Search results for: permanent magnet synchronous linear motor
1004 Evaluation of Newly Synthesized Steroid Derivatives Using In silico Molecular Descriptors and Chemometric Techniques
Authors: Milica Ž. Karadžić, Lidija R. Jevrić, Sanja Podunavac-Kuzmanović, Strahinja Z. Kovačević, Anamarija I. Mandić, Katarina Penov-Gaši, Andrea R. Nikolić, Aleksandar M. Oklješa
Abstract:
This study considered selection of the in silico molecular descriptors and the models for newly synthesized steroid derivatives description and their characterization using chemometric techniques. Multiple linear regression (MLR) models were established and gave the best molecular descriptors for quantitative structure-retention relationship (QSRR) modeling of the retention of the investigated molecules. MLR models were without multicollinearity among the selected molecular descriptors according to the variance inflation factor (VIF) values. Used molecular descriptors were ranked using generalized pair correlation method (GPCM). In this method, the significant difference between independent variables can be noticed regardless almost equal correlation between dependent variable. Generated MLR models were statistically and cross-validated and the best models were kept. Models were ranked using sum of ranking differences (SRD) method. According to this method, the most consistent QSRR model can be found and similarity or dissimilarity between the models could be noticed. In this study, SRD was performed using average values of experimentally observed data as a golden standard. Chemometric analysis was conducted in order to characterize newly synthesized steroid derivatives for further investigation regarding their potential biological activity and further synthesis. This article is based upon work from COST Action (CM1105), supported by COST (European Cooperation in Science and Technology).Keywords: generalized pair correlation method, molecular descriptors, regression analysis, steroids, sum of ranking differences
Procedia PDF Downloads 3481003 Strategies for Synchronizing Chocolate Conching Data Using Dynamic Time Warping
Authors: Fernanda A. P. Peres, Thiago N. Peres, Flavio S. Fogliatto, Michel J. Anzanello
Abstract:
Batch processes are widely used in food industry and have an important role in the production of high added value products, such as chocolate. Process performance is usually described by variables that are monitored as the batch progresses. Data arising from these processes are likely to display a strong correlation-autocorrelation structure, and are usually monitored using control charts based on multiway principal components analysis (MPCA). Process control of a new batch is carried out comparing the trajectories of its relevant process variables with those in a reference set of batches that yielded products within specifications; it is clear that proper determination of the reference set is key for the success of a correct signalization of non-conforming batches in such quality control schemes. In chocolate manufacturing, misclassifications of non-conforming batches in the conching phase may lead to significant financial losses. In such context, the accuracy of process control grows in relevance. In addition to that, the main assumption in MPCA-based monitoring strategies is that all batches are synchronized in duration, both the new batch being monitored and those in the reference set. Such assumption is often not satisfied in chocolate manufacturing process. As a consequence, traditional techniques as MPCA-based charts are not suitable for process control and monitoring. To address that issue, the objective of this work is to compare the performance of three dynamic time warping (DTW) methods in the alignment and synchronization of chocolate conching process variables’ trajectories, aimed at properly determining the reference distribution for multivariate statistical process control. The power of classification of batches in two categories (conforming and non-conforming) was evaluated using the k-nearest neighbor (KNN) algorithm. Real data from a milk chocolate conching process was collected and the following variables were monitored over time: frequency of soybean lecithin dosage, rotation speed of the shovels, current of the main motor of the conche, and chocolate temperature. A set of 62 batches with durations between 495 and 1,170 minutes was considered; 53% of the batches were known to be conforming based on lab test results and experts’ evaluations. Results showed that all three DTW methods tested were able to align and synchronize the conching dataset. However, synchronized datasets obtained from these methods performed differently when inputted in the KNN classification algorithm. Kassidas, MacGregor and Taylor’s (named KMT) method was deemed the best DTW method for aligning and synchronizing a milk chocolate conching dataset, presenting 93.7% accuracy, 97.2% sensitivity and 90.3% specificity in batch classification, being considered the best option to determine the reference set for the milk chocolate dataset. Such method was recommended due to the lowest number of iterations required to achieve convergence and highest average accuracy in the testing portion using the KNN classification technique.Keywords: batch process monitoring, chocolate conching, dynamic time warping, reference set distribution, variable duration
Procedia PDF Downloads 1681002 MRI R2* of Liver in an Animal Model
Authors: Chiung-Yun Chang, Po-Chou Chen, Jiun-Shiang Tzeng, Ka-Wai Mac, Chia-Chi Hsiao, Jo-Chi Jao
Abstract:
This study aimed to measure R2* relaxation rates in the liver of New Zealand White (NZW) rabbits. R2* relaxation rate has been widely used in various hepatic diseases for iron overload by quantifying iron contents in liver. R2* relaxation rate is defined as the reciprocal of T2* relaxation time and mainly depends on the composition of tissue. Different tissues would have different R2* relaxation rates. The signal intensity decay in Magnetic resonance imaging (MRI) may be characterized by R2* relaxation rates. In this study, a 1.5T GE Signa HDxt whole body MR scanner equipped with an 8-channel high resolution knee coil was used to observe R2* values in NZW rabbit’s liver and muscle. Eight healthy NZW rabbits weighted 2 ~ 2.5 kg were recruited. After anesthesia using Zoletil 50 and Rompun 2% mixture, the abdomen of rabbit was landmarked at the center of knee coil to perform 3-plane localizer scan using fast spoiled gradient echo (FSPGR) pulse sequence. Afterward, multi-planar fast gradient echo (MFGR) scans were performed with 8 various echo times (TEs) (2/4/6/8/10/12/14/16 ms) to acquire images for R2* calculations. Regions of interest (ROIs) at liver and muscle were measured using Advantage workstation. Finally, the R2* was obtained by a linear regression of ln(SI) on TE. The results showed that the longer the echo time, the smaller the signal intensity. The R2* values of liver and muscle were 44.8 10.9 s-1 and 37.4 9.5 s-1, respectively. It implies that the iron concentration of liver is higher than that of muscle. In conclusion, R2* is correlated with iron contents in tissue. The correlations between R2* and iron content in NZW rabbit might be valuable for further exploration.Keywords: liver, magnetic resonance imaging, muscle, R2* relaxation rate
Procedia PDF Downloads 4361001 The Adaptation and Evaluation of a Psychoeducational Program for Patients with Depression in General Practices in Germany
Authors: Feyza Gökce, Jochen Gensichen, Antonius Schneider, Karolina de Valerio, Gabriele Pitschel-Walz
Abstract:
People with depressive symptoms often first consult a General Practitioner (GP) before making use of other treatment options. The present study shows the adaptation and evaluation of a psychoeducational program for patients with depressive symptoms that are treated by GPs in Bavaria, Germany. The adaptation of an existing psychoeducational program, that is used in inpatient psychiatric settings, was performed in exchange with experts (psychotherapists, general practitioners, and a patient representative). As a result, a program consisting of 4 psychoeducational sessions was developed, which is carried out in individual settings in GP practices by the practitioners themselves. This program will be compared to treatment as usual that patients with depression receive by GPs. Data is collected at 3 measurement points (baseline, 3-months-follow-up, 6-months-follow-up) using different questionnaires (BDI-II, D-Lit-R German, FERUS, PAM13-D, PHQ-9, GAD-7, PHQ-15, PC-PTSD-5). In addition to the change in depressive symptoms, changes in depression knowledge, self-efficacy, and patient activation will be analyzed, and the feasibility of the program and the subjective benefit for GPs and patients will be assessed. By now, 84 patients have been recruited by 20 cluster-randomized GP practices, with 73.5% of the participants being female and 26.5% being males. The average age was M= 50.1 (SD= 14.67) years. The change in depression symptoms over the 3-month period will be compared between the two study conditions by using a linear mixed model by the end of data collection (December 2023). The subjective benefit for the patients and GPs will be assessed via feedback questionnaires. Results will be presentable by the beginning of 2024 and will provide indications for further development and barriers to the implementation of such a program for GP practices.Keywords: depression, general practice, psychoeducation, primary care
Procedia PDF Downloads 841000 Examining Factors Influencing Career Choice Among Young Muslim Arab Women in Nursing
Authors: Merav Ben Natan, Miriam Abo El Hadi, Fardus Zoubi
Abstract:
Aim: This study investigates the factors that motivate young Muslim Arab women to pursue nursing careers, focusing on the impact of nurse uniforms, the COVID-19 pandemic, and perceptions of nurses and the nursing profession. The aim is to draw insights that can inform policy strategies. Background: The global shortage of nursing professionals is a pressing concern, even in regions like Israel. Attracting and retaining young Muslim Arab women in nursing is essential for addressing this shortage. To better understand their career decisions, it is crucial to examine the influence of nurse uniforms, the pandemic, and perceptions related to nurses and the nursing profession. Methods: This cross-sectional study employed digital questionnaires, which were administered to 200 Muslim Arab women between the ages of 20 and 30 in Israel. Results: Only 29.2% of the participants indicated an interest in pursuing a nursing career. The study findings revealed a noteworthy positive correlation between the pandemic's impact and the intention to pursue nursing. Further analysis, using linear regression, elucidated the role of factors such as the white nurse uniform, perceptions of nurses, and the image of the nursing profession in influencing career choices in nursing. Discussion: This study underscores the significance of nurse uniforms, the image of nurses, and the perception of the nursing profession in shaping the career choices of young Muslim Arab women in nursing. Policy interventions should prioritize raising awareness about diverse nursing roles, expanding nurses' responsibilities, and highlighting their invaluable contributions to society.Keywords: nursing image, uniform, nursing career, nurse profession
Procedia PDF Downloads 86999 Optimization of Multi Commodities Consumer Supply Chain: Part 1-Modelling
Authors: Zeinab Haji Abolhasani, Romeo Marian, Lee Luong
Abstract:
This paper and its companions (Part II, Part III) will concentrate on optimizing a class of supply chain problems known as Multi- Commodities Consumer Supply Chain (MCCSC) problem. MCCSC problem belongs to production-distribution (P-D) planning category. It aims to determine facilities location, consumers’ allocation, and facilities configuration to minimize total cost (CT) of the entire network. These facilities can be manufacturer units (MUs), distribution centres (DCs), and retailers/end-users (REs) but not limited to them. To address this problem, three major tasks should be undertaken. At the first place, a mixed integer non-linear programming (MINP) mathematical model is developed. Then, system’s behaviors under different conditions will be observed using a simulation modeling tool. Finally, the most optimum solution (minimum CT) of the system will be obtained using a multi-objective optimization technique. Due to the large size of the problem, and the uncertainties in finding the most optimum solution, integration of modeling and simulation methodologies is proposed followed by developing new approach known as GASG. It is a genetic algorithm on the basis of granular simulation which is the subject of the methodology of this research. In part II, MCCSC is simulated using discrete-event simulation (DES) device within an integrated environment of SimEvents and Simulink of MATLAB® software package followed by a comprehensive case study to examine the given strategy. Also, the effect of genetic operators on the obtained optimal/near optimal solution by the simulation model will be discussed in part III.Keywords: supply chain, genetic algorithm, optimization, simulation, discrete event system
Procedia PDF Downloads 317998 Treatment of Isopropyl Alcohol in Aqueous Solutions by VUV-Based AOPs within a Laminar-Falling-Film-Slurry Type Photoreactor
Authors: Y. S. Shen, B. H. Liao
Abstract:
This study aimed to develop the design equation of a laminar-falling-film-slurry (LFFS) type photoreactor for the treatment of organic wastewaters containing isopropyl alcohol (IPA) by VUV-based advanced oxidation processes (AOPs). The photoreactor design equations were established by combining with the chemical kinetics of the photocatalytic system, light absorption model within the photoreactor, and was used to predict the decomposition of IPA in aqueous solutions in the photoreactors of different geometries at various operating conditions (volumetric flow rate, oxidants, catalysts, solution pH values, UV light intensities, and initial concentration of pollutants) to verify its rationality and feasibility. By the treatment of the LFFS-VUV only process, it was found that the decomposition rates of IPA in aqueous solutions increased with the increase of volumetric flow rate, VUV light intensity, dosages of TiO2 and H2O2. The removal efficiencies of IPA by photooxidation processes were in the order: VUV/H2O2>VUV/TiO2/H2O2>VUV/TiO2>VUV only. In VUV, VUV/H2O2, VUV/TiO2/H2O2 processes, integrating with the reaction kinetic equations of IPA, the mass conservation equation and the linear light source model, the photoreactor design equation can reasonably to predict reaction behaviors of IPA at various operating conditions and to describe the concentration distribution profiles of IPA within photoreactors.The results of this research can be useful basis for the future application of the homogeneous and heterogeneous VUV-based advanced oxidation processes.Keywords: isopropyl alcohol, photoreactor design, VUV, AOPs
Procedia PDF Downloads 377997 Text Mining Past Medical History in Electrophysiological Studies
Authors: Roni Ramon-Gonen, Amir Dori, Shahar Shelly
Abstract:
Background and objectives: Healthcare professionals produce abundant textual information in their daily clinical practice. The extraction of insights from all the gathered information, mainly unstructured and lacking in normalization, is one of the major challenges in computational medicine. In this respect, text mining assembles different techniques to derive valuable insights from unstructured textual data, so it has led to being especially relevant in Medicine. Neurological patient’s history allows the clinician to define the patient’s symptoms and along with the result of the nerve conduction study (NCS) and electromyography (EMG) test, assists in formulating a differential diagnosis. Past medical history (PMH) helps to direct the latter. In this study, we aimed to identify relevant PMH, understand which PMHs are common among patients in the referral cohort and documented by the medical staff, and examine the differences by sex and age in a large cohort based on textual format notes. Methods: We retrospectively identified all patients with abnormal NCS between May 2016 to February 2022. Age, gender, and all NCS attributes reports were recorded, including the summary text. All patients’ histories were extracted from the text report by a query. Basic text cleansing and data preparation were performed, as well as lemmatization. Very popular words (like ‘left’ and ‘right’) were deleted. Several words were replaced with their abbreviations. A bag of words approach was used to perform the analyses. Different visualizations which are common in text analysis, were created to easily grasp the results. Results: We identified 5282 unique patients. Three thousand and five (57%) patients had documented PMH. Of which 60.4% (n=1817) were males. The total median age was 62 years (range 0.12 – 97.2 years), and the majority of patients (83%) presented after the age of forty years. The top two documented medical histories were diabetes mellitus (DM) and surgery. DM was observed in 16.3% of the patients, and surgery at 15.4%. Other frequent patient histories (among the top 20) were fracture, cancer (ca), motor vehicle accident (MVA), leg, lumbar, discopathy, back and carpal tunnel release (CTR). When separating the data by sex, we can see that DM and MVA are more frequent among males, while cancer and CTR are less frequent. On the other hand, the top medical history in females was surgery and, after that, DM. Other frequent histories among females are breast cancer, fractures, and CTR. In the younger population (ages 18 to 26), the frequent PMH were surgery, fractures, trauma, and MVA. Discussion: By applying text mining approaches to unstructured data, we were able to better understand which medical histories are more relevant in these circumstances and, in addition, gain additional insights regarding sex and age differences. These insights might help to collect epidemiological demographical data as well as raise new hypotheses. One limitation of this work is that each clinician might use different words or abbreviations to describe the same condition, and therefore using a coding system can be beneficial.Keywords: abnormal studies, healthcare analytics, medical history, nerve conduction studies, text mining, textual analysis
Procedia PDF Downloads 96996 Performance of the Aptima® HIV-1 Quant Dx Assay on the Panther System
Authors: Siobhan O’Shea, Sangeetha Vijaysri Nair, Hee Cheol Kim, Charles Thomas Nugent, Cheuk Yan William Tong, Sam Douthwaite, Andrew Worlock
Abstract:
The Aptima® HIV-1 Quant Dx Assay is a fully automated assay on the Panther system. It is based on Transcription-Mediated Amplification and real time detection technologies. This assay is intended for monitoring HIV-1 viral load in plasma specimens and for the detection of HIV-1 in plasma and serum specimens. Nine-hundred and seventy nine specimens selected at random from routine testing at St Thomas’ Hospital, London were anonymised and used to compare the performance of the Aptima HIV-1 Quant Dx assay and Roche COBAS® AmpliPrep/COBAS® TaqMan® HIV-1 Test, v2.0. Two-hundred and thirty four specimens gave quantitative HIV-1 viral load results in both assays. The quantitative results reported by the Aptima Assay were comparable those reported by the Roche COBAS AmpliPrep/COBAS TaqMan HIV-1 Test, v2.0 with a linear regression slope of 1.04 and an intercept on -0.097. The Aptima assay detected HIV-1 in more samples than the Roche assay. This was not due to lack of specificity of the Aptima assay because this assay gave 99.83% specificity on testing plasma specimens from 600 HIV-1 negative individuals. To understand the reason for this higher detection rate a side-by-side comparison of low level panels made from the HIV-1 3rd international standard (NIBSC10/152) and clinical samples of various subtypes were tested in both assays. The Aptima assay was more sensitive than the Roche assay. The good sensitivity, specificity and agreement with other commercial assays make the HIV-1 Quant Dx Assay appropriate for both viral load monitoring and detection of HIV-1 infections.Keywords: HIV viral load, Aptima, Roche, Panther system
Procedia PDF Downloads 376995 Determining the Factors Affecting Social Media Addiction (Virtual Tolerance, Virtual Communication), Phubbing, and Perception of Addiction in Nurses
Authors: Fatima Zehra Allahverdi, Nukhet Bayer
Abstract:
Objective: Three questions were formulated to examine stressful working units (intensive care units, emergency unit nurses) utilizing the self-perception theory and social support theory. This study provides a distinctive input by inspecting the combination of variables regarding stressful working environments. Method: The descriptive research was conducted with the participation of 400 nurses working at Ankara City Hospital. The study used Multivariate Analysis of Variance (MANOVA), regression analysis, and a mediation model. Hypothesis one used MANOVA followed by a Scheffe post hoc test. Hypothesis two utilized regression analysis using a hierarchical linear regression model. Hypothesis three used a mediation model. Result: The study utilized mediation analyses. Findings supported the hypotheses that intensive care units have significantly high scores in virtual communication and virtual tolerance. The number of years on the job, virtual communication, virtual tolerance, and phubbing significantly predicted 51% of the variance of perception of addiction. Interestingly, the number of years on the job, while significant, was negatively related to perception of addiction. Conclusion: The reasoning behind these findings and the lack of significance in the emergency unit is discussed. Around 7% of the variance of phubbing was accounted for through working in intensive care units. The model accounted for 26.80 % of the differences in the perception of addiction.Keywords: phubbing, social media, working units, years on the job, stress
Procedia PDF Downloads 54994 Optimization of Municipal Solid Waste Management in Peshawar Using Mathematical Modelling and GIS with Focus on Incineration
Authors: Usman Jilani, Ibad Khurram, Irshad Hussain
Abstract:
Environmentally sustainable waste management is a challenging task as it involves multiple and diverse economic, environmental, technical and regulatory issues. Municipal Solid Waste Management (MSWM) is more challenging in developing countries like Pakistan due to lack of awareness, technology and human resources, insufficient funding, inefficient collection and transport mechanism resulting in the lack of a comprehensive waste management system. This work presents an overview of current MSWM practices in Peshawar, the provincial capital of Khyber Pakhtunkhwa, Pakistan and proposes a better and sustainable integrated solid waste management system with incineration (Waste to Energy) option. The diverted waste would otherwise generate revenue; minimize land fill requirement and negative impact on the environment. The proposed optimized solution utilizing scientific techniques (like mathematical modeling, optimization algorithms and GIS) as decision support tools enhances the technical & institutional efficiency leading towards a more sustainable waste management system through incorporating: - Improved collection mechanisms through optimized transportation / routing and, - Resource recovery through incineration and selection of most feasible sites for transfer stations, landfills and incineration plant. These proposed methods shift the linear waste management system towards a cyclic system and can also be used as a decision support tool by the WSSP (Water and Sanitation Services Peshawar), agency responsible for the MSWM in Peshawar.Keywords: municipal solid waste management, incineration, mathematical modeling, optimization, GIS, Peshawar
