Search results for: maximum entropy modeling

Authors: Emir Alaca, Hasbi Apaydin, Rohullah Rahmatullah, Necibe Fusun Oyman Serteller

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In recent years, Permanent Magnet Synchronous Motors (PMSMs) have found extensive applications in various industrial sectors, including electric vehicles, wind turbines, and robotics, due to their high performance and low losses. Accurate mathematical modeling of PMSMs is crucial for advanced studies in electric machines. To enhance the effectiveness of graduate-level education, incorporating virtual or real experiments becomes essential to reinforce acquired knowledge. Virtual laboratories have gained popularity as cost-effective alternatives to physical testing, mitigating the risks associated with electrical machine experiments. This study presents a MATLAB-based Graphical User Interface (GUI) for PMSMs. The GUI offers a visual interface that allows users to observe variations in motor outputs corresponding to different input parameters. It enables users to explore healthy motor conditions and the effects of short-circuit faults in the one-phase winding. Additionally, the interface includes menus through which users can access equivalent circuits related to the motor and gain hands-on experience with the mathematical equations used in synchronous motor calculations. The primary objective of this paper is to enhance the learning experience of graduate and doctoral students by providing a GUI-based approach in laboratory studies. This interactive platform empowers students to examine and analyze motor outputs by manipulating input parameters, facilitating a deeper understanding of PMSM operation and control.

Keywords: magnet synchronous motor, mathematical modelling, education tools, winding inter-turn fault

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Authors: A. Abdulkadir, A. A. Okhimamhe, Y. M. Bello, H. Ibrahim, D. H. Makun, M. T. Usman

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Household waste form a larger proportion of waste generated across the state, accumulation of organic waste is an apparent problem and the existing dump sites could be overstressed. Niger state has abundant arable land and water resources thus should be one of the highest producers of agricultural crops in the country. However, the major challenge to agricultural sector today is the loss of soil nutrient coupled with high cost of fertilizer. These have continued to increase the use of fertilizer and decomposed solid waste for enhancing agricultural yield, which have varying effects on the soil as well a threat to human livelihood. Consequently, vegetable yield samples from poultry droppings decomposed household waste manure, NPK treatments and control from each replication were subjected to proximate analysis to determine the nutritional and anti-nutritional component as well as heavy metal concentration. Data collected was analyzed using SPSS software and Randomized complete Block Design means were compared. The result shows that the treatments do not devoid the concentrations of any nutritional components while the anti-nutritional analysis proved that NPK had higher oxalate content than control and organic treats. The concentration of lead and cadmium are within safe permissible level while the mercury level exceeded the FAO/WHO maximum permissible limit for the entire treatments depicts the need for urgent intervention to minimize mercury levels in soil and manure in order to mitigate its toxic effect. Thus, eco-agriculture should be widely accepted and promoted by the stakeholders for soil amendment, higher yield, strategies for sustainable environmental protection, food security, poverty eradication, attainment of sustainable development and healthy livelihood.

Keywords: anti-nutritional, healthy livelihood, nutritional waste, organic waste

Procedia PDF Downloads 367

Authors: Etleva Hamzaraj, Eva Kica, Anila Paparisto, Pranvera Lazo

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Worldwide demographic developments of recent decades have been associated with negative environmental consequences. For this reason, there is a growing interest in assessing the state of natural ecosystems or assessing human impact on them. In this respect, this study aims to evaluate the change in water quality of the Mat River for a period of about ten years to highlight human impact. In one year, period of study, several biological and environmental parameters are determined to evaluate river water quality, and the data collected are compared with those of a similar study in 2007. Samples are collected every month in five stations evenly distributed along the river. Total coliform bacteria, the number of heterotrophic bacteria in water, and benthic macroinvertebrates are used as biological parameters of water quality. The most probable number index is used for evaluation of total coliform bacteria in water, while the number of heterotrophic bacteria is determined by counting colonies on plates with Plate Count Agar, cultivated with 0.1 ml sample after series dilutions. Benthic macroinvertebrates are analyzed by the number of individuals per taxa, the value of biotic index, EPT Richness Index value and tolerance value. Environmental parameters like pH, temperature, and electrical conductivity are measured onsite. As expected, the bacterial load was higher near urban areas, and the pollution increased with the course of the river. The maximum concentration of fecal coliforms was 1100 MPN/100 ml in summer and near the most urbanized area of the river. The data collected during this study show that after about ten years, there is a change in water quality of Mat River. According to a similar study carried out in 2007, the water of Mat River was of ‘excellent’ quality. But, according to this study, the water was classified as of ‘excellent’ quality only in one sampling site, near river source, while in all other stations was of ‘good’ quality. This result is based on biological and environmental parameters measured. The human impact on the quality of water of Mat River is more than evident.

Keywords: water quality, coliform bacteria, MPN index, benthic macroinvertebrates, biotic index

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Authors: Vu Hoang Thu Huong

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Background: Surface electrical stimulation (SES) is a popular non-invasive approach that offers a wide range of treatments for many diseases of physical therapy. It involves applying electrical stimulation to the skin via surface electrodes to stimulate nerve fibers. SES was regularly used to treat the back and upper or lower extremities, but it was rarely used to treat the chest and abdomen. SES on the thorax and abdomen should be administered with more attention because crucial organs are under those areas (i.e., heart, lungs, liver, etc.). In these areas, safety precautions are suggested, and some SES applications might even be a contraindication. The fact that physical therapists have less experience with SES in these situations can also be attributed to these. Although a few earlier studies applied it to these settings and discovered hopeful results, none of them highlight the relationship between the intensity of SES and its depth of impact for safety considerations. Objective: To assure feasibility when using SES in these areas, the purpose of this study is to summarize the common location and intensity of those areas that have been conducted in previous studies. Method: A thorough systematic review was conducted to determine the common surface electrode position for the thorax and abdomen areas. The studies with the randomized controlled design were systematically searched using inclusion and exclusion criteria through nine electronic databases, including Pubmed, Scopus, etc., between 1975 and Dec 2021. Results: Thirty-three studies with over 1800 participants and 4 types of SES (TENS, IFC, NMES, and FES) with various categories of department hospitals were found. Following an anterior, lateral, and posterior observation, the particular SES positions found that it concentrated on 6 regions (the thoracic, abdomen, upper lateral, lower lateral, upper back, and lower back regions), and its intensity for each region was also summarized. Conclusion: This systematic review figured out the popular locations of SES in the thorax and abdominal areas as well as a summarized maximum of intensity that was found in previous studies with outstanding outcomes.

Keywords: surface electrical stimulation, electrical stimulation, thoracic, abdomen, abdominal.

