Search results for: dialectical behavior therapy

Authors: Margarita Ivanova, Julia Dao, Andrew Friedman, Neil Kasaci, Rekha Gopal, Ozlem Goker-Alpan

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In Fabry disease (FD), α-galactosidase A (α-Gal A) deficiency leads to the accumulation of globotriaosylceramide (Lyso-Gb3 and Gb3), triggering a pathologic cascade that causes the severity of organs damage. The heart is one of the several organs with high sensitivity to the α-Gal A deficiency. A subgroup of patients with significant residual of α-Gal A activity with primary cardiac involvement is occasionally referred to as “cardiac variant.” The cardiovascular complications are most frequently encountered, contributing substantially to morbidity, and are the leading cause of premature death in male and female patients with FD. The deposition of Lyso-Gb-3 and Gb-3 within the myocardium affects cardiac function with resultant progressive cardiovascular pathology. Gb-3 and Lyso-Gb-3 accumulation at the cellular level trigger a cascade of events leading to end-stage fibrosis. In the cardiac tissue, Lyso-Gb-3 deposition is associated with the increased release of inflammatory factors and transforming growth factors. Infiltration of lymphocytes and macrophages into endomyocardial tissue indicates that inflammation plays a significant role in cardiac damage. Moreover, accumulated data suggest that chronic inflammation leads to multisystemic FD pathology even under enzyme replacement therapy (ERT). NF-κB activation plays a subsequent role in the inflammatory response to cardiac dysfunction and advanced heart failure in the general population. TNFalpha/NF-κB signaling protects the myocardial evoking by ischemic preconditioning; however, this protective effect depends on the concentration of TNF-α. Thus, we hypothesize that TNF-α is a critical factor in determining the grade of cardio-pathology. Cardiac hypertrophy corresponds to the expansion of the coronary vasculature to maintain a sufficient supply of nutrients and oxygen. Coronary activation of angiogenesis and fibrosis plays a vital role in cardiac vascularization, hypertrophy, and tissue remodeling. We suggest that the interaction between the inflammatory pathways and cardiac vascularization is a bi-directional process controlled by secreted cytokines and growth factors. The co-coordination of these two processes has never been explored in FD. In a cohort of 40 patients with FD, biomarkers associated with inflammation and cardio hypertrophic remodeling were studied. FD patients were categorized into three groups based on LVmass/DSA, LVEF, and ECG abnormalities: FD with no cardio complication, FD with moderate cardio complication, and severe cardio complication. Serum levels of NF-kB, TNFalpha, Il-6, Il-2, MCP1, ING-gamma, VEGF, IGF-1, TGFβ, and FGF2 were quantified by enzyme-linked immunosorbent assays (ELISA). Among the biomarkers, MCP-1, INF-gamma, VEGF, TNF-alpha, and TGF-beta were elevated in FD patients. Some of these biomarkers also have the potential to correlate with cardio pathology in FD. Conclusion: The study provides information about the role of inflammatory pathways and biomarkers of cardio hypertrophic remodeling in FD patients. This study will also reveal the mechanisms that link intracellular accumulation of Lyso-GB-3 and Gb3 to the development of cardiomyopathy with myocardial thickening and resultant fibrosis.

Keywords: biomarkers, Fabry disease, inflammation, growth factors

Procedia PDF Downloads 66

Authors: Abdul Basit Kiani

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The software for the digital library system is a cutting-edge solution designed to revolutionize the way libraries manage and provide access to their vast collections of digital content. This advanced software leverages the power of technology to offer a seamless and user-friendly experience for both library staff and patrons. By implementing this software, libraries can efficiently organize, store, and retrieve digital resources, including e-books, audiobooks, journals, articles, and multimedia content. Its intuitive interface allows library staff to effortlessly manage cataloging, metadata extraction, and content enrichment, ensuring accurate and comprehensive access to digital materials. For patrons, the software offers a personalized and immersive digital library experience. They can easily browse the digital catalog, search for specific items, and explore related content through intelligent recommendation algorithms. The software also facilitates seamless borrowing, lending, and preservation of digital items, enabling users to access their favorite resources anytime, anywhere, on multiple devices. With robust security features, the software ensures the protection of intellectual property rights and enforces access controls to safeguard sensitive content. Integration with external authentication systems and user management tools streamlines the library's administration processes, while advanced analytics provide valuable insights into patron behavior and content usage. Overall, this software for the digital library system empowers libraries to embrace the digital era, offering enhanced access, convenience, and discoverability of their vast collections. It paves the way for a more inclusive and engaging library experience, catering to the evolving needs of tech-savvy patrons.

