emissions and the promotion of renewable energy generation. Given the substantial number of mature oil and gas wells that have been developed inside the petroleum reservoir domain, it is imperative to establish an environmental strategy and adopt appropriate measures to effectively seal and decommission these wells. In general, the cement plug serves as a material for plugging purposes. Nevertheless, there exist some scenarios in which the durability of such a plug is compromised, leading to the potential escape of hydrocarbons via fissures and fractures within cement plugs. Furthermore, cement is often not considered a practical solution for temporary plugging, particularly in the case of well sites that have the potential for future gas storage or CO2 injection. The Danish oil and gas industry has promising potential as a prospective candidate for future carbon dioxide (CO2) injection, hence contributing to the implementation of carbon capture strategies within Europe. The primary reservoir component consists of chalk, a rock characterized by limited permeability. This work focuses on the development and characterization of a novel hydrogel variant. The hydrogel is designed to be injected via a low-permeability reservoir and afterward undergoes a transformation into a high-viscosity gel. The primary objective of this research is to explore the potential of this hydrogel as a new solution for effectively plugging well flow. Initially, the synthesis of polyacrylamide was carried out using radical polymerization inside the confines of the reaction flask. Subsequently, with the application of the Hoffman rearrangement, the polymer chain undergoes partial amination, facilitating its subsequent reaction with the crosslinker and enabling the formation of a hydrogel in the subsequent stage. The organic crosslinker, glutaraldehyde, was employed in the experiment to facilitate the formation of a gel. This gel formation occurred when the polymeric solution was subjected to heat within a specified range of reservoir temperatures. Additionally, a rheological survey and gel time measurements were conducted on several polymeric solutions to determine the optimal concentration. The findings indicate that the gel duration is contingent upon the starting concentration and exhibits a range of 4 to 20 hours, hence allowing for manipulation to accommodate diverse injection strategies. Moreover, the findings indicate that the gel may be generated in environments characterized by acidity and high salinity. This property ensures the suitability of this substance for application in challenging reservoir conditions. The rheological investigation indicates that the polymeric solution exhibits the characteristics of a Herschel-Bulkley fluid with somewhat elevated yield stress prior to solidification.

Keywords: polyacrylamide, hofmann rearrangement, rheology, gel time

Procedia PDF Downloads 54
333 Lattice Twinning and Detwinning Processes in Phase Transformation in Shape Memory Alloys

Authors: Osman Adiguzel

Abstract:

Shape memory effect is a peculiar property exhibited by certain alloy systems and based on martensitic transformation, and shape memory properties are closely related to the microstructures of the material. Shape memory effect is linked with martensitic transformation, which is a solid state phase transformation and occurs with the cooperative movement of atoms by means of lattice invariant shears on cooling from high-temperature parent phase. Lattice twinning and detwinning can be considered as elementary processes activated during the transformation. Thermally induced martensite occurs as martensite variants, in self-accommodating manner and consists of lattice twins. Also, this martensite is called the twinned martensite or multivariant martensite. Deformation of shape memory alloys in martensitic state proceeds through a martensite variant reorientation. The martensite variants turn into the reoriented single variants with deformation, and the reorientation process has great importance for the shape memory behavior. Copper based alloys exhibit this property in metastable β- phase region, which has DO3 –type ordered lattice in ternary case at high temperature, and these structures martensiticaly turn into the layered complex structures with lattice twinning mechanism, on cooling from high temperature parent phase region. The twinning occurs as martensite variants with lattice invariant shears in two opposite directions, <110 > -type directions on the {110}- type plane of austenite matrix. Lattice invariant shear is not uniform in copper based ternary alloys and gives rise to the formation of unusual layered structures, like 3R, 9R, or 18R depending on the stacking sequences on the close-packed planes of the ordered lattice. The unit cell and periodicity are completed through 18 atomic layers in case of 18R-structure. On the other hand, the deformed material recovers the original shape on heating above the austenite finish temperature. Meanwhile, the material returns to the twinned martensite structures (thermally induced martensite structure) in one way (irreversible) shape memory effect on cooling below the martensite finish temperature, whereas the material returns to the detwinned martensite structure (deformed martensite) in two-way (reversible) shape memory effect. Shortly one can say that the microstructural mechanisms, responsible for the shape memory effect are the twinning and detwinning processes as well as martensitic transformation. In the present contribution, x-ray diffraction, transmission electron microscopy (TEM) and differential scanning calorimetry (DSC) studies were carried out on two copper-based ternary alloys, CuZnAl, and CuAlMn.

Keywords: shape memory effect, martensitic transformation, twinning and detwinning, layered structures

Procedia PDF Downloads 408
332 Investigate the Competencies Required for Sustainable Entrepreneurship Development in Agricultural Higher Education

Authors: Ehsan Moradi, Parisa Paikhaste, Amir Alam Beigi, Seyedeh Somayeh Bathaei

Abstract:

The need for entrepreneurial sustainability is as important as the entrepreneurship category itself. By transferring competencies in a sustainable entrepreneurship framework, entrepreneurship education can make a significant contribution to the effectiveness of businesses, especially for start-up entrepreneurs. This study analyzes the essential competencies of students in the development of sustainable entrepreneurship. It is an applied causal study in terms of nature and field in terms of data collection. The main purpose of this research project is to study and explain the dimensions of sustainability entrepreneurship competencies among agricultural students. The statistical population consists of 730 junior and senior undergraduate students of the Campus of Agriculture and Natural Resources, University of Tehran. The sample size was determined to be 120 using the Cochran's formula, and the convenience sampling method was used. Face validity, structure validity, and diagnostic methods were used to evaluate the validity of the research tool and Cronbach's alpha and composite reliability to evaluate its reliability. Structural equation modeling (SEM) was used by the confirmatory factor analysis (CFA) method to prepare a measurement model for data processing. The results showed that seven key dimensions play a role in shaping sustainable entrepreneurial development competencies: systems thinking competence (STC), embracing diversity and interdisciplinary (EDI), foresighted thinking (FTC), normative competence (NC), action competence (AC), interpersonal competence (IC), and strategic management competence (SMC). It was found that acquiring skills in SMC by creating the ability to plan to achieve sustainable entrepreneurship in students through the relevant mechanisms can improve entrepreneurship in students by adopting a sustainability attitude. While increasing students' analytical ability in the field of social and environmental needs and challenges and emphasizing curriculum updates, AC should pay more attention to the relationship between the curriculum and its content in the form of entrepreneurship culture promotion programs. In the field of EDI, it was found that the success of entrepreneurs in terms of sustainability and business sustainability of start-up entrepreneurs depends on their interdisciplinary thinking. It was also found that STC plays an important role in explaining the relationship between sustainability and entrepreneurship. Therefore, focusing on these competencies in agricultural education to train start-up entrepreneurs can lead to sustainable entrepreneurship in the agricultural higher education system.