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Authors: Swee Yang Low, Dong Eon Kim, Canh Tien Trinh Nguyen, Yixiong Cai, Shie-Yui Liong

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Nee Soon swamp forest is one of the last vestiges of tropical wetland in Singapore. Understanding the hydrological regime of the swamp forest and implications for water quality is critical to guide stakeholders in implementing effective measures to preserve the wetland against anthropogenic impacts. In particular, although current field measurement data do not indicate a concern with organic pollution, reviewing the ways in which the wetland responds to elevated organic waste influx (and the corresponding impact on dissolved oxygen, DO) can help identify potential hotspots, and the impact on the outflow from the catchment which drains into downstream controlled watercourses. An integrated water quality model is therefore developed in this study to investigate spatial and temporal concentrations of DO levels and organic pollution (as quantified by biochemical oxygen demand, BOD) within the catchment’s river network under hypothetical, projected scenarios of spiked upstream inflow. The model was developed using MIKE HYDRO for modelling the study domain, as well as the MIKE ECO Lab numerical laboratory for characterising water quality processes. Model parameters are calibrated against time series of observed discharges at three measurement stations along the river network. Over a simulation period of April 2014 to December 2015, the calibrated model predicted that a continuous spiked inflow of 400 mg/l BOD will elevate downstream concentrations at the catchment outlet to an average of 12 mg/l, from an assumed nominal baseline BOD of 1 mg/l. Levels of DO were decreased from an initial 5 mg/l to 0.4 mg/l. Though a scenario of spiked organic influx at the swamp forest’s undeveloped upstream sub-catchments is currently unlikely to occur, the outcomes nevertheless will be beneficial for future planning studies in understanding how the water quality of the catchment will be impacted should urban redevelopment works be considered around the swamp forest.

Keywords: hydrology, modeling, water quality, wetland

Procedia PDF Downloads 127

Authors: Strahinja Kovacevic, Milica Karadzic Banjac, Jasmina Vitas, Stefan Vukmanovic, Radomir Malbasa, Lidija Jevric, Sanja Podunavac-Kuzmanovic

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The present study deals with chemometric regression analysis of quality parameters and the radical scavenging ability of kombucha fermented kefir-like products obtained with winter savory (WS), peppermint (P), stinging nettle (SN) and wild thyme tea (WT) kombucha inoculums. Each analyzed sample was described by milk fat content (MF, %), total unsaturated fatty acids content (TUFA, %), monounsaturated fatty acids content (MUFA, %), polyunsaturated fatty acids content (PUFA, %), the ability of free radicals scavenging (RSA Dₚₚₕ, % and RSA.ₒₕ, %) and pH values measured after each hour from the start until the end of fermentation. The aim of the conducted regression analysis was to establish chemometric models which can predict the radical scavenging ability (RSA Dₚₚₕ, % and RSA.ₒₕ, %) of the samples by correlating it with the MF, TUFA, MUFA, PUFA and the pH value at the beginning, in the middle and at the end of fermentation process which lasted between 11 and 17 hours, until pH value of 4.5 was reached. The analysis was carried out applying univariate linear (ULR) and multiple linear regression (MLR) methods on the raw data and the data standardized by the min-max normalization method. The obtained models were characterized by very limited prediction power (poor cross-validation parameters) and weak statistical characteristics. Based on the conducted analysis it can be concluded that the resulting radical scavenging ability cannot be precisely predicted only on the basis of MF, TUFA, MUFA, PUFA content, and pH values, however, other quality parameters should be considered and included in the further modeling. This study is based upon work from project: Kombucha beverages production using alternative substrates from the territory of the Autonomous Province of Vojvodina, 142-451-2400/2019-03, supported by Provincial Secretariat for Higher Education and Scientific Research of AP Vojvodina.

Keywords: chemometrics, regression analysis, kombucha, quality control

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Authors: Pebri Nurhayati, Rozanah Ahlam Fadiyah

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In the development of the city often use rural areas that can not be separated from the change in land use that lead to the degradation of urban green space in the city fringe. In the long run, the degradation of green open space this can impact on the decline of ecological, psychological and public health. Therefore, this research aims to (1) determine the relationship between the parameters of the degradation rate of urban development with green space, (2) develop a spatial model of the impact of urban development on the degradation of green open space with remote sensing techniques and Geographical Information Systems in an integrated manner. This research is a descriptive research with data collection techniques of observation and secondary data . In the data analysis, to interpret the direction of urban development and degradation of green open space is required in 2005-2010 ASTER image with NDVI. Of interpretation will generate two maps, namely maps and map development built land degradation green open space. Secondary data related to the rate of population growth, the level of accessibility, and the main activities of each city map is processed into a population growth rate, the level of accessibility maps, and map the main activities of the town. Each map is used as a parameter to map the degradation of green space and analyzed by non-parametric statistical analysis using Crosstab thus obtained value of C (coefficient contingency). C values were then compared with the Cmaximum to determine the relationship. From this research will be obtained in the form of modeling spatial map of the City Development Impact Degradation Green Space in Urban Fringe eastern city of Yogyakarta 2005-2010. In addition, this research also generate statistical analysis of the test results of each parameter to the degradation of green open space in the Urban Fringe eastern city of Yogyakarta 2005-2010.

Keywords: spatial analysis, urban development, degradation of green space, urban fringe

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Authors: Mohammad Ranjbar, Mohammad Bazyar, Blake Angell, Thomas Lung, Yibeltal Assefa

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Background: Current health insurance programs in Iran suffer from low enrolment and are not sufficient to attain the country to universal health coverage (UHC). We hypothesize that improving the enrollment rate and moving towards a more sustainable UHC can be achieved by improving the benefits package and providing new incentives. The objective of this study is to assess public preferences and willingness to pay (WTP) for social health insurance (SHI) in Iran. Methods: A discrete choice experiment (DCE) was conducted in 2021, using a self-administered questionnaire on 500 participants to estimate WTP and determine individual preferences for the SHI in Yazd, Iran. Respondents were presented with an eight-choice set and asked to select their preferred one. In each choice set, scenarios were described by eight attributes with varying levels. The conditional logit regression model was used to analyze the participants' preferences. Willingness to pay for each attribute was also calculated. Results: Most included attributes were significant predictors of the choice of a health insurance package. The maximum coverage of hospitalization costs in the private sector, ancillary services such as glasses, canes, etc., as well as coverage for hospitalization costs in the public sector and drug costs, were the most important determining factors for this choice. Coverage of preventive dental care did not significantly influence respondent choices. Estimating WTP showed that individuals are willing to pay more for higher financial protection, particularly against private sector costs; the WTP to increase the coverage of hospitalization costs in the private sector from 50% to 90% is estimated at 362,068 IR, Rials per month. Conclusion: This study identifies the key factors that the population value with regard to health insurance and the tradeoffs they are willing to make between them. Hospitalization, drugs, and ancillary services were the most important determining factors for their choice. The data suggest that additional resources coming into the Iranian health system might best be prioritized to cover hospitalization and drug costs and those associated with ancillary services.