Keywords: software development, empowering digital libraries, digital cataloging and access, management system

Procedia PDF Downloads 52

Authors: Renee Fabian, Jordan Davidson

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Current research on non-suicidal self-injury (NSSI) provides ample insights on best practices for caregivers and clinicians to address and reduce NSSI behavior among adolescents. However, the efficacy of evidenced-based NSSI interventions and their delivery from the perspective of adolescent patients does not receive significant attention, creating a gap between the efficacy of research-based NSSI interventions and adolescent perceptions of NSSI treatment and adolescent willingness to engage in NSSI interventions. To address the gap between practice and patient perspectives and inform more effective treatment outcomes, the current survey aims to identify major patient-reported adverse reactions to NSSI disclosures from caregivers, treating mental health clinicians, and medical professionals using a mixed methods survey of 2,500 people with a history of NSSI completed by editors at a consumer-facing health publication. Based on the analyzed results of the survey, a majority of adolescents with a history of NSSI found parents and caregivers ineffective at empathetically addressing NSSI, and a significant number of participants reported at least one treating mental health professional inadequately responded to NSSI behaviors, in addition to other findings of adverse reactions to NSSI disclosures that serve as a barrier to treatment. NSSI is a significant risk factor for future suicide attempts. Addressing patient-reported adverse reactions to NSSI disclosures in the adolescent population can remove barriers to the effectiveness of caregiver and clinician NSSI interventions and reduce the risk of NSSI-related harm and lower the risk of future suicide attempts or completions.

Keywords: adolescent self-injury, non-suicidal self-injury, patient perspectives, self-harm interventions

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Authors: Kyle Burke Pfeiffer, Carmella Burdi, Karen Marsh

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The evacuation and shelter-in-place planning process employed by most jurisdictions within the United States is not informed by a scientifically-derived framework that is inclusive of the behavioral and policy-related indicators of public compliance with evacuation orders. While a significant body of work exists to define these indicators, the research findings have not been well-integrated nor translated into useable planning factors for public safety officials. Additionally, refinement of the planning factors alone is insufficient to support science-based evacuation planning as the behavioral elements of evacuees—even with consideration of policy-related indicators—must be examined in the context of specific regional transportation and shelter networks. To address this problem, the Federal Emergency Management Agency and Argonne National Laboratory developed an agent-based model to support regional analysis of zone-based evacuation in southeastern Georgia. In particular, this model allows public safety officials to analyze the consequences that a range of hazards may have upon a community, assess evacuation and shelter-in-place decisions in the context of specified evacuation and response plans, and predict outcomes based on community compliance with orders and the capacity of the regional (to include extra-jurisdictional) transportation and shelter networks. The intention is to use this model to aid evacuation planning and decision-making. Applications for the model include developing a science-driven risk communication strategy and, ultimately, in the case of evacuation, the shortest possible travel distance and clearance times for evacuees within the regional boundary conditions.

Keywords: agent-based modeling for evacuation, decision-support for evacuation planning, evacuation planning, human behavior in evacuation

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Authors: Razmik Atabekyan, V. Atabekyan