Keywords: sustainable entrepreneurship, entrepreneurship education, competency, agricultural higher education

Procedia PDF Downloads 113
331 Save Balance of Power: Can We?

Authors: Swati Arun

Abstract:

The present paper argues that Balance of Power (BOP) needs to conjugate with certain contingencies like geography. It is evident that sea powers (‘insular’ for better clarity) are not balanced (if at all) in the same way as land powers. Its apparent that artificial insularity that the US has achieved reduces the chances of balancing (constant) and helps it maintain preponderance (variable). But how precise is this approach in assessing the dynamics between China’s rise and reaction of other powers and US. The ‘evolved’ theory can be validated by putting China and US in the equation. Systemic Relation between the nations was explained through the Balance of Power theory much before the systems theory was propounded. The BOP is the crux of functionality of ‘power relation’ dynamics which has played its role in the most astounding ways leading to situations of war and peace. Whimsical; but true that, the BOP has remained a complicated and indefinable concepts since Hans. Morganthau to Kenneth Waltz. A challenge of the BOP, however remains; “ that it has too many meanings”. In the recent times it has become evident that the myriad of expectations generated by BOP has not met the practicality of the current world politics. It is for this reason; the BoP has been replaced by Preponderance Theory (PT) to explain prevailing power situation. PT does provide an empirical reasoning for the success of this theory but fails in a abstract logical reasoning required for making a theory universal. Unipolarity clarifies the current system as one where balance of power has become redundant. It seems to reach beyond the contours of BoP, where a superpower does what it must to remain one. The centrality of this arguments pivots around - an exception, every time BOP fails to operate, preponderance of power emerges. PT does not sit well with the primary logic of a theory because it works on an exception. The evolution of such a pattern and system where BOP fails and preponderance emerges is absent. The puzzle here is- if BOP really has become redundant or it needs polishing. The international power structure changed from multipolar to bipolar to unipolar. BOP was looked at to provide inevitable logic behind such changes and answer the dilemma we see today- why US is unchecked, unbalanced? But why was Britain unchecked in 19th century and why China was unbalanced in 13th century? It is the insularity of the state that makes BOP reproduce “imbalance of power”, going a level up from off-shore balancer. This luxury of a state to maintain imbalance in the region of competition or threat is the causal relation between BOP’s and geography. America has applied imbalancing- meaning disequilibrium (in its favor) to maintain the regional balance so that over time the weaker does not get stronger and pose a competition. It could do that due to the significant parity present between the US and the rest.

Keywords: balance of power, china, preponderance of power, US

Procedia PDF Downloads 249
330 Bulbar Conjunctival Kaposi's Sarcoma Unmasked by Immune Reconstitution Syndrome

Authors: S. Mohd Afzal, R. O'Connell

Abstract:

Kaposi's sarcoma (KS) is the most common HIV-related cancer, and ocular manifestations constitute at least 25% of all KS cases. However, ocular presentations often occur in the context of systemic KS, and isolated lesions are rare. We report a unique case of ocular KS masquerading as subconjunctival haemorrhage, and only developing systemic manifestations after initiation of HIV treatment. Case: A 49-year old man with previous hypertensive stroke and newly diagnosed HIV infection presented with an acutely red left eye following repeated bouts of coughing. Given the convincing history of poorly controlled hypertension and cough, a diagnosis of subconjunctival haemorrhage was made. Over the next week, his ocular lesion began to improve and he subsequently started anti-retroviral therapy. Prior to receiving anti-retroviral therapy, his CD4+ lymphocyte count was 194 cells/mm3 with HIV viral load greater than 1 million/ml. This rapidly improved to a viral load of 150 copies/ml within 2 weeks of starting treatment. However, a few days after starting HIV treatment, his ocular lesion recurred. Ophthalmic examination was otherwise normal. He also developed widespread lymphadenopathy and multiple dark lesions on his torso. Histology and virology confirmed KS, systemically triggered by Immune Reconstitution Syndrome (KS-IRIS). The patient has since undergone chemotherapy successfully. Discussion: Kaposi's sarcoma is an atypical tumour caused by human herpesvirus 8 (HHV-8), also known as Kaposi’s sarcoma-associated herpesvirus (KSHV). In immunosuppressed patients, KSHV can also cause lymphoproliferative disorders such as primary effusion lymphoma and Castleman's disease (in our patient’s case, this was excluded through histological analysis of lymph nodes). KSHV is one of the seven currently known human oncoviruses, and its pathogenesis is poorly understood. Up to 13% of patients with HIV-related KS experience worsening of the disease after starting anti-retroviral treatment, due to a sudden increase in CD4 cell counts. Histology remains the diagnostic gold standard. Current British HIV Association (BHIVA) guidelines recommend treatment using anti-retroviral drugs, with either intralesional vinblastine for local disease or systemic chemotherapy for disseminated KS. Conclusion: This case is unique as ocular KS as initial presentation is rare and our patient's diagnosis was only made after systemic lesions were triggered by immune reconstitution. KS should be considered as an important differential diagnosis for red eyes in all patients at risk of acquiring HIV infection.