Keywords: social health insurance, preferences, discrete choice experiment, willingness to pay

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Authors: Sergey V. Vinogradov

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Coastal communities are presently facing increased vulnerabilities due to rising sea levels and shifts in global climate patterns, a trend expected to escalate in the long run. To address the needs of government entities, the public sector, and private enterprises, there is an urgent need to thoroughly investigate, assess, and manage the present and projected risks associated with coastal flooding, including storm surges, sea level rise, and nuisance flooding. In response to these challenges, a practical approach to evaluating storm surge inundation risks has been developed. This methodology offers an integrated assessment of potential flood risk in targeted coastal areas. The physical modeling framework involves simulating synthetic storms and utilizing hydrodynamic models that align with projected future climate and ocean conditions. Both publicly available and site-specific data form the basis for a risk assessment methodology designed to translate inundation model outputs into statistically significant projections of expected financial and operational consequences. This integrated approach produces measurable indicators of impacts stemming from floods, encompassing economic and other dimensions. By establishing connections between the frequency of modeled flood events and their consequences across a spectrum of potential future climate conditions, our methodology generates probabilistic risk assessments. These assessments not only account for future uncertainty but also yield comparable metrics, such as expected annual losses for each inundation event. These metrics furnish stakeholders with a dependable dataset to guide strategic planning and inform investments in mitigation. Importantly, the model's adaptability ensures its relevance across diverse coastal environments, even in instances where site-specific data for analysis may be limited.

Keywords: climate, coastal, surge, risk

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Authors: Yasir Ali Soomro

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Companies that demonstrate corporate social responsibilities (CSR) are more likely to withstand any downturn or crises because of the trust built with stakeholders. Many firms are utilizing CSR marketing to improve the interactions with their various stakeholders, mainly the consumers. Most previous research on CSR has focused on the impact of CSR on customer responses and behaviors toward a company. As online food ordering and grocery shopping remains inevitable. This study will investigate structural relationships among consumer positive emotions (CPE) and negative emotions (CNE), Corporate Reputation (CR), Customer Trust (CT), Brand Image (BI), and Brand attitude (BA) on behavioral outcomes such as Online purchase intention (OPI) and Word of mouth (WOM) in retail grocery and food restaurants setting. Hierarchy of Effects Model will be used as theoretical, conceptual framework. The model describes three stages of consumer behavior: (i) cognitive, (ii) affective, and (iii) conative. The study will apply a quantitative method to test the hypotheses; a self-developed questionnaire with non-probability sampling will be utilized to collect data from 500 consumers belonging to generation X, Y, and Z residing in KSA. The study will contribute by providing empirical evidence to support the link between CSR and customer affective and conative experiences in Saudi Arabia. The theoretical contribution of this study will be empirically tested comprehensive model where CPE, CNE, CR, CT, BI, and BA act as mediating variables between the perceived CSR & Online purchase intention (OPI) and Word of mouth (WOM). Further, the study will add more to how the emotional/ psychological process mediates in the CSR literature, especially in the Middle Eastern context. The proposed study will also explain the effect of perceived CSR marketing initiatives directly and indirectly on customer behavioral responses.

Keywords: corporate social responsibility, corporate reputation, consumer emotions, loyalty, online purchase intention, word-of-mouth, structural equation modeling

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Authors: Tomasz Komornicki

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The primary aim of the presentation is to try to model border traffic and, at the same time to explain on which economic variables the intensity of border traffic depended in the long term. For this purpose, long series of traffic data on the Polish borders were used. Models were estimated for three variants of explanatory variables: a) for total arrivals and departures (total movement of Poles and foreigners), b) for arrivals and departures of Poles, and c) for arrivals and departures of foreigners. Each of the defined explanatory variables in the models appeared as the logarithm of the natural number of persons. Data from 1994-2017 were used for modeling (for internal Schengen borders for the years 1994-2007). Information on the number of people arriving in and leaving Poland was collected for a total of 303 border crossings. On the basis of the analyses carried out, it was found that one of the main factors determining border traffic is generally differences in the level of economic development (GDP) and the condition of the economy (level of unemployment) and the degree of border permeability. Also statistically significant for border traffic are differences in the prices of goods (fuels, tobacco, and alcohol products) and services (mainly basic ones, e.g., hairdressing services). Such a relationship exists mainly on the eastern border (border traffic determined largely by differences in the prices of goods) and on the border with Germany (in the first analysed period, border traffic was determined mainly by the prices of goods, later - after Poland's accession to the EU and the Schengen area - also by the prices of services). The models also confirmed differences in the set of factors shaping the volume and structure of border traffic on the Polish borders resulting from general geopolitical conditions, with the year 2007 being an important caesura, after which the classical population mobility factors became visible. The results obtained were additionally related to changes in traffic that occurred as a result of the CPOVID-19 pandemic and as a result of the Russian aggression against Ukraine.

Keywords: border, modal structure, transport, Ukraine

Procedia PDF Downloads 100

Authors: Sharmin Akhter, M. Salahuddin, Sukalyan Kumar Kundu, Mohammad Fahim Kadir

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Relatively insoluble candidate drug like carbamazepine (CBZ) often exhibit incomplete or erratic absorption; and hence wide consideration is given to improve aqueous solubility of such compound. Solid dispersions were formulated with an aim of improving aqueous solubility, oral bioavailability and the rate of dissolution of Carbamazepine using different hydrophyllic polymer like Polyethylene Glycol (PEG) 6000, Polyethylene Glycol (PEG) 4000, kollidon 30, HPMC 6 cps, poloxamer 407 and povidone k 30. Solid dispersions were prepared with different drug to polymer weight ratio by the solvent evaporation method where methanol was used as solvent. Drug-polymer physical mixtures were also prepared to compare the rate of dissolution. Effects of different polymer were studied for solid dispersion formulation as well as physical mixtures. These formulations were characterized in the solid state by Fourier Transform Infrared (FTIR) spectroscopy and Scanning Electron Microscopy (SEM). Solid state characterization indicated CBZ was present as fine particles and entrapped in carrier matrix of PEG 6000 and PVP K30 solid dispersions. Fourier Transform Infrared (FTIR) spectroscopic studies showed the stability of CBZ and absence of well-defined drug-polymer interactions. In contrast to the very slow dissolution rate of pure CBZ, dispersions of drug in polymers considerably improved the dissolution rate. This can be attributed to increased wettability and dispersibility, as well as decreased crystallinity and increase in amorphous fraction of drug. Solid dispersion formulations containing PEG 6000 and Povidone K 30 showed maximum drug release within one hour at the ratio of 1:1:1. Even physical mixtures of CBZ prepared with both carriers also showed better dissolution profiles than those of pure CBZ. In conclusions, solid dispersions could be a promising delivery of CBZ with improved oral bioavailability and immediate release profiles.