Procedia PDF Downloads 377993 Simplified Stress Gradient Method for Stress-Intensity Factor Determination
Authors: Jeries J. Abou-Hanna
Abstract:
Several techniques exist for determining stress-intensity factors in linear elastic fracture mechanics analysis. These techniques are based on analytical, numerical, and empirical approaches that have been well documented in literature and engineering handbooks. However, not all techniques share the same merit. In addition to overly-conservative results, the numerical methods that require extensive computational effort, and those requiring copious user parameters hinder practicing engineers from efficiently evaluating stress-intensity factors. This paper investigates the prospects of reducing the complexity and required variables to determine stress-intensity factors through the utilization of the stress gradient and a weighting function. The heart of this work resides in the understanding that fracture emanating from stress concentration locations cannot be explained by a single maximum stress value approach, but requires use of a critical volume in which the crack exists. In order to understand the effectiveness of this technique, this study investigated components of different notch geometry and varying levels of stress gradients. Two forms of weighting functions were employed to determine stress-intensity factors and results were compared to analytical exact methods. The results indicated that the “exponential” weighting function was superior to the “absolute” weighting function. An error band +/- 10% was met for cases ranging from a steep stress gradient in a sharp v-notch to the less severe stress transitions of a large circular notch. The incorporation of the proposed method has shown to be a worthwhile consideration.Keywords: fracture mechanics, finite element method, stress intensity factor, stress gradient
Procedia PDF Downloads 135992 Optimization Technique for the Contractor’s Portfolio in the Bidding Process
Authors: Taha Anjamrooz, Sareh Rajabi, Salwa Bheiry
Abstract:
Selection between the available projects in bidding processes for the contractor is one of the essential areas to concentrate on. It is important for the contractor to choose the right projects within its portfolio during the tendering stage based on certain criteria. It should align the bidding process with its origination strategies and goals as a screening process to have the right portfolio pool to start with. Secondly, it should set the proper framework and use a suitable technique in order to optimize its selection process for concertation purpose and higher efforts during the tender stage with goals of success and winning. In this research paper, a two steps framework proposed to increase the efficiency of the contractor’s bidding process and the winning chance of getting the new projects awarded. In this framework, initially, all the projects pass through the first stage screening process, in which the portfolio basket will be evaluated and adjusted in accordance with the organization strategies to the reduced version of the portfolio pool, which is in line with organization activities. In the second stage, the contractor uses linear programming to optimize the portfolio pool based on available resources such as manpower, light equipment, heavy equipment, financial capability, return on investment, and success rate of winning the bid. Therefore, this optimization model will assist the contractor in utilizing its internal resource to its maximum and increase its winning chance for the new project considering past experience with clients, built-relation between two parties, and complexity in the exertion of the projects. The objective of this research will be to increase the contractor's winning chance in the bidding process based on the success rate and expected return on investment.Keywords: bidding process, internal resources, optimization, contracting portfolio management
Procedia PDF Downloads 142991 The Influence of Microscopic Features on the Self-Cleaning Ability of Developed 3D Printed Fabric-Like Structures Using Different Printing Parameters
Authors: Ayat Adnan Atwah, Muhammad A. Khan
Abstract:
Self-cleaning surfaces are getting significant attention in industrial fields. Especially for textile fabrics, it is observed that self-cleaning textile fabric surfaces are created by manipulating the surface features with the help of coatings and nanoparticles, which are considered costly and far more complicated. However, controlling the fabrication parameters of textile fabrics at the microscopic level by exploring the potential for self-cleaning has not been addressed. This study aimed to establish the context of self-cleaning textile fabrics by controlling the fabrication parameters of the textile fabric at the microscopic level. Therefore, 3D-printed textile fabrics were fabricated using the low-cost fused filament fabrication (FFF) technique. The printing parameters, such as orientation angle (O), layer height (LH), and extruder width (EW), were used to control the microscopic features of the printed fabrics. The combination of three printing parameters was created to provide the best self-cleaning textile fabric surface: (LH) (0.15, 0.13, 0.10 mm) and (EW) (0.5, 0.4, 0.3 mm) along with two different (O) of (45º and 90º). Three different thermoplastic flexible filament materials were used: (TPU 98A), (TPE felaflex), and (TPC flex45). The printing parameters were optimised to get the optimum self-cleaning ability of the printed specimens. Furthermore, the impact of these characteristics on mechanical strength at the fabric-woven structure level was investigated. The study revealed that the printing parameters significantly affect the self-cleaning properties after adjusting the selected combination of layer height, extruder width, and printing orientation. A linear regression model was effectively developed to demonstrate the association between 3D printing parameters (layer height, extruder width, and orientation). According to the experimental results, (TPE felaflex) has a better self-cleaning ability than the other two materials.Keywords: 3D printing, self-cleaning fabric, microscopic features, printing parameters, fabrication
Procedia PDF Downloads 91990 Maximizing Profit Using Optimal Control by Exploiting the Flexibility in Thermal Power Plants
Authors: Daud Mustafa Minhas, Raja Rehan Khalid, Georg Frey
Abstract:
The next generation power systems are equipped with abundantly available free renewable energy resources (RES). During their low-cost operations, the price of electricity significantly reduces to a lower value, and sometimes it becomes negative. Therefore, it is recommended not to operate the traditional power plants (e.g. coal power plants) and to reduce the losses. In fact, it is not a cost-effective solution, because these power plants exhibit some shutdown and startup costs. Moreover, they require certain time for shutdown and also need enough pause before starting up again, increasing inefficiency in the whole power network. Hence, there is always a trade-off between avoiding negative electricity prices, and the startup costs of power plants. To exploit this trade-off and to increase the profit of a power plant, two main contributions are made: 1) introducing retrofit technology for state of art coal power plant; 2) proposing optimal control strategy for a power plant by exploiting different flexibility features. These flexibility features include: improving ramp rate of power plant, reducing startup time and lowering minimum load. While, the control strategy is solved as mixed integer linear programming (MILP), ensuring optimal solution for the profit maximization problem. Extensive comparisons are made considering pre and post-retrofit coal power plant having the same efficiencies under different electricity price scenarios. It concludes that if the power plant must remain in the market (providing services), more flexibility reflects direct economic advantage to the plant operator.Keywords: discrete optimization, power plant flexibility, profit maximization, unit commitment model