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This article discusses a new alternative method for determination of seismic loads on buildings, based on resistance of structures to deformations of vibrations. The basic principles for determining seismic loads by spectral method were developed in 40… 50ies of the last century and further have been improved to pursuit true assessments of seismic effects. The base of the existing methods to determine seismic loads is response spectrum or dynamicity coefficient β (norms of RF), which are not definitively established. To this day there is no single, universal method for the determination of seismic loads and when trying to apply the norms of different countries, significant discrepancies between the results are obtained. On the other hand there is a contradiction of the results of macro seismic surveys of strong earthquakes with the principle of the calculation based on accelerations. It is well-known, on soft soils there is an increase of destructions (mainly due to large displacements), even though the accelerations decreases. Obviously, the seismic impacts are transmitted to the building through foundation, but paradoxically, the existing methods do not even include foundation data. Meanwhile acceleration of foundation of the building can differ several times from the acceleration of the ground. During earthquakes each building has its own peculiarities of behavior, depending on the interaction between the soil and the foundations, their dynamic characteristics and many other factors. In this paper we consider a new, alternative method of determining the seismic loads on buildings, without the use of response spectrum. The following main conclusions: 1) Seismic loads are revealed at the foundation level, which leads to redistribution and reduction of seismic loads on structures. 2) The proposed method is universal and allows determine the seismic loads without the use of response spectrum and any implicit coefficients. 3) The possibility of taking into account important factors such as the strength characteristics of the soils, the size of the foundation, the angle of incidence of the seismic ray and others. 4) Existing methods can adequately determine the seismic loads on buildings only for first form of vibrations, at an average soil conditions.

Keywords: seismic loads, response spectrum, dynamic characteristics of buildings, momentum

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Authors: Ali Albadri

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The logistics equation has never been used or studied in scientific fields outside the field of ecology. It has never been used to understand the behavior of a dynamic system of mechanical machines, like an escalator. We have studied the compatibility of the logistic map against real measurements from an escalator. This study has proven that there is good compatibility between the logistics equation and the experimental measurements. It has discovered the potential of a relationship between the fractal dimension and the non-linearity parameter, R, in the logistics equation. The fractal dimension increases as the R parameter (non-linear parameter) increases. It implies that the fractal dimension increases as the phase of the life span of the machine move from the steady/stable phase to the periodic double phase to a chaotic phase. The fractal dimension and the parameter R can be used as a tool to verify and check the health of machines. We have come up with a theory that there are three areas of behaviors, which they can be classified during the life span of a machine, a steady/stable stage, a periodic double stage, and a chaotic stage. The level of attention to the machine differs depending on the stage that the machine is in. The rate of faults in a machine increases as the machine moves through these three stages. During the double period and the chaotic stages, the number of faults starts to increase and become less predictable. The rate of predictability improves as our monitoring of the changes in the fractal dimension and the parameter R improves. The principles and foundations of our theory in this work have and will have a profound impact on the design of systems, on the way of operation of systems, and on the maintenance schedules of the systems. The systems can be mechanical, electrical, or electronic. The discussed methodology in this paper will give businesses the chance to be more careful at the design stage and planning for maintenance to control costs. The findings in this paper can be implied and used to correlate the three stages of a mechanical system to more in-depth mechanical parameters like wear and fatigue life.

Keywords: logistcs map, bifurcation map, fractal dimension, logistics equation

Procedia PDF Downloads 86

Authors: Prateek Sharma, Venkata Ramachandrarao Maddali, Kapil Kukreja, B. N. Mohapatra

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Waste management is one of the pressing issues of India. Several initiatives by the Indian Government, including the recent one “Swachhata hi Seva” campaign launched by Prime Minister on 15th August 2018, can be one of the game changers to waste disposal. Under this initiative, the government, cement industry and other stakeholders are working hand in hand to dispose of single-use plastics in cement plants in rotary kilns. This is an exemplary effort and a move that establishes the Indian Cement industry as one of the key players in a circular economy. One of the cement plants in Southern India has been mandated by the state government to co-process shredded plastic and refuse-derived fuel (RDF) available in nearby regions as an alternative fuel in their cement plant. The plant has set a target of 25 % thermal substitution rate (TSR) by RDF in the next five years. Most of the cement plants in India and abroad have achieved high TSR through pre calciner firing. But the cement plant doesn’t have the precalciner and has to achieve this daunting task of 25 % TSR by firing through the main kiln burner. Since RDF is a heterogeneous waste with the change in fuel quality, it is difficult to achieve this task; hence plant has to resort to firing some portion of RDF/plastics at kiln inlet. But kiln inlet has reducing conditions as observed during measurements) under baseline condition. The combustion behavior of RDF of different sizes at different firing locations in riser was studied with the help of a computational fluid dynamics tool. It has been concluded that RDF above 50 mm size results in incomplete combustion leading to CO formation. Moreover, best firing location appears to be in the bottom portion of the kiln riser.