Keywords: carbamazepine, FTIR, kollidon 30, HPMC 6 CPS, PEG 6000, PEG 4000, poloxamer 407, water solubility, povidone k 30, SEM, solid dispersion

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Authors: Gampel Alexander, Mazzuchi Thomas, Sarkani Shahram

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The cybersecurity landscape is constantly evolving, and organizations must adapt to the changing threat environment to protect their assets. The implementation of the NIST Risk Management Framework (RMF) has become critical in ensuring the security and safety of industrial control and automation systems. However, cybersecurity professionals are facing challenges in implementing RMF, leading to systems operating without authorization and being non-compliant with regulations. The current approach to RMF implementation based on business practices is limited and insufficient, leaving organizations vulnerable to cyberattacks resulting in the loss of personal consumer data and critical infrastructure details. To address these challenges, this research proposes a Model-Based Systems Engineering (MBSE) approach to implementing cybersecurity controls and assessing risk through the RMF process. The study emphasizes the need to shift to a modeling approach, which can streamline the RMF process and eliminate bloated structures that make it difficult to receive an Authorization-To-Operate (ATO). The study focuses on the practical application of MBSE in industrial control and automation systems to improve the security and safety of operations. It is concluded that MBSE can be used to solve the implementation challenges of the NIST RMF process and improve the security of industrial control and automation systems. The research suggests that MBSE provides a more effective and efficient method for implementing cybersecurity controls and assessing risk through the RMF process. The future work for this research involves exploring the broader applicability of MBSE in different industries and domains. The study suggests that the MBSE approach can be applied to other domains beyond industrial control and automation systems.

Keywords: authorization-to-operate (ATO), industrial control systems (ICS), model-based system’s engineering (MBSE), risk management framework (RMF)

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Authors: Molla Tadesse Lakew

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This study was intended to identify the factors influencing the use of mobile phones in vegetable marketing in Fogera district. The use of mobile phones in vegetable marketing and factors influencing mobile phone use were specific objectives of the study. Three kebeles from the Fogera district were selected purposively based on their vegetable production potential. A simple random sampling technique (lottery method) was used to select 153 vegetable producer farmers. Interview schedule and key informants interviews were used to collect primary data. For analyzing the data, descriptive statistics like frequency and percentage, two independent t-tests, and chi-square were used. Furthermore, econometric analysis (binary logistic model) was used to assess the factors influencing mobile phone use for vegetable market information. Contingency coefficient and variance inflation factor were used to check multicollinearity problems between the independent variables. Of 153 respondents, 82 (61.72%) were mobile phone users, while 71 (38.28 %) were mobile phone nonusers. Moreover, the main use of mobile phones in vegetable marketing includes communicating at a distance to save time and minimizing transport costs, getting vegetable marketing price information, identifying markets and buyers to sell the vegetable, deciding when to sell the vegetable, negotiating with buyers for better vegetable prices and for searching of the fast market to avoid from losing of product through perishing. The model result indicated that the level of education, size of land, income, access to credit, and age were significant variables affecting the use of mobile phones in vegetable marketing. It could be recommended to encourage adult education or give training for farmers on how to operate mobile phones and create awareness for the elderly rural farmers as they are able to use the mobile phone for their vegetable marketing. Moreover, farmers should be aware that mobile phones are very important for those who own very small land to get maximum returns from their production. Lastly, providing access to credit and improving and diversifying income sources for the farmers to have mobile phones were recommended to improve the livelihood of farmers.

Keywords: mobile phone, farmers, vegetable marketing, Fogera District

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Authors: Cristian Soitu, Alexander Feuerborn, Cyril Deroy, Alfonso Castrejon-Pita, Peter R. Cook, Edmond J. Walsh

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Microfluidics now stands as an academically mature technology after a quarter of a century research activities have delivered a vast array of proof of concepts for many biological workflows. However, translation to industry remains poor, with only a handful of notable exceptions – e.g. digital PCR, DNA sequencing – mainly because of biocompatibility issues, limited range of readouts supported or complex operation required. This technology exploits the domination of interfacial forces over gravitational ones at the microscale, replacing solid walls with fluid ones as building blocks for cell micro-environments. By employing only materials used by biologists for decades, the system is shown to be biocompatible, and easy to manufacture and operate. The method consists in displacing a continuous fluid layer into a pattern of isolated chambers overlaid with an immiscible liquid to prevent evaporation. The resulting fluid arrangements can be arrays of micro-chambers with rectangular footprint, which use the maximum surface area available, or structures with irregular patterns. Pliant, self-healing fluid walls confine volumes as small as 1 nl. Such fluidic structures can be reconfigured during the assays, giving the platform an unprecedented level of flexibility. Common workflows in cell biology are demonstrated – e.g. cell growth and retrieval, cloning, cryopreservation, fixation and immunolabeling, CRISPR-Cas9 gene editing, and proof-of-concept drug tests. This fluid-shaping technology is shown to have potential for high-throughput cell- and organism-based assays. The ability to make and reconfigure on-demand microfluidic circuits on standard Petri dishes should find many applications in biology, and yield more relevant phenotypic and genotypic responses when compared to standard microfluidic assays.

Keywords: fluid walls, micro-chambers, reconfigurable, freestyle

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Authors: Rohini Hariharan, Yazhini R, Bhamidipati Naga Shrikarti

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In the realm of cricket, particularly within the context of the Indian Premier League (IPL), the ability to predict team scores accurately holds significant importance for both cricket enthusiasts and stakeholders alike. This paper presents a comprehensive study on IPL score prediction utilizing various machine learning algorithms, including Support Vector Machines (SVM), XGBoost, Multiple Regression, Linear Regression, K-nearest neighbors (KNN), and Random Forest. Through meticulous data preprocessing, feature engineering, and model selection, we aimed to develop a robust predictive framework capable of forecasting team scores with high precision. Our experimentation involved the analysis of historical IPL match data encompassing diverse match and player statistics. Leveraging this data, we employed state-of-the-art machine learning techniques to train and evaluate the performance of each model. Notably, Multiple Regression emerged as the top-performing algorithm, achieving an impressive accuracy of 77.19% and a precision of 54.05% (within a threshold of +/- 10 runs). This research contributes to the advancement of sports analytics by demonstrating the efficacy of machine learning in predicting IPL team scores. The findings underscore the potential of advanced predictive modeling techniques to provide valuable insights for cricket enthusiasts, team management, and betting agencies. Additionally, this study serves as a benchmark for future research endeavors aimed at enhancing the accuracy and interpretability of IPL score prediction models.