Procedia PDF Downloads 144989 Fast Robust Switching Control Scheme for PWR-Type Nuclear Power Plants
Authors: Piyush V. Surjagade, Jiamei Deng, Paul Doney, S. R. Shimjith, A. John Arul
Abstract:
In sophisticated and complex systems such as nuclear power plants, maintaining the system's stability in the presence of uncertainties and disturbances and obtaining a fast dynamic response are the most challenging problems. Thus, to ensure the satisfactory and safe operation of nuclear power plants, this work proposes a new fast, robust optimal switching control strategy for pressurized water reactor-type nuclear power plants. The proposed control strategy guarantees a substantial degree of robustness, fast dynamic response over the entire operational envelope, and optimal performance during the nominal operation of the plant. To improve the robustness, obtain a fast dynamic response, and make the system optimal, a bank of controllers is designed. Various controllers, like a baseline proportional-integral-derivative controller, an optimal linear quadratic Gaussian controller, and a robust adaptive L1 controller, are designed to perform distinct tasks in a specific situation. At any instant of time, the most suitable controller from the bank of controllers is selected using the switching logic unit that designates the controller by monitoring the health of the nuclear power plant or transients. The proposed switching control strategy optimizes the overall performance and increases operational safety and efficiency. Simulation studies have been performed considering various uncertainties and disturbances that demonstrate the applicability and effectiveness of the proposed switching control strategy over some conventional control techniques.Keywords: switching control, robust control, optimal control, nuclear power control
Procedia PDF Downloads 137988 The Impact of the Board of Directors’ Characteristics on Tax Aggressiveness in USA Companies
Authors: jihen ayadi sellami
Abstract:
The rapid evolution of the global financial landscape has led to increased attention to corporate tax policies and the need to understand the factors that influence their tax behavior. In order to mitigate any residual loss for shareholders resulting from tax aggressiveness and resolve the agency problem, appropriate systems that separate the function of management from that of controlling are needed. In this context of growing concerns to limit aggressive corporate taxation practices through governance, this study discusses. Its aims is to examine the influence of six key characteristics of the board of directors (board size, diligence, CEO duality, presence of audit committees, gender diversity and independence of directors), given a governance mechanism, on the tax decisions of non-financial corporations in the United State. In fact, using a sample of 90 non-financial US firms from S&P 500 over a period of 4 years going from 2014 to 2017, the results based on a multivariate linear regression highlight significant associations between these characteristics and corporate tax policy. Notably, larger board, gender diversity, diligence and increased director independence appear to play an important role in reducing aggressive taxation. While duality has a positive and significant correlation with tax aggressiveness, that can be explained by the fact that the manager did properly exploit his specific position within the company. These findings contribute to a deeper understanding of how board characteristics can influence corporate tax management, providing avenues for more effective corporate governance and more responsible tax decision-makingKeywords: tax aggressiveness, board of directors, board size, CEO duality, audit committees, gender diversity, director independence, diligence, corporate governance, united states
Procedia PDF Downloads 61987 Use of a Chagas Urine Nanoparticle Test (Chunap) to Correlate with Parasitemia Levels in T. cruzi/HIV Co-Infected Patients
Authors: Yagahira E. Castro-Sesquen, Robert H. Gilman, Carolina Mejia, Daniel E. Clark, Jeong Choi, Melissa J. Reimer-Mcatee, Rocio Castro, Jorge Flores, Edward Valencia-Ayala, Faustino Torrico, Ricardo Castillo-Neyra, Lance Liotta, Caryn Bern, Alessandra Luchini
Abstract:
Early diagnosis of reactivation of Chagas disease in HIV patients could be lifesaving; however, in Latin American the diagnosis is performed by detection of parasitemia by microscopy which lacks sensitivity. To evaluate if levels of T. cruzi antigens in urine determined by Chunap (Chagas urine nanoparticle test) are correlated with parasitemia levels in T. cruzi/HIV co-infected patients. T. cruzi antigens in urine of HIV patients (N=55: 31 T. cruzi infected and 24 T. cruzi serology negative) were concentrated using hydrogel particles and quantified by Western Blot and a calibration curve. The percentage of Chagas positive patients determined by Chunap compared to blood microscopy, qPCR, and ELISA was 100% (6/6), 95% (18/19) and 74% (23/31), respectively. Chunap specificity was 91.7%. Linear regression analysis demonstrated a direct relationship between parasitemia levels (determined by qPCR) and urine T. cruzi antigen concentrations (p<0.001). A cut-off of > 105 pg was chosen to determine patients with reactivation of Chagas disease (6/6). Urine antigen concentration was significantly higher among patients with CD4+ lymphocyte counts below 200/mL (p=0.045). Chunap shows potential for early detection of reactivation and with appropriate adaptation can be used for monitoring Chagas disease status in T. cruzi/HIV co-infected patients.Keywords: antigenuria, Chagas disease, Chunap, nanoparticles, parasitemia, poly N-isopropylacrylamide (NIPAm)/trypan blue particles (polyNIPAm/TB), reactivation of Chagas disease.
Procedia PDF Downloads 378986 Generating a Functional Grammar for Architectural Design from Structural Hierarchy in Combination of Square and Equal Triangle
Authors: Sanaz Ahmadzadeh Siyahrood, Arghavan Ebrahimi, Mohammadjavad Mahdavinejad
Abstract:
Islamic culture was accountable for a plethora of development in astronomy and science in the medieval term, and in geometry likewise. Geometric patterns are reputable in a considerable number of cultures, but in the Islamic culture the patterns have specific features that connect the Islamic faith to mathematics. In Islamic art, three fundamental shapes are generated from the circle shape: triangle, square and hexagon. Originating from their quiddity, each of these geometric shapes has its own specific structure. Even though the geometric patterns were generated from such simple forms as the circle and the square, they can be combined, duplicated, interlaced, and arranged in intricate combinations. So in order to explain geometrical interaction principles between square and equal triangle, in the first definition step, all types of their linear forces individually and in the second step, between them, would be illustrated. In this analysis, some angles will be created from intersection of their directions. All angles are categorized to some groups and the mathematical expressions among them are analyzed. Since the most geometric patterns in Islamic art and architecture are based on the repetition of a single motif, the evaluation results which are obtained from a small portion, is attributable to a large-scale domain while the development of infinitely repeating patterns can represent the unchanging laws. Geometric ornamentation in Islamic art offers the possibility of infinite growth and can accommodate the incorporation of other types of architectural layout as well, so the logic and mathematical relationships which have been obtained from this analysis are applicable in designing some architecture layers and developing the plan design.Keywords: angle, equal triangle, square, structural hierarchy
Procedia PDF Downloads 196985 Government Size and Economic Growth: Testing the Non-Linear Hypothesis for Nigeria