Keywords: human herpesvirus 8, human immunodeficiency virus, immune reconstitution syndrome, Kaposi’s sarcoma, Kaposi’s sarcoma-associated herpesvirus

Procedia PDF Downloads 313
329 Water Balance in the Forest Basins Essential for the Water Supply in Central America

Authors: Elena Listo Ubeda, Miguel Marchamalo Sacristan

Abstract:

The demand for water doubles every twenty years, at a rate which is twice as fast as the world´s population growth. Despite it´s great importance, water is one of the most degraded natural resources in the world, mainly because of the reduction of natural vegetation coverage, population growth, contamination and changes in the soil use which reduces its capacity to collect water. This situation is especially serious in Central America, as reflected in the Human Development reports. The objective of this project is to assist in the improvement of water production and quality in Central America. In order to do these two watersheds in Costa Rica were selected as experiments: that of the Virilla-Durazno River, located in the extreme north east of the central valley which has an Atlantic influence; and that of the Jabillo River, which flows directly into the Pacific. The Virilla river watershed is located over andisols, and that of the Jabillo River is over alfisols, and both are of great importance for water supply to the Greater Metropolitan Area and the future tourist resorts respectively, as well as for the production of agriculture, livestock and hydroelectricity. The hydrological reaction in different soil-cover complexes, varying from the secondary forest to natural vegetation and degraded pasture, was analyzed according to the evaluation of the properties of the soil, infiltration, soil compaction, as well as the effects of the soil cover complex on erosion, calculated by the C factor of the Revised Universal Soil Loss Equation (RUSLE). A water balance was defined for each watershed, in which the volume of water that enters and leaves were estimated, as well as the evapotranspiration, runoff, and infiltration. Two future scenarios, representing the implementation of reforestation and deforestation plans, were proposed, and were analyzed for the effects of the soil cover complex on the water balance in each case. The results obtained show an increase of the ground water recharge in the humid forest areas, and an extension of the study of the dry areas is proposed since the ground water recharge here is diminishing. These results are of great significance for the planning, design of Payment Schemes for Environmental Services and the improvement of the existing water supply systems. In Central America spatial planning is a priority, as are the watersheds, in order to assess the water resource socially and economically, and securing its availability for the future.

Keywords: Costa Rica, infiltration, soil, water

Procedia PDF Downloads 355
328 Hydrogen Production from Auto-Thermal Reforming of Ethanol Catalyzed by Tri-Metallic Catalyst

Authors: Patrizia Frontera, Anastasia Macario, Sebastiano Candamano, Fortunato Crea, Pierluigi Antonucci

Abstract:

The increasing of the world energy demand makes today biomass an attractive energy source, based on the minimizing of CO2 emission and on the global warming reduction purposes. Recently, COP-21, the international meeting on global climate change, defined the roadmap for sustainable worldwide development, based on low-carbon containing fuel. Hydrogen is an energy vector able to substitute the conventional fuels from petroleum. Ethanol for hydrogen production represents a valid alternative to the fossil sources due to its low toxicity, low production costs, high biodegradability, high H2 content and renewability. Ethanol conversion to generate hydrogen by a combination of partial oxidation and steam reforming reactions is generally called auto-thermal reforming (ATR). The ATR process is advantageous due to the low energy requirements and to the reduced carbonaceous deposits formation. Catalyst plays a pivotal role in the ATR process, especially towards the process selectivity and the carbonaceous deposits formation. Bimetallic or trimetallic catalysts, as well as catalysts with doped-promoters supports, may exhibit high activity, selectivity and deactivation resistance with respect to the corresponding monometallic ones. In this work, NiMoCo/GDC, NiMoCu/GDC and NiMoRe/GDC (where GDC is Gadolinia Doped Ceria support and the metal composition is 60:30:10 for all catalyst) have been prepared by impregnation method. The support, Gadolinia 0.2 Doped Ceria 0.8, was impregnated by metal precursors solubilized in aqueous ethanol solution (50%) at room temperature for 6 hours. After this, the catalysts were dried at 100°C for 8 hours and, subsequently, calcined at 600°C in order to have the metal oxides. Finally, active catalysts were obtained by reduction procedure (H2 atmosphere at 500°C for 6 hours). All sample were characterized by different analytical techniques (XRD, SEM-EDX, XPS, CHNS, H2-TPR and Raman Spectorscopy). Catalytic experiments (auto-thermal reforming of ethanol) were carried out in the temperature range 500-800°C under atmospheric pressure, using a continuous fixed-bed microreactor. Effluent gases from the reactor were analyzed by two Varian CP4900 chromarographs with a TCD detector. The analytical investigation focused on the preventing of the coke deposition, the metals sintering effect and the sulfur poisoning. Hydrogen productivity, ethanol conversion and products distribution were measured and analyzed. At 600°C, all tri-metallic catalysts show the best performance: H2 + CO reaching almost the 77 vol.% in the final gases. While NiMoCo/GDC catalyst shows the best selectivity to hydrogen whit respect to the other tri-metallic catalysts (41 vol.% at 600°C). On the other hand, NiMoCu/GDC and NiMoRe/GDC demonstrated high sulfur poisoning resistance (up to 200 cc/min) with respect to the NiMoCo/GDC catalyst. The correlation among catalytic results and surface properties of the catalysts will be discussed.

Keywords: catalysts, ceria, ethanol, gadolinia, hydrogen, Nickel

Procedia PDF Downloads 128
327 Antioxidant Potential of Sunflower Seed Cake Extract in Stabilization of Soybean Oil

Authors: Ivanor Zardo, Fernanda Walper Da Cunha, Júlia Sarkis, Ligia Damasceno Ferreira Marczak

Abstract:

Lipid oxidation is one of the most important deteriorating processes in oil industry, resulting in the losses of nutritional value of oils as well as changes in color, flavor and other physiological properties. Autoxidation of lipids occurs naturally between molecular oxygen and the unsaturation of fatty acids, forming fat-free radicals, peroxide free radicals and hydroperoxides. In order to avoid the lipid oxidation in vegetable oils, synthetic antioxidants such as butylated hydroxyanisole (BHA), butylated hydroxytoluene (BHT) and tertiary butyl hydro-quinone (TBHQ) are commonly used. However, the use of synthetic antioxidants has been associated with several health side effects and toxicity. The use of natural antioxidants as stabilizers of vegetable oils is being suggested as a sustainable alternative to synthetic antioxidants. The alternative that has been studied is the use of natural extracts obtained mainly from fruits, vegetables and seeds, which have a well-known antioxidant activity related mainly to the presence of phenolic compounds. The sunflower seed cake is rich in phenolic compounds (1 4% of the total mass), being the chlorogenic acid the major constituent. The aim of this study was to evaluate the in vitro application of the phenolic extract obtained from the sunflower seed cake as a retarder of the lipid oxidation reaction in soybean oil and to compare the results with a synthetic antioxidant. For this, the soybean oil, provided from the industry without any addition of antioxidants, was subjected to an accelerated storage test for 17 days at 65 °C. Six samples with different treatments were submitted to the test: control sample, without any addition of antioxidants; 100 ppm of synthetic antioxidant BHT; mixture of 50 ppm of BHT and 50 ppm of phenolic compounds; and 100, 500 and 1200 ppm of phenolic compounds. The phenolic compounds concentration in the extract was expressed in gallic acid equivalents. To evaluate the oxidative changes of the samples, aliquots were collected after 0, 3, 6, 10 and 17 days and analyzed for the peroxide, diene and triene conjugate values. The soybean oil sample initially had a peroxide content of 2.01 ± 0.27 meq of oxygen/kg of oil. On the third day of the treatment, only the samples treated with 100, 500 and 1200 ppm of phenolic compounds showed a considerable oxidation retard compared to the control sample. On the sixth day of the treatment, the samples presented a considerable increase in the peroxide value (higher than 13.57 meq/kg), and the higher the concentration of phenolic compounds, the lower the peroxide value verified. From the tenth day on, the samples had a very high peroxide value (higher than 55.39 meq/kg), where only the sample containing 1200 ppm of phenolic compounds presented significant oxidation retard. The samples containing the phenolic extract were more efficient to avoid the formation of the primary oxidation products, indicating effectiveness to retard the reaction. Similar results were observed for dienes and trienes. Based on the results, phenolic compounds, especially chlorogenic acid (the major phenolic compound of sunflower seed cake), can be considered as a potential partial or even total substitute for synthetic antioxidants.