Keywords: indian premier league (IPL), cricket, score prediction, machine learning, support vector machines (SVM), xgboost, multiple regression, linear regression, k-nearest neighbors (KNN), random forest, sports analytics

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Authors: Reza Eslami-Farsani, Hamed Khosravi, Saba Fayazzadeh

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Lightweight and efficient structures have the aim to enhance the efficiency of the components in various industries. Toward this end, composites are one of the most widely used materials because of durability, high strength and modulus, and low weight. One type of the advanced composites is grid-stiffened composite (GSC) structures, which have been extensively considered in aerospace, automotive, and aircraft industries. They are one of the top candidates for replacing some of the traditional components, which are used here. Although there are a good number of published surveys on the design aspects and fabrication of GSC structures, little systematic work has been reported on their material modification to improve their properties, to our knowledge. Matrix modification using nanoparticles is an effective method to enhance the flexural properties of the fibrous composites. In the present study, a silane-coupling agent (3-glycidoxypropyltrimethoxysilane/3-GPTS) was introduced onto the silica (SiO2) nanoparticle surface and its effects on the three-point flexural response of isogrid E-glass/epoxy composites were assessed. Based on the fourier transform infrared spectrometer (FTIR) spectra, it was inferred that the 3-GPTS coupling agent was successfully grafted onto the surface of SiO2 nanoparticles after modification. Flexural test revealed an improvement of 16%, 14%, and 36% in stiffness, maximum load and energy absorption of the isogrid specimen filled with 3 wt.% 3-GPTS/SiO2 compared to the neat one. It would be worth mentioning that in these structures, considerable energy absorption was observed after the primary failure related to the load peak. In addition, 3-GPTMS functionalization had a positive effect on the flexural behavior of the multiscale isogrid composites. In conclusion, this study suggests that the addition of modified silica nanoparticles is a promising method to improve the flexural properties of the grid-stiffened fibrous composite structures.

Keywords: isogrid-stiffened composite panels, silica nanoparticles, surface modification, flexural properties

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Authors: D. Sigirli

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The Receiver Operating Characteristic (ROC) curve is a commonly used statistical tool for evaluating the diagnostic performance of screening and diagnostic test with continuous or ordinal scale results which aims to predict the presence or absence probability of a condition, usually a disease. When the test results were measured as numeric values, sensitivity and specificity can be computed across all possible threshold values which discriminate the subjects as diseased and non-diseased. There are infinite numbers of possible decision thresholds along the continuum of the test results. The ROC curve presents the trade-off between sensitivity and the 1-specificity as the threshold changes. The empirical ROC curve which is a non-parametric estimator of the ROC curve is robust and it represents data accurately. However, especially for small sample sizes, it has a problem of variability and as it is a step function there can be different false positive rates for a true positive rate value and vice versa. Besides, the estimated ROC curve being in a jagged form, since the true ROC curve is a smooth curve, it underestimates the true ROC curve. Since the true ROC curve is assumed to be smooth, several smoothing methods have been explored to smooth a ROC curve. These include using kernel estimates, using log-concave densities, to fit parameters for the specified density function to the data with the maximum-likelihood fitting of univariate distributions or to create a probability distribution by fitting the specified distribution to the data nd using smooth versions of the empirical distribution functions. In the present paper, we aimed to propose a smooth ROC curve estimation based on the boundary corrected kernel function and to compare the performances of ROC curve smoothing methods for the diagnostic test results coming from different distributions in different sample sizes. We performed simulation study to compare the performances of different methods for different scenarios with 1000 repetitions. It is seen that the performance of the proposed method was typically better than that of the empirical ROC curve and only slightly worse compared to the binormal model when in fact the underlying samples were generated from the normal distribution.

Keywords: empirical estimator, kernel function, smoothing, receiver operating characteristic curve

Procedia PDF Downloads 139

Authors: Jeet Shende, Leonid Shpanin, Misko Abramiuk, Mattew Goodwin, Nicholas Pickett

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Energy harvesting on board the Unmanned Ariel Vehicle (UAV) is one of the most rapidly growing emerging technologies and consists of the collection of small amounts of energy, for different applications, from unconventional sources that are incidental to the operation of the parent system or device. Different energy harvesting techniques have already been investigated in the multirotor drones, where the energy collected comes from the systems surrounding ambient environment and typically involves the conversion of solar, kinetic, or thermal energies into electrical energy. The energy harvesting from the vibrated propeller using the piezoelectric components inside the propeller has also been proven to be feasible. However, the impact on the UAV flight performance using this technology has not been investigated. In this contribution the impact on the multirotor drone operation has been investigated at different flight control configurations which support the efficient performance of the propeller vibration energy harvesting. The industrially made MANTIS X8-PRO octocopter frame kit was used to explore the octocopter operation which was modelled using SolidWorks 3D CAD package for simulation studies. The octocopter flight control strategy is developed through integration of the SolidWorks 3D CAD software and MATLAB/Simulink simulation environment for evaluation of the octocopter behaviour under different simulated flight modes and octocopter geometries. Analysis of the two modelled octocopter geometries and their flight performance is presented via graphical representation of simulated parameters. The possibility of not using the landing gear in octocopter geometry is demonstrated. The conducted study evaluates the octocopter’s flight control technique and its impact on the energy harvesting mechanism developed on board the octocopter. Finite Element Analysis (FEA) simulation results of the modelled octocopter in operation are presented exploring the performance of the octocopter flight control and structural configurations. Applications of both octocopter structures and their flight control strategy are discussed.