Authors: R. Santos Alimi
Abstract:
Using time-series techniques, this study empirically tested the validity of existing theory which stipulates there is a nonlinear relationship between government size and economic growth; such that government spending is growth-enhancing at low levels but growth-retarding at high levels, with the optimal size occurring somewhere in between. This study employed three estimation equations. First, for the size of government, two measures are considered as follows: (i) share of total expenditures to gross domestic product, (ii) share of recurrent expenditures to gross domestic product. Second, the study adopted real GDP (without government expenditure component), as a variant measure of economic growth other than the real total GDP, in estimating the optimal level of government expenditure. The study is based on annual Nigeria country-level data for the period 1970 to 2012. Estimation results show that the inverted U-shaped curve exists for the two measures of government size and the estimated optimum shares are 19.81% and 10.98%, respectively. Finally, with the adoption of real GDP (without government expenditure component), the optimum government size was found to be 12.58% of GDP. Our analysis shows that the actual share of government spending on average (2000 - 2012) is about 13.4%.This study adds to the literature confirming that the optimal government size exists not only for developed economies but also for developing economy like Nigeria. Thus, a public intervention threshold level that fosters economic growth is a reality; beyond this point economic growth should be left in the hands of the private sector. This finding has a significant implication for the appraisal of government spending and budgetary policy design.Keywords: public expenditure, economic growth, optimum level, fully modified OLS
Procedia PDF Downloads 422984 Electrochemical Detection of the Chemotherapy Agent Methotrexate in vitro from Physiological Fluids Using Functionalized Carbon Nanotube past Electrodes
Authors: Shekher Kummari, V. Sunil Kumar, K. Vengatajalabathy Gobi
Abstract:
A simple, cost-effective, reusable and reagent-free electrochemical biosensor is developed with functionalized multiwall carbon nanotube paste electrode (f-CNTPE) for the sensitive and selective determination of the important chemotherapeutic drug methotrexate (MTX), which is widely used for the treatment of various cancer and autoimmune diseases. The electrochemical response of the fabricated electrode towards the detection of MTX is examined by cyclic voltammetry (CV), differential pulse voltammetry (DPV) and square wave voltammetry (SWV). CV studies have shown that f-CNTPE electrode system exhibited an excellent electrocatalytic activity towards the oxidation of MTX in phosphate buffer (0.2 M) compared with a conventional carbon paste electrode (CPE). The oxidation peak current is enhanced by nearly two times in magnitude. Applying the DPV method under optimized conditions, a linear calibration plot is achieved over a wide range of concentration from 4.0×10⁻⁷ M to 5.5×10⁻⁶ M with the detection limit 1.6×10⁻⁷ M. further, by applying the SWV method a parabolic calibration plot was achieved starting from a very low concentration of 1.0×10⁻⁸ M, and the sensor could detect as low as 2.9×10⁻⁹ M MTX in 10 s and 10 nM were detected in steady state current-time analysis. The f-CNTPE shows very good selectivity towards the specific recognition of MTX in the presence of important biological interference. The electrochemical biosensor detects MTX in-vitro directly from pharmaceutical sample, undiluted urine and human blood serum samples at a concentration range 5.0×10⁻⁷ M with good recovery limits.Keywords: amperometry, electrochemical detection, human blood serum, methotrexate, MWCNT, SWV
Procedia PDF Downloads 309983 Speciation, Preconcentration, and Determination of Iron(II) and (III) Using 1,10-Phenanthroline Immobilized on Alumina-Coated Magnetite Nanoparticles as a Solid Phase Extraction Sorbent in Pharmaceutical Products
Authors: Hossein Tavallali, Mohammad Ali Karimi, Gohar Deilamy-Rad
Abstract:
The proposed method for speciation, preconcentration and determination of Fe(II) and Fe(III) in pharmaceutical products was developed using of alumina-coated magnetite nanoparticles (Fe3O4/Al2O3 NPs) as solid phase extraction (SPE) sorbent in magnetic mixed hemimicell solid phase extraction (MMHSPE) technique followed by flame atomic absorption spectrometry analysis. The procedure is based on complexation of Fe(II) with 1, 10-phenanthroline (OP) as complexing reagent for Fe(II) that immobilized on the modified Fe3O4/Al2O3 NPs. The extraction and concentration process for pharmaceutical sample was carried out in a single step by mixing the extraction solvent, magnetic adsorbents under ultrasonic action. Then, the adsorbents were isolated from the complicated matrix easily with an external magnetic field. Fe(III) ions determined after facility reduced to Fe(II) by added a proper reduction agent to sample solutions. Compared with traditional methods, the MMHSPE method simplified the operation procedure and reduced the analysis time. Various influencing parameters on the speciation and preconcentration of trace iron, such as pH, sample volume, amount of sorbent, type and concentration of eluent, were studied. Under the optimized operating conditions, the preconcentration factor of the modified nano magnetite for Fe(II) 167 sample was obtained. The detection limits and linear range of this method for iron were 1.0 and 9.0 - 175 ng.mL−1, respectively. Also the relative standard deviation for five replicate determinations of 30.00 ng.mL-1 Fe2+ was 2.3%.Keywords: Alumina-Coated magnetite nanoparticles, Magnetic Mixed Hemimicell Solid-Phase Extraction, Fe(ΙΙ) and Fe(ΙΙΙ), pharmaceutical sample
Procedia PDF Downloads 292982 Magnetohydrodynamic Flow of Viscoelastic Nanofluid and Heat Transfer over a Stretching Surface with Non-Uniform Heat Source/Sink and Non-Linear Radiation
Authors: Md. S. Ansari, S. S. Motsa
Abstract:
In this paper, an analysis has been made on the flow of non-Newtonian viscoelastic nanofluid over a linearly stretching sheet under the influence of uniform magnetic field. Heat transfer characteristics is analyzed taking into the effect of nonlinear radiation and non-uniform heat source/sink. Transport equations contain the simultaneous effects of Brownian motion and thermophoretic diffusion of nanoparticles. The relevant partial differential equations are non-dimensionalized and transformed into ordinary differential equations by using appropriate similarity transformations. The transformed, highly nonlinear, ordinary differential equations are solved by spectral local linearisation method. The numerical convergence, error and stability analysis of iteration schemes are presented. The effects of different controlling parameters, namely, radiation, space and temperature-dependent heat source/sink, Brownian motion, thermophoresis, viscoelastic, Lewis number and the magnetic force parameter on the flow field, heat transfer characteristics and nanoparticles concentration are examined. The present investigation has many industrial and engineering applications in the fields of coatings and suspensions, cooling of metallic plates, oils and grease, paper production, coal water or coal–oil slurries, heat exchangers’ technology, and materials’ processing and exploiting.Keywords: magnetic field, nonlinear radiation, non-uniform heat source/sink, similar solution, spectral local linearisation method, Rosseland diffusion approximation
Procedia PDF Downloads 373981 A West Coast Estuarine Case Study: A Predictive Approach to Monitor Estuarine Eutrophication
Authors: Vedant Janapaty
Abstract:
Estuaries are wetlands where fresh water from streams mixes with salt water from the sea. Also known as “kidneys of our planet”- they are extremely productive environments that filter pollutants, absorb floods from sea level rise, and shelter a unique ecosystem. However, eutrophication and loss of native species are ailing our wetlands. There is a lack of uniform data collection and sparse research on correlations between satellite data and in situ measurements. Remote sensing (RS) has shown great promise in environmental monitoring. This project attempts to use satellite data and correlate metrics with in situ observations collected at five estuaries. Images for satellite data were processed to calculate 7 bands (SIs) using Python. Average SI values were calculated per month for 23 years. Publicly available data from 6 sites at ELK was used to obtain 10 parameters (OPs). Average OP values were calculated per month for 23 years. Linear correlations between the 7 SIs and 10 OPs were made and found to be inadequate (correlation = 1 to 64%). Fourier transform analysis on 7 SIs was performed. Dominant frequencies and amplitudes were extracted for 7 SIs, and a machine learning(ML) model was trained, validated, and tested for 10 OPs. Better correlations were observed between SIs and OPs, with certain time delays (0, 3, 4, 6 month delay), and ML was again performed. The OPs saw improved R² values in the range of 0.2 to 0.93. This approach can be used to get periodic analyses of overall wetland health with satellite indices. It proves that remote sensing can be used to develop correlations with critical parameters that measure eutrophication in situ data and can be used by practitioners to easily monitor wetland health.Keywords: estuary, remote sensing, machine learning, Fourier transform
Procedia PDF Downloads 104980 Architecture - Performance Relationship in GPU Computing - Composite Process Flow Modeling and Simulations
Authors: Ram Mohan, Richard Haney, Ajit Kelkar
Abstract:
Current developments in computing have shown the advantage of using one or more Graphic Processing Units (GPU) to boost the performance of many computationally intensive applications but there are still limits to these GPU-enhanced systems. The major factors that contribute to the limitations of GPU(s) for High Performance Computing (HPC) can be categorized as hardware and software oriented in nature. Understanding how these factors affect performance is essential to develop efficient and robust applications codes that employ one or more GPU devices as powerful co-processors for HPC computational modeling. This research and technical presentation will focus on the analysis and understanding of the intrinsic interrelationship of both hardware and software categories on computational performance for single and multiple GPU-enhanced systems using a computationally intensive application that is representative of a large portion of challenges confronting modern HPC. The representative application uses unstructured finite element computations for transient composite resin infusion process flow modeling as the computational core, characteristics and results of which reflect many other HPC applications via the sparse matrix system used for the solution of linear system of equations. This work describes these various software and hardware factors and how they interact to affect performance of computationally intensive applications enabling more efficient development and porting of High Performance Computing applications that includes current, legacy, and future large scale computational modeling applications in various engineering and scientific disciplines.Keywords: graphical processing unit, software development and engineering, performance analysis, system architecture and software performance
Procedia PDF Downloads 364979 Medical Dressing Induced Digital Ischemia in Patient with Congenital Insensitivity to Pain and Anhidrosis
Authors: Abdulwhab Alotaibi, Abdullah Alzahrani, Ziyad Bokhari, Abdulelah Alghamdi
Abstract:
First described in 1975 by Dr. Miller, Medical dressings are uncommon but possible cause of hand digital ischemia due the tourniquet-like effect. The incident of this complication has been reported across wide range of age-groups, yet it seems like that the pediatric population are specifically vulnerable. Multiple dressing types were reported to have caused ischemic injury, such as elastic wrap, tubular gauze, and self-adherent dressings. We present a case of medical dressing induced digital ischemia in patient with Congenital insensitivity to pain and anhidrosis (CIPA), which further challenge the discovery of the condition. An 8-year-old girl known case of CIPA. Brought by her mother to the ER after nail bed injury, which she managed by application of elastic wrap that was left for 24 hours. When the mother found out she immediately removed the elastic band, and noticed the fingertip was black and cold with tense bullae. The color then changed later when she arrived to the ER to dark purple with bluish discoloration on the tip. On examination there was well demarcated tense bullae on the distal right fifth finger. Neurovascular intact, pulse oximetry on distal digit 100%, capillary refill time was delayed. She was seen under Plastic surgery and conservative management recommended, and patient was discharged with safety netting. Two days later the patient came as follow-up visit at which her condition demonstrated significant improvement, the bullae has since ruptured leaving behind sloughed skin, capillary refill and pulse oximetry were both within normal limits, sensory function couldn’t be assessed but her motor function and ROM were normal, topical bacitracin and bandage dressings were applied for the eroded skin. Patient was scheduled for a follow-up in 2 weeks. Preventatively it’s advisable to avoid the commonly implicated dressings such as elastic, tubular gauze or self-adherent wraps in hand or digital injuries when possible, but in cases where the use of these dressings is of necessity the appropriate precautions must be taken, Dr. Makarewich proposed the following 5 measures to help minimize the incidence of the injury: 1-Unwrapping 12 inches of the dressing before rolling the injured finger. 2-Wrapping from distal to proximal with minimal tension to avoid vascular embarrassment. 3-The use of 5-25 inch to overlap the entire wrap. 4-Maintaining light pressure over the wrap to allow adherence of the dressing. 5-Minimization of the number of layers used to wrap the affected digit. Also assessing the capillary refill after the application can help in determining the patency of the supplying blood vessels. It’s also important to selectively determine if the patient is a candidate for conservative management, as tailored approach can help in maximizing the positive outcomes for our patients.Keywords: congenital insensitivity to pain, digital ischemia, medical dressing, conservative management
Procedia PDF Downloads 64978 Impure CO₂ Solubility Trapping in Deep Saline Aquifers: Role of Operating Conditions
Authors: Seyed Mostafa Jafari Raad, Hassan Hassanzadeh
Abstract:
Injection of impurities along with CO₂ into saline aquifers provides an exceptional prospect for low-cost carbon capture and storage technologies and can potentially accelerate large-scale implementation of geological storage of CO₂. We have conducted linear stability analyses and numerical simulations to investigate the effects of permitted impurities in CO₂ streams on the onset of natural convection and dynamics of subsequent convective mixing. We have shown that the rate of dissolution of an impure CO₂ stream with H₂S highly depends on the operating conditions such as temperature, pressure, and composition of impurity. Contrary to findings of previous studies, our results show that an impurity such as H₂S can potentially reduce the onset time of natural convection and can accelerate the subsequent convective mixing. However, at the later times, the rate of convective dissolution is adversely affected by the impurities. Therefore, the injection of an impure CO₂ stream can be engineered to improve the rate of dissolution of CO₂, which leads to higher storage security and efficiency. Accordingly, we have identified the most favorable CO₂ stream compositions based on the geophysical properties of target aquifers. Information related to the onset of natural convection such as the scaling relations and the most favorable operating conditions for CO₂ storage developed in this study are important in proper design, site screening, characterization and safety of geological storage. This information can be used to either identify future geological candidates for acid gas disposal or reviewing the current operating conditions of licensed injection sites.Keywords: CO₂ storage, solubility trapping, convective dissolution, storage efficiency