Keywords: chlorogenic acid, natural antioxidant, vegetables oil deterioration, waste valorization

Procedia PDF Downloads 236
326 Investigating the Influences of Long-Term, as Compared to Short-Term, Phonological Memory on the Word Recognition Abilities of Arabic Readers vs. Arabic Native Speakers: A Word-Recognition Study

Authors: Insiya Bhalloo

Abstract:

It is quite common in the Muslim faith for non-Arabic speakers to be able to convert written Arabic, especially Quranic Arabic, into a phonological code without significant semantic or syntactic knowledge. This is due to prior experience learning to read the Quran (a religious text written in Classical Arabic), from a very young age such as via enrolment in Quranic Arabic classes. As compared to native speakers of Arabic, these Arabic readers do not have a comprehensive morpho-syntactic knowledge of the Arabic language, nor can understand, or engage in Arabic conversation. The study seeks to investigate whether mere phonological experience (as indicated by the Arabic readers’ experience with Arabic phonology and the sound-system) is sufficient to cause phonological-interference during word recognition of previously-heard words, despite the participants’ non-native status. Both native speakers of Arabic and non-native speakers of Arabic, i.e., those individuals that learned to read the Quran from a young age, will be recruited. Each experimental session will include two phases: An exposure phase and a test phase. During the exposure phase, participants will be presented with Arabic words (n=40) on a computer screen. Half of these words will be common words found in the Quran while the other half will be words commonly found in Modern Standard Arabic (MSA) but either non-existent or prevalent at a significantly lower frequency within the Quran. During the test phase, participants will then be presented with both familiar (n = 20; i.e., those words presented during the exposure phase) and novel Arabic words (n = 20; i.e., words not presented during the exposure phase. ½ of these presented words will be common Quranic Arabic words and the other ½ will be common MSA words but not Quranic words. Moreover, ½ the Quranic Arabic and MSA words presented will be comprised of nouns, while ½ the Quranic Arabic and MSA will be comprised of verbs, thereby eliminating word-processing issues affected by lexical category. Participants will then determine if they had seen that word during the exposure phase. This study seeks to investigate whether long-term phonological memory, such as via childhood exposure to Quranic Arabic orthography, has a differential effect on the word-recognition capacities of native Arabic speakers and Arabic readers; we seek to compare the effects of long-term phonological memory in comparison to short-term phonological exposure (as indicated by the presentation of familiar words from the exposure phase). The researcher’s hypothesis is that, despite the lack of lexical knowledge, early experience with converting written Quranic Arabic text into a phonological code will help participants recall the familiar Quranic words that appeared during the exposure phase more accurately than those that were not presented during the exposure phase. Moreover, it is anticipated that the non-native Arabic readers will also report more false alarms to the unfamiliar Quranic words, due to early childhood phonological exposure to Quranic Arabic script - thereby causing false phonological facilitatory effects.

Keywords: modern standard arabic, phonological facilitation, phonological memory, Quranic arabic, word recognition

Procedia PDF Downloads 333
325 Computational Fluid Dynamics Design and Analysis of Aerodynamic Drag Reduction Devices for a Mazda T3500 Truck

Authors: Basil Nkosilathi Dube, Wilson R. Nyemba, Panashe Mandevu

Abstract:

In highway driving, over 50 percent of the power produced by the engine is used to overcome aerodynamic drag, which is a force that opposes a body’s motion through the air. Aerodynamic drag and thus fuel consumption increase rapidly at speeds above 90kph. It is desirable to minimize fuel consumption. Aerodynamic drag reduction in highway driving is the best approach to minimize fuel consumption and to reduce the negative impacts of greenhouse gas emissions on the natural environment. Fuel economy is the ultimate concern of automotive development. This study aims to design and analyze drag-reducing devices for a Mazda T3500 truck, namely, the cab roof and rear (trailer tail) fairings. The aerodynamic effects of adding these append devices were subsequently investigated. To accomplish this, two 3D CAD models of the Mazda truck were designed using the Design Modeler. One, with these, append devices and the other without. The models were exported to ANSYS Fluent for computational fluid dynamics analysis, no wind tunnel tests were performed. A fine mesh with more than 10 million cells was applied in the discretization of the models. The realizable k-ε turbulence model with enhanced wall treatment was used to solve the Reynold’s Averaged Navier-Stokes (RANS) equation. In order to simulate the highway driving conditions, the tests were simulated with a speed of 100 km/h. The effects of these devices were also investigated for low-speed driving. The drag coefficients for both models were obtained from the numerical calculations. By adding the cab roof and rear (trailer tail) fairings, the simulations show a significant reduction in aerodynamic drag at a higher speed. The results show that the greatest drag reduction is obtained when both devices are used. Visuals from post-processing show that the rear fairing minimized the low-pressure region at the rear of the trailer when moving at highway speed. The rear fairing achieved this by streamlining the turbulent airflow, thereby delaying airflow separation. For lower speeds, there were no significant differences in drag coefficients for both models (original and modified). The results show that these devices can be adopted for improving the aerodynamic efficiency of the Mazda T3500 truck at highway speeds.