Keywords: energy harvesting, flight control modelling, object modeling, unmanned aerial vehicle

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Authors: Akm Shahidullah

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This paper assessed the medicinal plants production and related entrepreneurial and management aspects with a focus to understand the present medicinal plants-based supply chain of Bangladesh. It delineated the overall supply chain and the extent of benefit that the plant-producingagrientrepreneursderive out of the existing system of the chain. The key objective was to put forward innovative supply chain strategiesthatcan leverage the benefit of the rural farmer-entrepreneur of medicinal plants. A field-based investigation was carried out in the Natore district of northwest Bangladesh, where a total of 225 farmers and households from eight villages were engaged in the production of medicinal plant species. The research had a survey with the agrientrepreneurs of two of those villages and focus group discussions at a union level to gather information about the price, buyers, seasonality, and overall supply infrastructure and trading mechanisms of the plant products. The research also gathered explanations on the overall supply chain system of the plants and plant-based processed products through key informant interviews with the local and regional selling agents, stockists, wholesalers, and secondary processors. The findings revealed that, in the existing supply chain system, the primary and wholesale secondary markets were mostly dominated by middlemen who cause market distortions and inflated prices due to a lack of coordination between the primary producers and secondary processors. The discoordination and inefficiencies in the supply chain system could be offset by the producer-processor relationship integration that could result in a multitude of benefits to both the parties in terms of price, quality, lead time, and overall control of the supply chain. Therefore, to ensure the growth of medicinal plants production, the industry users, secondary processors, and policy stakeholders should ensure that the primary producers get the fair share of the benefit; the producer-processor relationship integration in the supply chain offers to ensure that fairness with maximum producer surplus.

Keywords: medicinal-plants, agrientrepreneur, supply chain, relationship integration, Bangladesh

Procedia PDF Downloads 82

Authors: M. Ntšolo, D. Kalumba, N. Lefu, G. Letlatsa

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Rock mass damage due to shear tectonic activity has been investigated largely in geoscience where fluid transport is of major interest. However, little has been studied on the effect of shear zones on rock mass behavior and its impact on stability of rock slopes. At Letšeng Diamonds open pit mine in Lesotho, the shear zone composed of sheared kimberlite material, calcite and altered basalt is forming part of the haul ramp into the main pit cut 3. The alarming rate at which the shear zone is deteriorating has triggered concerns about both local and global stability of pit the walls. This study presents the numerical modelling of the open pit slope affected by shear zone at Letšeng Diamond Mine (LDM). Analysis of the slope involved development of the slope model by using a two-dimensional finite element code RS2. Interfaces between shear zone and host rock were represented by special joint elements incorporated in the finite element code. The analysis of structural geological mapping data provided a good platform to understand the joint network. Major joints including shear zone were incorporated into the model for simulation. This approach proved successful by demonstrating that continuum modelling can be used to evaluate evolution of stresses, strain, plastic yielding and failure mechanisms that are consistent with field observations. Structural control due to geological shear zone structure proved to be important in its location, size and orientation. Furthermore, the model analyzed slope deformation and sliding possibility along shear zone interfaces. This type of approach can predict shear zone deformation and failure mechanism, hence mitigation strategies can be deployed for safety of human lives and property within mine pits.

Keywords: numerical modeling, open pit mine, shear zone, slope stability

Procedia PDF Downloads 285

Authors: Virginia Martin Torrejon, Song Hang

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Gelatine foams are widely explored materials due to their biodegradability, biocompatibility, and availability. They exhibit outstanding properties and are currently subject to increasing scientific research due to their potential use in different applications, such as biocompatible cellular materials for biomedical products or biofoams as an alternative to fossil-fuel-derived packaging. Gelatine is a highly surface-active polymer, and its concentrated solutions usually do not require surfactants to achieve low surface tension. Still, anionic surfactants like sodium dodecyl sulfate (SDS) strongly interact with gelatine, impacting its viscosity and rheological properties and, in turn, their foaming behaviour. Foaming behaviour is a key parameter for cellular solids produced by mechanical foaming as it has a significant effect on the processing and properties of cellular materials. Foamability mainly impacts the density and the mechanical properties of the foams, while foam stability is crucial to achieving foams with low shrinkage and desirable pore morphology. This work aimed to investigate the influence of SDS on the foaming behaviour of concentrated gelatine foams by using a dynamic foam analyser. The study of maximum foam height created, foam formation behaviour, drainage behaviour, and foam structure with regard to bubble size and distribution were carried out in 10 wt% gelatine solutions prepared at different SDS/gelatine concentration ratios. Comparative rheological and viscometry measurements provided a good correlation with the data from the dynamic foam analyser measurements. SDS incorporation at optimum dosages and gelatine gelation led to highly stable foams at high expansion ratios. The viscosity increase of the hydrogel solution at SDS content increased was a key parameter for foam stabilization. In addition, the impact of SDS content on gelling time and gel strength also considerably impacted the foams' stability and pore structure.

Keywords: dynamic foam analyser, gelatine foams stability and foamability, gelatine-surfactant foams, gelatine-SDS rheology, gelatine-SDS viscosity

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Authors: Juan José Mesas, Luis Sainz

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The motivation for the development of this paper lies in the need for energy networks to reduce losses, improve performance, optimize their operation and try to benefit from the interconnection capacity with other networks enabled for other energy carriers. These interconnections generate interdependencies between some energy networks and others, which requires suitable models and methods for their analysis. Traditionally, the modeling and study of energy networks have been carried out independently for each energy carrier. Thus, there are well-established models and methods for the steady-state analysis of electrical networks, gas networks, and thermal networks separately. What is intended is to extend and combine them adequately to be able to face in an integrated way the steady-state analysis of networks with multiple energy carriers. Firstly, the added value of multi-energy networks, their operation, and the basic principles that characterize them are explained. In addition, two current aspects of great relevance are exposed: the storage technologies and the coupling elements used to interconnect one energy network with another. Secondly, the characteristic equations of the different energy networks necessary to carry out the steady-state analysis are detailed. The electrical network, the natural gas network, and the thermal network of heat and cold are considered in this paper. After the presentation of the equations, a particular case of the steady-state analysis of a specific multi-energy network is studied. This network is represented graphically, the interconnections between the different energy carriers are described, their technical data are exposed and the equations that have previously been presented theoretically are formulated and developed. Finally, the two iterative numerical resolution methods considered in this paper are presented, as well as the resolution procedure and the results obtained. The pros and cons of the application of both methods are explained. It is verified that the results obtained for the electrical network (voltages in modulus and angle), the natural gas network (pressures), and the thermal network (mass flows and temperatures) are correct since they comply with the distribution, operation, consumption and technical characteristics of the multi-energy network under study.