Procedia PDF Downloads 206977 Investigation of the Functional Impact of Amblyopia on Visual Skills in Children
Authors: Chinmay V. Deshpande
Abstract:
Purpose: To assess the efficiency of visual functions and visual skills in strabismic & anisometropic amblyopes and to assess visual acuity and contrast sensitivity in anisometropic amblyopes with spectacles & contact lenses. Method: In a prospective clinical study, 32 children ageing from 5 to 15 years presenting with amblyopia in a pediatric department of Shri Ganapati Netralaya Jalna, India, were assessed for a period of three & half months. Visual acuity was measured with Snellen’s and Bailey-Lovie log MAR charts whereas contrast sensitivity was measured with Pelli-Robson chart with spectacles and contact lenses. Saccadic movements were assessed with SCCO scoring criteria and accommodative facility was checked with ±1.50 DS flippers. Stereopsis was assessed with TNO test. Results: By using Wilcoxon sign rank test p-value < 0.05 (< 0.001), the mean linear visual acuity was 0.29 (≈ 6/21) and mean single optotype visual acuity found to be 0.36 (≈ 6/18). Mean visual acuity of 0.27(≈ 6/21) with spectacles improved to 0.33 (≈ 6/18) with contact lenses in amblyopic eyes. The mean Log MAR visual acuity with spectacles and contact lens were found to be 0.602( ≈6/24) and 0.531(≈ 6/21) respectively. The contrast threshold out of 20 amblyopic eyes shows that mean contrast threshold changed in 9 patients from spectacles 0.27 to contact lens 0.19 respectively. The mean accommodative facility assessed was 5.31(± 2.37). 24 subjects (75%) revealed marked saccadic defects on the test applied. 78% subjects didn’t show even gross stereoscopic ability on TNO test. Conclusion: This study supports the facts about amblyopia and associated deficits in visual skills which are claimed in previous studies. In addition, anisometropic amblyopia can be managed better with contact lenses.Keywords: strabismus, anisometropia, amblyopia, contrast sensitivity, saccades, stereopsis
Procedia PDF Downloads 423976 Comprehensive Validation of High-Performance Liquid Chromatography-Diode Array Detection (HPLC-DAD) for Quantitative Assessment of Caffeic Acid in Phenolic Extracts from Olive Mill Wastewater
Authors: Layla El Gaini, Majdouline Belaqziz, Meriem Outaki, Mariam Minhaj
Abstract:
In this study, it introduce and validate a high-performance liquid chromatography method with diode-array detection (HPLC-DAD) specifically designed for the accurate quantification of caffeic acid in phenolic extracts obtained from olive mill wastewater. The separation process of caffeic acid was effectively achieved through the use of an Acclaim Polar Advantage column (5µm, 250x4.6mm). A meticulous multi-step gradient mobile phase was employed, comprising water acidified with phosphoric acid (pH 2.3) and acetonitrile, to ensure optimal separation. The diode-array detection was adeptly conducted within the UV–VIS spectrum, spanning a range of 200–800 nm, which facilitated precise analytical results. The method underwent comprehensive validation, addressing several essential analytical parameters, including specificity, repeatability, linearity, as well as the limits of detection and quantification, alongside measurement uncertainty. The generated linear standard curves displayed high correlation coefficients, underscoring the method's efficacy and consistency. This validated approach is not only robust but also demonstrates exceptional reliability for the focused analysis of caffeic acid within the intricate matrices of wastewater, thus offering significant potential for applications in environmental and analytical chemistry.Keywords: high-performance liquid chromatography (HPLC-DAD), caffeic acid analysis, olive mill wastewater phenolics, analytical method validation
Procedia PDF Downloads 72975 Modeling and Simulation of the Structural, Electronic and Magnetic Properties of Fe-Ni Based Nanoalloys
Authors: Ece A. Irmak, Amdulla O. Mekhrabov, M. Vedat Akdeniz
Abstract:
There is a growing interest in the modeling and simulation of magnetic nanoalloys by various computational methods. Magnetic crystalline/amorphous nanoparticles (NP) are interesting materials from both the applied and fundamental points of view, as their properties differ from those of bulk materials and are essential for advanced applications such as high-performance permanent magnets, high-density magnetic recording media, drug carriers, sensors in biomedical technology, etc. As an important magnetic material, Fe-Ni based nanoalloys have promising applications in the chemical industry (catalysis, battery), aerospace and stealth industry (radar absorbing material, jet engine alloys), magnetic biomedical applications (drug delivery, magnetic resonance imaging, biosensor) and computer hardware industry (data storage). The physical and chemical properties of the nanoalloys depend not only on the particle or crystallite size but also on composition and atomic ordering. Therefore, computer modeling is an essential tool to predict structural, electronic, magnetic and optical behavior at atomistic levels and consequently reduce the time for designing and development of new materials with novel/enhanced properties. Although first-principles quantum mechanical methods provide the most accurate results, they require huge computational effort to solve the Schrodinger equation for only a few tens of atoms. On the other hand, molecular dynamics method with appropriate empirical or semi-empirical inter-atomic potentials can give accurate results for the static and dynamic properties of larger systems in a short span of time. In this study, structural evolutions, magnetic and electronic properties of Fe-Ni based nanoalloys have been studied by using molecular dynamics (MD) method in Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and Density Functional Theory (DFT) in the Vienna Ab initio Simulation Package (VASP). The effects of particle size (in 2-10 nm particle size range) and temperature (300-1500 K) on stability and structural evolutions of amorphous and crystalline Fe-Ni bulk/nanoalloys have been investigated by combining molecular dynamic (MD) simulation method with Embedded Atom Model (EAM). EAM is applicable for the Fe-Ni based bimetallic systems because it considers both the pairwise interatomic interaction potentials and electron densities. Structural evolution of Fe-Ni bulk and nanoparticles (NPs) have been studied by calculation of radial distribution functions (RDF), interatomic distances, coordination number, core-to-surface concentration profiles as well as Voronoi analysis and surface energy dependences on temperature and particle size. Moreover, spin-polarized DFT calculations were performed by using a plane-wave basis set with generalized gradient approximation (GGA) exchange and correlation effects in the VASP-MedeA package to predict magnetic and electronic properties of the Fe-Ni based alloys in bulk and nanostructured phases. The result of theoretical modeling and simulations for the structural evolutions, magnetic and electronic properties of Fe-Ni based nanostructured alloys were compared with experimental and other theoretical results published in the literature.Keywords: density functional theory, embedded atom model, Fe-Ni systems, molecular dynamics, nanoalloys
Procedia PDF Downloads 245