Keywords: aerodynamic drag, computation fluid dynamics, fluent, fuel consumption

Procedia PDF Downloads 117
324 Using Arellano-Bover/Blundell-Bond Estimator in Dynamic Panel Data Analysis – Case of Finnish Housing Price Dynamics

Authors: Janne Engblom, Elias Oikarinen

Abstract:

A panel dataset is one that follows a given sample of individuals over time, and thus provides multiple observations on each individual in the sample. Panel data models include a variety of fixed and random effects models which form a wide range of linear models. A special case of panel data models are dynamic in nature. A complication regarding a dynamic panel data model that includes the lagged dependent variable is endogeneity bias of estimates. Several approaches have been developed to account for this problem. In this paper, the panel models were estimated using the Arellano-Bover/Blundell-Bond Generalized method of moments (GMM) estimator which is an extension of the Arellano-Bond model where past values and different transformations of past values of the potentially problematic independent variable are used as instruments together with other instrumental variables. The Arellano–Bover/Blundell–Bond estimator augments Arellano–Bond by making an additional assumption that first differences of instrument variables are uncorrelated with the fixed effects. This allows the introduction of more instruments and can dramatically improve efficiency. It builds a system of two equations—the original equation and the transformed one—and is also known as system GMM. In this study, Finnish housing price dynamics were examined empirically by using the Arellano–Bover/Blundell–Bond estimation technique together with ordinary OLS. The aim of the analysis was to provide a comparison between conventional fixed-effects panel data models and dynamic panel data models. The Arellano–Bover/Blundell–Bond estimator is suitable for this analysis for a number of reasons: It is a general estimator designed for situations with 1) a linear functional relationship; 2) one left-hand-side variable that is dynamic, depending on its own past realizations; 3) independent variables that are not strictly exogenous, meaning they are correlated with past and possibly current realizations of the error; 4) fixed individual effects; and 5) heteroskedasticity and autocorrelation within individuals but not across them. Based on data of 14 Finnish cities over 1988-2012 differences of short-run housing price dynamics estimates were considerable when different models and instrumenting were used. Especially, the use of different instrumental variables caused variation of model estimates together with their statistical significance. This was particularly clear when comparing estimates of OLS with different dynamic panel data models. Estimates provided by dynamic panel data models were more in line with theory of housing price dynamics.

Keywords: dynamic model, fixed effects, panel data, price dynamics

Procedia PDF Downloads 1439
323 Performance of the Abbott RealTime High Risk HPV Assay with SurePath Liquid Based Cytology Specimens from Women with Low Grade Cytological Abnormalities

Authors: Alexandra Sargent, Sarah Ferris, Ioannis Theofanous

Abstract:

The Abbott RealTime High Risk HPV test (RealTime HPV) is one of five assays clinically validated and approved by the English NHS Cervical Screening Programme (CSP) for HPV triage of low grade dyskaryosis and test-of-cure of treated Cervical Intraepithelial Neoplasia. The assay is a highly automated multiplex real-time PCR test for detecting 14 high risk (hr) HPV types, with simultaneous differentiation of HPV 16 and HPV 18 versus non-HPV 16/18 hrHPV. An endogenous internal control ensures sample cellularity, controls extraction efficiency and PCR inhibition. The original cervical specimen collected in SurePath (SP) liquid-based cytology (LBC) medium (BD Diagnostics) and the SP post-gradient cell pellets (SPG) after cytological processing are both CE marked for testing with the RealTime HPV test. During the 2011 NHSCSP validation of new tests only the original aliquot of SP LBC medium was investigated. Residual sample volume left after cytology slide preparation is low and may not always have sufficient volume for repeat HPV testing or for testing of other biomarkers that may be implemented in testing algorithms in the future. The SPG samples, however, have sufficient volumes to carry out additional testing and necessary laboratory validation procedures. This study investigates the correlation of RealTime HPV results of cervical specimens collected in SP LBC medium from women with low grade cytological abnormalities observed with matched pairs of original SP LBC medium and SP post-gradient cell pellets (SPG) after cytology processing. Matched pairs of SP and SPG samples from 750 women with borderline (N = 392) and mild (N = 351) cytology were available for this study. Both specimen types were processed and parallel tested for the presence of hrHPV with RealTime HPV according to the manufacturer´s instructions. HrHPV detection rates and concordance between test results from matched SP and SPGCP pairs were calculated. A total of 743 matched pairs with valid test results on both sample types were available for analysis. An overall-agreement of hrHPV test results of 97.5% (k: 0.95) was found with matched SP/SPG pairs and slightly lower concordance (96.9%; k: 0.94) was observed on 392 pairs from women with borderline cytology compared to 351 pairs from women with mild cytology (98.0%; k: 0.95). Partial typing results were highly concordant in matched SP/SPG pairs for HPV 16 (99.1%), HPV 18 (99.7%) and non-HPV16/18 hrHPV (97.0%), respectively. 19 matched pairs were found with discrepant results: 9 from women with borderline cytology and 4 from women with mild cytology were negative on SPG and positive on SP; 3 from women with borderline cytology and 3 from women with mild cytology were negative on SP and positive on SPG. Excellent correlation of hrHPV DNA test results was found between matched pairs of SP original fluid and post-gradient cell pellets from women with low grade cytological abnormalities tested with the Abbott RealTime High-Risk HPV assay, demonstrating robust performance of the test with both specimen types and reassuring the utility of the assay for cytology triage with both specimen types.

Keywords: Abbott realtime test, HPV, SurePath liquid based cytology, surepath post-gradient cell pellet

Procedia PDF Downloads 229
322 Interplay of Material and Cycle Design in a Vacuum-Temperature Swing Adsorption Process for Biogas Upgrading

Authors: Federico Capra, Emanuele Martelli, Matteo Gazzani, Marco Mazzotti, Maurizio Notaro

Abstract:

Natural gas is a major energy source in the current global economy, contributing to roughly 21% of the total primary energy consumption. Production of natural gas starting from renewable energy sources is key to limit the related CO2 emissions, especially for those sectors that heavily rely on natural gas use. In this context, biomethane produced via biogas upgrading represents a good candidate for partial substitution of fossil natural gas. The upgrading process of biogas to biomethane consists in (i) the removal of pollutants and impurities (e.g. H2S, siloxanes, ammonia, water), and (ii) the separation of carbon dioxide from methane. Focusing on the CO2 removal process, several technologies can be considered: chemical or physical absorption with solvents (e.g. water, amines), membranes, adsorption-based systems (PSA). However, none emerged as the leading technology, because of (i) the heterogeneity in plant size, ii) the heterogeneity in biogas composition, which is strongly related to the feedstock type (animal manure, sewage treatment, landfill products), (iii) the case-sensitive optimal tradeoff between purity and recovery of biomethane, and iv) the destination of the produced biomethane (grid injection, CHP applications, transportation sector). With this contribution, we explore the use of a technology for biogas upgrading and we compare the resulting performance with benchmark technologies. The proposed technology makes use of a chemical sorbent, which is engineered by RSE and consists of Di-Ethanol-Amine deposited on a solid support made of γ-Alumina, to chemically adsorb the CO2 contained in the gas. The material is packed into fixed beds that cyclically undergo adsorption and regeneration steps. CO2 is adsorbed at low temperature and ambient pressure (or slightly above) while the regeneration is carried out by pulling vacuum and increasing the temperature of the bed (vacuum-temperature swing adsorption - VTSA). Dynamic adsorption tests were performed by RSE and were used to tune the mathematical model of the process, including material and transport parameters (i.e. Langmuir isotherms data and heat and mass transport). Based on this set of data, an optimal VTSA cycle was designed. The results enabled a better understanding of the interplay between material and cycle tuning. As exemplary application, the upgrading of biogas for grid injection, produced by an anaerobic digester (60-70% CO2, 30-40% CH4), for an equivalent size of 1 MWel was selected. A plant configuration is proposed to maximize heat recovery and minimize the energy consumption of the process. The resulting performances are very promising compared to benchmark solutions, which make the VTSA configuration a valuable alternative for biomethane production starting from biogas.

Keywords: biogas upgrading, biogas upgrading energetic cost, CO2 adsorption, VTSA process modelling

Procedia PDF Downloads 246
321 Interdisciplinary Evaluations of Children with Autism Spectrum Disorder in a Telehealth Arena

Authors: Janice Keener, Christine Houlihan

Abstract:

Over the last several years, there has been an increase in children identified as having Autism Spectrum Disorder (ASD). Specialists across several disciplines: mental health and medical professionals have been tasked with ensuring accurate and timely evaluations for children with suspected ASD. Due to the nature of the ASD symptom presentation, an interdisciplinary assessment and treatment approach best addresses the needs of the whole child. During the unprecedented COVID-19 Pandemic, clinicians were faced with how to continue with interdisciplinary assessments in a telehealth arena. Instruments that were previously used to assess ASD in-person were no longer appropriate measures to use due to the safety restrictions. For example, The Autism Diagnostic Observation Schedule requires examiners and children to be in very close proximity of each other and if masks or face shields are worn, they render the evaluation invalid. Similar issues arose with the various cognitive measures that are used to assess children such as the Weschler Tests of Intelligence and the Differential Ability Scale. Thus the need arose to identify measures that are able to be safely and accurately administered using safety guidelines. The incidence of ASD continues to rise over time. Currently, the Center for Disease Control estimates that 1 in 59 children meet the criteria for a diagnosis of ASD. The reasons for this increase are likely multifold, including changes in diagnostic criteria, public awareness of the condition, and other environmental and genetic factors. The rise in the incidence of ASD has led to a greater need for diagnostic and treatment services across the United States. The uncertainty of the diagnostic process can lead to an increased level of stress for families of children with suspected ASD. Along with this increase, there is a need for diagnostic clarity to avoid both under and over-identification of this condition. Interdisciplinary assessment is ideal for children with suspected ASD, as it allows for an assessment of the whole child over the course of time and across multiple settings. Clinicians such as Psychologists and Developmental Pediatricians play important roles in the initial evaluation of autism spectrum disorder. An ASD assessment may consist of several types of measures such as standardized checklists, structured interviews, and direct assessments such as the ADOS-2 are just a few examples. With the advent of telehealth clinicians were asked to continue to provide meaningful interdisciplinary assessments via an electronic platform and, in a sense, going to the family home and evaluating the clinical symptom presentation remotely and confidently making an accurate diagnosis. This poster presentation will review the benefits, limitations, and interpretation of these various instruments. The role of other medical professionals will also be addressed, including medical providers, speech pathology, and occupational therapy.

Keywords: Autism Spectrum Disorder Assessments, Interdisciplinary Evaluations , Tele-Assessment with Autism Spectrum Disorder, Diagnosis of Autism Spectrum Disorder

Procedia PDF Downloads 184
320 Harsh Discipline and Later Disruptive Behavior Disorder in Two Contexts

Authors: Olga Santesteban, Glorisa Canino, Hector R. Bird, Cristiane S. Duarte

Abstract:

Objective: To address whether harsh discipline is associated with disruptive behavior disorders (DBD) in Puerto Rican children over time. Background: Both cross-sectional and longitudinal studies report that rates of DBD vary by gender, age and other demographics, being more frequent among boys, later in life and among those who live in urban areas. Also, the literature supports the direct, positive association between harsh discipline and externalizing behaviors. Nevertheless, scholars have underscored the important role of race and ethnicity in understanding discipline effects on children. The impact of harsh discipline in a Puerto Rican population remains to be studied. Methods: Sample: This is a secondary analysis of the Boricua Youth Study which assessed yearly (3 times) Puerto Rican children aged 5-15 in two different sites: San Juan (Puerto Rico) and the South Bronx (NY), N=2951. Participants that did not have scores of harsh discipline in the 3 waves were excluded for this analysis (N=2091). Main Measures: a) Harsh Discipline (Parent report) was measured using 6 items from the “Parental Discipline Scale” that measures various forms of punishment, including physical and verbal abuse, and withholding affection; b) Disruptive Behavior Disorder (Parent report): Parent version of the Diagnostic Interview Schedule for Children-IV (DISC-IV) was used to asses children’s conduct disorders; c) Demographic factors: Child gender, child age, family income, marital status; d) Parental factors: parental psychopathology, parental monitoring, familism, parent support; e) Children characteristics: Controlling for any diagnostic at wave 1 (internalizing or externalizing). Data Analysis: Logistic regression was carried out relating the likelihood of DBD to harsh discipline along waves controlling for potential confounders as demographics, child and parent characteristics. Results: There were no significant differences in harsh discipline by site in wave 1 and wave 2 but there was a significant difference in wave 3. Also, there were no significant differences in DBD by site in wave 1 and wave 2 but there was a significant difference in wave 3. There was a significant difference of discipline by gender and age in all the waves. We calculated unadjusted (OR) and adjusted (AOD) and 95% confidence intervals (95%CI) showing the relation between harsh discipline at wave 1 and the presence of child disruptive behavior disorder at wave 3 for both South Bronx and Puerto Rico. There was an association between harsh discipline and the likelihood of having DBD in The Bronx (AOR=1.76; 95%CI=1.13-2.74, p.013) and in Puerto Rico (AOR=2.17; 95%CI=1.28-3.67, p.004) having controlled for demographic, parental and individual factors. Conclusions: Context may be an important differential factor shaping the potential risk of harsh discipline toward DBD for Puerto Rican children.