Keywords: coupling elements, energy carriers, multi-energy networks, steady-state analysis

Procedia PDF Downloads 63

Authors: G. O. Avwiri, E. O. Agbalagba, C. P. Ononugbo

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Activity concentrations of natural radionuclides (226Ra, 232Th and 40K) in the soil, sediment and water of oil producing communities in Delta and Rivers States were determined using γ-ray spectrometry. The mean soil/sediment activity concentration of 226Ra, 232Th and 40K in onshore west in Delta state is 40.2±5.1Bqkg-1, 29.9±4.2Bqkg-1 and 361.5±20.0Bqkg-1 respectively, the corresponding values obtained in onshore east1 of Rivers state is 20.9±2.8Bqkg-1, 19.4±2.5Bqkg-1and 260.0±14.1Bqkg-1 respectively. While the mean activity concentration of 226Ra, 232Th and 40K in onshore east2 of Rivers state is 29.3±3.5Bqkg-1, 21.6±2.6Bqkg-1 and 262.1±14.6Bqkg-1 respectively. These values obtained show enhanced NORMs but are well within the world range. All the radiation hazard indices examined in soil have mean values lower than their maximum permissible limits. In drinking water, the obtained average values of226Ra, 228Ra and 40K is 8.4±0.9, 7.3±0.7 and 29.9±2.2Bql-1 respectively for well water, 4.5±0.6, 5.1±0.4 and 20.9±2.0Bql-1 respectively for borehole water and 11.3±1.2, 8.5±0.7 and 32.4±3.7Bql-1 respectively for river water in onshore west. For onshore east1, average activity concentration of 226Ra, 228Ra and 40K is 8.3±1.0, 8.6±1.1 and 39.6±3.3Bql-1 respectively for well water, 3.8±0.8, 4.9±0.6 and 35.7±4.1Bql-1 respectively for borehole water and 5.5±0.8, 5.4±0.7 and 36.9±3.8Bql-1 respectively for river water. While in onshore east2 average value of 226Ra, 228Ra and 40K is 10.1±1.1, 8.3±1.0 and 50.0±3.9Bql-1 respectively for well water, 4.7±0.9, 4.0±0.4 and 28.8±3.0Bql-1 respectively for borehole water and 7.7±0.9, 6.1±0.8 and 27.1±2.9Bql-1 respectively for river water and the average activity concentrations in the produced water226Ra, 228Ra and 40K is 5.182.14Bql-1, 6.042.48Bql-1 and 48.7813.67Bql-1 respectively. These values obtained are well above world average values of 1.0, 0.1 and 10Bql-1 for 226Ra, 228Ra and 40K respectively, those of the control site values and most reported values around the world. Though the hazard indices (Raeq, Hex, Hin) examined in water is still within the tolerable level, the committed effective dose estimated are above ICPR 0.1 mSvy-1 permissible limits. The overall results show that soil and sediment in the area are safe radiologically, but the result indicates some level of water pollution in the studied area.

Keywords: radioactivity, soil, sediment and water, Niger Delta, gamma detector

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Authors: Adel A. Ghobbar

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The airline industry is continuously challenging how to safely increase the service life of the aircraft with limited maintenance budgets. Operators are looking for the most qualified maintenance providers of aircraft components, offering the finest customer service. Component owner and maintenance provider is offering an Abacus agreement (Aircraft Component Leasing) to increase the efficiency and productivity of the customer service. To increase the customer service, the current focus on No Fault Found (NFF) units must change into the focus on Early Failure (EF) units. Since the effect of EF units has a significant impact on customer satisfaction, this needs to increase the reliability of EF units at minimal cost, which leads to the goal of this paper. By identifying the reliability of early failure (EF) units with regards to No Fault Found (NFF) units, in particular, the root cause analysis with an integrated cost analysis of EF units with the use of a failure mode analysis tool and a cost model, there will be a set of EF maintenance improvements. The data used for the investigation of the EF units will be obtained from the Pentagon system, an Enterprise Resource Planning (ERP) system used by Fokker Services. The Pentagon system monitors components, which needs to be repaired from Fokker aircraft owners, Abacus exchange pool, and commercial customers. The data will be selected on several criteria’s: time span, failure rate, and cost driver. When the selected data has been acquired, the failure mode and root cause analysis of EF units are initiated. The failure analysis approach tool was implemented, resulting in the proposed failure solution of EF. This will lead to specific EF maintenance improvements, which can be set-up to decrease the EF units and, as a result of this, increasing the reliability. The investigated EFs, between the time period over ten years, showed to have a significant reliability impact of 32% on the total of 23339 unscheduled failures. Since the EFs encloses almost one-third of the entire population.

Keywords: supportability, no fault found, FMEA, early failure, availability, operational reliability, predictive model

Procedia PDF Downloads 108

Authors: Raheleh Farzanmanesh, Christopher J. Weston

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Mangroves are forest ecosystems located in the inter-tidal regions of tropical and subtropical coastlines that provide many valuable economic and ecological benefits for millions of people, such as preventing coastal erosion, providing breeding, and feeding grounds, improving water quality, and supporting the well-being of local communities. In addition, mangroves capture and store high amounts of carbon in biomass and soils that play an important role in combating climate change. The decline in mangrove area has prompted government and private sector interest in mangrove conservation and restoration projects to achieve multiple Sustainable Development Goals, from reducing poverty to improving life on land. Mangrove aboveground biomass plays an essential role in the global carbon cycle, climate change mitigation and adaptation by reducing CO2 emissions. However, little information is available about the effectiveness of mangrove sustainable management on mangrove change area and aboveground biomass (AGB). Here, we proposed a method for mapping, modeling, and assessing mangrove area and AGB in two Global Environment Facility (GEF) blue forests projects based on Sentinel-2 Level 1C imagery during their conservation lifetime. The SVR regression model was used to estimate AGB in Tahiry Honko project in Madagascar and the Abu Dhabi Blue Carbon Demonstration Project (Abu Dhabi Emirates. The results showed that mangrove forests and AGB declined in the Tahiry Honko project, while in the Abu Dhabi project increased after the conservation initiative was established. The results provide important information on the impact of mangrove conservation activities and contribute to the development of remote sensing applications for mapping and assessing mangrove forests in blue carbon initiatives.