Keywords: disruptive behavior disorders, harsh discipline, puerto rican, psychological education

Procedia PDF Downloads 453
319 Agreement between Basal Metabolic Rate Measured by Bioelectrical Impedance Analysis and Estimated by Prediction Equations in Obese Groups

Authors: Orkide Donma, Mustafa M. Donma

Abstract:

Basal metabolic rate (BMR) is widely used and an accepted measure of energy expenditure. Its principal determinant is body mass. However, this parameter is also correlated with a variety of other factors. The objective of this study is to measure BMR and compare it with the values obtained from predictive equations in adults classified according to their body mass index (BMI) values. 276 adults were included into the scope of this study. Their age, height and weight values were recorded. Five groups were designed based on their BMI values. First group (n = 85) was composed of individuals with BMI values varying between 18.5 and 24.9 kg/m2. Those with BMI values varying from 25.0 to 29.9 kg/m2 constituted Group 2 (n = 90). Individuals with 30.0-34.9 kg/m2, 35.0-39.9 kg/m2, > 40.0 kg/m2 were included in Group 3 (n = 53), 4 (n = 28) and 5 (n = 20), respectively. The most commonly used equations to be compared with the measured BMR values were selected. For this purpose, the values were calculated by the use of four equations to predict BMR values, by name, introduced by Food and Agriculture Organization (FAO)/World Health Organization (WHO)/United Nations University (UNU), Harris and Benedict, Owen and Mifflin. Descriptive statistics, ANOVA, post-Hoc Tukey and Pearson’s correlation tests were performed by a statistical program designed for Windows (SPSS, version 16.0). p values smaller than 0.05 were accepted as statistically significant. Mean ± SD of groups 1, 2, 3, 4 and 5 for measured BMR in kcal were 1440.3 ± 210.0, 1618.8 ± 268.6, 1741.1 ± 345.2, 1853.1 ± 351.2 and 2028.0 ± 412.1, respectively. Upon evaluation of the comparison of means among groups, differences were highly significant between Group 1 and each of the remaining four groups. The values were increasing from Group 2 to Group 5. However, differences between Group 2 and Group 3, Group 3 and Group 4, Group 4 and Group 5 were not statistically significant. These insignificances were lost in predictive equations proposed by Harris and Benedict, FAO/WHO/UNU and Owen. For Mifflin, the insignificance was limited only to Group 4 and Group 5. Upon evaluation of the correlations of measured BMR and the estimated values computed from prediction equations, the lowest correlations between measured BMR and estimated BMR values were observed among the individuals within normal BMI range. The highest correlations were detected in individuals with BMI values varying between 30.0 and 34.9 kg/m2. Correlations between measured BMR values and BMR values calculated by FAO/WHO/UNU as well as Owen were the same and the highest. In all groups, the highest correlations were observed between BMR values calculated from Mifflin and Harris and Benedict equations using age as an additional parameter. In conclusion, the unique resemblance of the FAO/WHO/UNU and Owen equations were pointed out. However, mean values obtained from FAO/WHO/UNU were much closer to the measured BMR values. Besides, the highest correlations were found between BMR calculated from FAO/WHO/UNU and measured BMR. These findings suggested that FAO/WHO/UNU was the most reliable equation, which may be used in conditions when the measured BMR values are not available.

Keywords: adult, basal metabolic rate, fao/who/unu, obesity, prediction equations

Procedia PDF Downloads 99
318 Local Community's Response on Post-Disaster and Role of Social Capital towards Recovery Process: A Case Study of Kaminani Community in Bhaktapur Municipality after 2015 Gorkha Nepal Earthquake

Authors: Lata Shakya, Toshio Otsuki, Saori Imoto, Bijaya Krishna Shrestha, Umesh Bahadur Malla

Abstract:

2015 Gorkha Nepal earthquake have damaged the human settlements in 14 districts of Nepal. Historic core areas of three principal cities namely Kathmandu, Lalitpur and Bhaktapur including numerous traditional ‘newari’ settlements in the peripheral areas have been either collapsed or severely damaged. Despite Government of Nepal and (international) non-government organisations’ attempt towards disaster risk management through the preparation of policies and guidelines and implementation of community-based activities, the recent ‘Gorkha’ earthquake has demonstrated the inadequate preparedness, poor implementation of a legal instrument, resource constraints, and managerial weakness. However, the social capital through community based institutions, self-help attitude, and community bond has helped a lot not only in rescue and relief operation but also in a post-disaster temporary shelter living thereby exhibiting the resilient power of the local community. Conducting a detailed case study of ‘Kaminani’ community with 42 houses at ward no. 16 of Bhaktapur municipality, this paper analyses the local community’s response and activities on the Gorkha earthquake in rescue and relief operation as well as in post disaster work. Leadership, the existence of internal/external aid, physical and human support are also analyzed. Social resource and networking are also explained through critical review of the existing community organisation and their activities. The research methodology includes literature review, field survey, and interview with community leaders and residents based on a semi-structured questionnaire. The study reveals that community carried their recovery process in four different phases: (i) management of emergency evacuation, (ii) constructing community owed temporary shelter for individuals, (iii) demolishing upper floors of the damaged houses, and (iv) planning for collaborative housing reconstruction. As territorial based organization, religion based agency and aim based institution exist in the survey area from pre-disaster time, it can be assumed that the community activists including leaders are well experienced to create aim-based group and manage teamwork to deal with various issues and problems collaboratively. Physical and human support including partial financial aid from external source as a result of community leader’s personal networking is extended to the community members. Thus, human/social resource and personal/social network play a crucial role in the recovery process. And to build such social capital, community should have potential from pre-disaster time.