Keywords: blue carbon, mangrove forest, REDD+, aboveground biomass, Sentinel-2

Procedia PDF Downloads 55

Authors: Ruichong Zhang, Fadi Sawaged, Lotfi Gargab

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This paper introduces a wave-based approach for system identification of high-rise building structures with a pair of seismic recordings, which can be used to evaluate structural integrity and detect damage in post-earthquake structural condition assessment. The fundamental of the approach is based on wave features of generalized impulse and frequency response functions (GIRF and GFRF), i.e., wave responses at one structural location to an impulsive motion at another reference location in time and frequency domains respectively. With a pair of seismic recordings at the two locations, GFRF is obtainable as Fourier spectral ratio of the two recordings, and GIRF is then found with the inverse Fourier transformation of GFRF. With an appropriate continuous model for the structure, a closed-form solution of GFRF, and subsequent GIRF, can also be found in terms of wave transmission and reflection coefficients, which are related to structural physical properties above the impulse location. Matching the two sets of GFRF and/or GIRF from recordings and the model helps identify structural parameters such as wave velocity or shear modulus. For illustration, this study examines ten-story Millikan Library in Pasadena, California with recordings of Yorba Linda earthquake of September 3, 2002. The building is modelled as piecewise continuous layers, with which GFRF is derived as function of such building parameters as impedance, cross-sectional area, and damping. GIRF can then be found in closed form for some special cases and numerically in general. Not only does this study reveal the influential factors of building parameters in wave features of GIRF and GRFR, it also shows some system-identification results, which are consistent with other vibration- and wave-based results. Finally, this paper discusses the effectiveness of the proposed model in system identification.

Keywords: wave-based approach, seismic responses of buildings, wave propagation in structures, construction

Procedia PDF Downloads 220

Authors: Sanchita B. Sarma, M. P. Nath

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Adequate analgesia following caesarean section decreases morbidity, hastens ambulation, improves patient outcome and facilitates care of the newborn. Intrathecal magnesium, an NMDA antagonist, has been shown to prolong analgesia without significant side effects in healthy parturients. The aim of this study was to evaluate the onset and duration of sensory and motor block, hemodynamic effect, postoperative analgesia, and adverse effects of magnesium or fentanyl given intrathecally with hyperbaric 0.5% bupivacaine in patients with mild preeclampsia undergoing caesarean section. Sixty women with mild preeclampsia undergoing elective caesarean section were included in a prospective, double blind, controlled trial. Patients were randomly assigned to receive spinal anesthesia with 2 mL 0.5% hyperbaric bupivacaine with 12.5 µg fentanyl (group F) or 0.1 ml of 50% magnesium sulphate (50 mg) (group M) with 0.15ml preservative free distilled water. Onset, duration and recovery of sensory and motor block, time to maximum sensory block, duration of spinal anaesthesia and postoperative analgesic requirements were studied. Statistical comparison was carried out using the Chi-square or Fisher’s exact tests and Independent Student’s t-test where appropriate. The onset of both sensory and motor block was slower in the magnesium group. The duration of spinal anaesthesia (246 vs. 284) and motor block (186.3 vs. 210) were significantly longer in the magnesium group. Total analgesic top up requirement was less in group M. Hemodynamic parameters were similar in both the groups. Intrathecal magnesium caused minimal side effects. Since Fentanyl and other opioid congeners are not available throughout the country easily, magnesium with its easy availability and less side effect profile can be a cost effective alternative to fentanyl in managing pregnancy induced hypertension (PIH) patients given along with Bupivacaine intrathecally in caesarean section.

Keywords: analgesia, magnesium, pre eclampsia, spinal anaesthesia

Procedia PDF Downloads 310

Authors: Alaa Hamed Salama, Rehab Nabil Shamma

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Introduction: Polymeric micelles that can deliver drug to intended sites of the eye have attracted much scientific attention recently. The aim of this study was to review the aqueous-based formulation of drug-loaded polymeric micelles that hold significant promise for ophthalmic drug delivery. This study investigated the synergistic performance of mixed polymeric micelles made of linear and branched poly (ethylene oxide)-poly (propylene oxide) for the more effective encapsulation of Lornoxicam (LX) as a hydrophobic model drug. Methods: The co-micellization process of 10% binary systems combining different weight ratios of the highly hydrophilic poloxamers; Synperonic® PE/P84, and Synperonic® PE/F127 and the hydrophobic poloxamine counterpart (Tetronic® T701) was investigated by means of photon correlation spectroscopy and cloud point. The drug-loaded micelles were tested for their solubilizing capacity towards LX. Results: Results showed a sharp solubility increase from 0.46 mg/ml up to more than 4.34 mg/ml, representing about 136-fold increase. Optimized formulation was selected to achieve maximum drug solubilizing power and clarity with lowest possible particle size. The optimized formulation was characterized by 1HNMR analysis which revealed complete encapsulation of the drug within the micelles. Further investigations by histopathological and confocal laser studies revealed the non-irritant nature and good corneal penetrating power of the proposed nano-formulation. Conclusion: LX-loaded polymeric nanomicellar formulation was fabricated allowing easy application of the drug in the form of clear eye drops that do not cause blurred vision or discomfort, thus achieving high patient compliance.

Keywords: confocal laser scanning microscopy, Histopathological studies, Lornoxicam, micellar solubilization

Procedia PDF Downloads 439

Authors: Titus A. Beu

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Many modern gene-delivery protocols rely on condensed complexes of DNA with polycations to introduce the genetic payload into cells by endocytosis. In particular, polyethyleneimine (PEI) stands out by a high buffering capacity (enabling the efficient condensation of DNA) and relatively simple fabrication. Realistic computational studies can offer essential insights into the formation process of DNA-PEI polyplexes, providing hints on efficient designs and engineering routes. We present comprehensive computational investigations of solvated PEI and DNA-PEI polyplexes involving calculations at three levels: ab initio, all-atom (AA), and coarse-grained (CG) molecular mechanics. In the first stage, we developed a rigorous AA CHARMM (Chemistry at Harvard Macromolecular Mechanics) force field (FF) for PEI on the basis of accurate ab initio calculations on protonated model pentamers. We validated this atomistic FF by matching the results of extensive molecular dynamics (MD) simulations of structural and dynamical properties of PEI with experimental data. In a second stage, we developed a CG MARTINI FF for PEI by Boltzmann inversion techniques from bead-based probability distributions obtained from AA simulations and ensuring an optimal match between the AA and CG structural and dynamical properties. In a third stage, we combined the developed CG FF for PEI with the standard MARTINI FF for DNA and performed comprehensive CG simulations of DNA-PEI complex formation and condensation. Various technical aspects which are crucial for the realistic modeling of DNA-PEI polyplexes, such as options of treating electrostatics and the relevance of polarizable water models, are discussed in detail. Massive CG simulations (with up to 500 000 beads) shed light on the mechanism and provide time scales for DNA polyplex formation independence of PEI chain size and protonation pattern. The DNA-PEI condensation mechanism is shown to primarily rely on the formation of DNA bundles, rather than by changes of the DNA-strand curvature. The gained insights are expected to be of significant help for designing effective gene-delivery applications.

Keywords: DNA condensation, gene-delivery, polyethylene-imine, molecular dynamics.

Procedia PDF Downloads 106