Keywords: Gorkha Nepal earthquake, local community, recovery process, social resource, social network

Procedia PDF Downloads 232
317 Sorghum Polyphenols Encapsulated by Spray Drying, Using Modified Starches as Wall Materials

Authors: Adriana Garcia G., Alberto A. Escobar P., Amira D. Calvo L., Gabriel Lizama U., Alejandro Zepeda P., Fernando Martínez B., Susana Rincón A.

Abstract:

Different studies have recently been focused on the use of antioxidants such as polyphenols because of to its anticarcinogenic capacity. However, these compounds are highly sensible to environmental factors such as light and heat, so lose its long-term stability, besides possess an astringent and bitter taste. Nevertheless, the polyphenols can be protected by microcapsule formulation. In this sense, a rich source of polyphenols is sorghum, besides presenting a high starch content. Due to the above, the aim of this work was to obtain modified starches from sorghum by extrusion to encapsulate polyphenols the sorghum by spray drying. Polyphenols were extracted by ethanol solution from sorghum (Pajarero/red) and determined by the method of Folin-Ciocalteu, obtaining GAE at 30 mg/g. Moreover, was extracted starch of sorghum (Sinaloense/white) through wet milling (yield 32 %). The hydrolyzed starch was modified with three treatments: acetic anhydride (2.5g/100g), sodium tripolyphosphate (4g/100g), and sodium tripolyphosphate/ acetic anhydride (2g/1.25g by each 100 g) by extrusion. Processing conditions of extrusion were as follows: barrel temperatures were of 60, 130 and 170 °C at the feeding, transition, and high-pressure extrusion zones, respectively. Analysis of Fourier Transform Infrared spectroscopy (FTIR), showed bands exhibited of acetyl groups (1735 cm-1) and phosphates (1170 cm-1, 910 cm-1 and 525 cm-1), indicating the respective modification of starch. Besides, all modified starches not developed viscosity, which is a characteristic required for use in the encapsulation of polyphenols using the spray drying technique. As result of the modification starch, was obtained a water solubility index (WSI) from 33.8 to 44.8 %, and crystallinity from 8 to 11 %, indicating the destruction of the starch granule. Afterwards, microencapsulation of polyphenols was developed by spray drying, with a blend of 10 g of modified starch, 60 ml polyphenol extract and 30 ml of distilled water. Drying conditions were as follows: inlet air temperature 150 °C ± 1, outlet air temperature 80°C ± 5. As result of the microencapsulation: were obtained yields of 56.8 to 77.4 % and an efficiency of encapsulation from 84.6 to 91.4 %. The FTIR analysis showed evidence of microcapsules loaded with polyphenols in bands 1042 cm-1, 1038 cm-1 and 1148 cm-1. Analysis Differential scanning calorimetry (DSC) showed transition temperatures from 144.1 to 173.9 °C. For the order hand, analysis of Scanning Electron Microscopy (SEM), were observed rounded surfaces with concavities, typical feature of microcapsules produced by spray drying, how result of rapid evaporation of water. Finally, the modified starches were obtained by extrusion with good characteristics for use as cover materials by spray drying, where the phosphorylated starch was the best treatment in this work, according to the encapsulation yield, efficiency, and transition temperature.

Keywords: encapsulation, extrusion, modified starch, polyphenols, spray drying

Procedia PDF Downloads 282
316 Intriguing Modulations in the Excited State Intramolecular Proton Transfer Process of Chrysazine Governed by Host-Guest Interactions with Macrocyclic Molecules

Authors: Poojan Gharat, Haridas Pal, Sharmistha Dutta Choudhury

Abstract:

Tuning photophysical properties of guest dyes through host-guest interactions involving macrocyclic hosts are the attractive research areas since past few decades, as these changes can directly be implemented in chemical sensing, molecular recognition, fluorescence imaging and dye laser applications. Excited state intramolecular proton transfer (ESIPT) is an intramolecular prototautomerization process display by some specific dyes. The process is quite amenable to tunability by the presence of different macrocyclic hosts. The present study explores the interesting effect of p-sulfonatocalix[n]arene (SCXn) and cyclodextrin (CD) hosts on the excited-state prototautomeric equilibrium of Chrysazine (CZ), a model antitumour drug. CZ exists exclusively in its normal form (N) in the ground state. However, in the excited state, the excited N* form undergoes ESIPT along with its pre-existing intramolecular hydrogen bonds, giving the excited state prototautomer (T*). Accordingly, CZ shows a single absorption band due to N form, but two emission bands due to N* and T* forms. Facile prototautomerization of CZ is considerably inhibited when the dye gets bound to SCXn hosts. However, in spite of lower binding affinity, the inhibition is more profound with SCX6 host as compared to SCX4 host. For CD-CZ system, while prototautomerization process is hindered by the presence of β-CD, it remains unaffected in the presence of γCD. Reduction in the prototautomerization process of CZ by SCXn and βCD hosts is unusual, because T* form is less dipolar in nature than the N*, hence binding of CZ within relatively hydrophobic hosts cavities should have enhanced the prototautomerization process. At the same time, considering the similar chemical nature of two CD hosts, their effect on prototautomerization process of CZ would have also been similar. The atypical effects on the prototautomerization process of CZ by the studied hosts are suggested to arise due to the partial inclusion or external binding of CZ with the hosts. As a result, there is a strong possibility of intermolecular H-bonding interaction between CZ dye and the functional groups present at the portals of SCXn and βCD hosts. Formation of these intermolecular H-bonds effectively causes the pre-existing intramolecular H-bonding network within CZ molecule to become weak, and this consequently reduces the prototautomerization process for the dye. Our results suggest that rather than the binding affinity between the dye and host, it is the orientation of CZ in the case of SCXn-CZ complexes and the binding stoichiometry in the case of CD-CZ complexes that play the predominant role in influencing the prototautomeric equilibrium of the dye CZ. In the case of SCXn-CZ complexes, the results obtained through experimental findings are well supported by quantum chemical calculations. Similarly for CD-CZ systems, binding stoichiometries obtained through geometry optimization studies on the complexes between CZ and CD hosts correlate nicely with the experimental results. Formation of βCD-CZ complexes with 1:1 stoichiometry while formation of γCD-CZ complexes with 1:1, 1:2 and 2:2 stoichiometries are revealed from geometry optimization studies and these results are in good accordance with the observed effects by the βCD and γCD hosts on the ESIPT process of CZ dye.

Keywords: intermolecular proton transfer, macrocyclic hosts, quantum chemical studies, photophysical studies

Procedia PDF Downloads 88