Keywords: kiln inlet, plastics, refuse derived fuel, thermal substitution rate

Procedia PDF Downloads 107

Authors: Zahzouh Zoubir

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The widespread adoption of photovoltaic panel systems for global electricity generation is a prominent trend. Algeria, demonstrating steadfast commitment to strategic development and innovative projects for harnessing solar energy, emerges as a pioneering force in the field. Heat and radiation, being fundamental factors in any solar system, are currently subject to comprehensive studies aiming to discern their genuine impact on crucial elements within photovoltaic systems. This endeavor is particularly pertinent given that solar module performance is exclusively assessed under meticulously defined Standard Test Conditions (STC). Nevertheless, when deployed outdoors, solar modules exhibit efficiencies distinct from those observed under STC due to the influence of diverse environmental factors. This discrepancy introduces ambiguity in performance determination, especially when surpassing test conditions. This article centers on the performance monitoring of an Algerian photovoltaic project, specifically the Oued El Keberite power (OKP) plant boasting a 15 megawatt capacity, situated in the town of Souk Ahras in eastern Algeria. The study elucidates the behavior of a subfield within this facility throughout the year, encompassing various conditions beyond the STC framework. To ensure the optimal efficiency of solar panels, this study integrates crucial factors, drawing on an authentic technical sheet from the measurement station of the OKP photovoltaic plant. Numerical modeling and simulation of a sub-field of the photovoltaic station were conducted using MATLAB Simulink. The findings underscore how radiation intensity and temperature, whether low or high, impact the short-circuit current, open-circuit voltage; fill factor, and overall efficiency of the photovoltaic system.

Keywords: performance monitoring, photovoltaic system, numerical modeling, radiation intensity

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Authors: Dominic Huschke, Rudolf Keil

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New driving functionalities like highly automated driving have a major impact on the electrics/electronics architecture of future vehicles and inevitably lead to higher safety requirements. Partly due to these increased requirements, the vehicle industry is increasingly looking at semiconductor switches as an alternative to conventional melting fuses. The protective functionality of semiconductor switches can be implemented in hardware as well as in software. A current approach discussed in science and industry is the implementation of a model of the protected low voltage power cable on a microcontroller to calculate its temperature. Here, the information regarding the current is provided by the continuous current measurement of the semiconductor switch. The signal to open the semiconductor switch is provided by the microcontroller when a previously defined limit for the temperature of the low voltage power cable is exceeded. A setup for the testing of the described principle for electronic fuse protection of a low voltage power cable is built and successfullyvalidated with experiments afterwards. Here, the evaluation criterion is the deviation of the measured temperature of the low voltage power cable from the specified limit temperature when the semiconductor switch is opened. The analysis is carried out with an assumed ambient temperature as well as with a measured ambient temperature. Subsequently, the experimentally performed investigations are simulated in a virtual environment. The explicit focus is on the simulation of the behavior of the microcontroller with an implemented model of a low voltage power cable in a real-time environment. Subsequently, the generated results are compared with those of the experiments. Based on this, the completely virtual design of the described approach is assumed to be valid.

Keywords: automotive wire harness, electronic fuse protection, low voltage power cable, semiconductor-based fuses, software-based validation

Procedia PDF Downloads 88

Authors: T. Sakamoto, S. Kainuma

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Firstly, in order to examine the influence of the remaining amount of the rust on the coating film durability, the accelerated deterioration tests were carried out. In order to prepare test specimens, uncoated steel plates were corroded by the Salt Spray Test (SST) prior to the accelerated deterioration tests, and then the prepared test specimens were coated by epoxy resin and phthalic acid resin each of which has different gas-barrier performance. As the result, it was confirmed that the under-film corrosion occurred in the area and the adjacency to great quantities of salt exists in the rust, and did not occurred in the specimen which was applied the epoxy resin paint after the surface preparation by the power tool. Secondly, in order to clarify the influence of the corrosive factors on the coating film durability, outdoor exposure tests were conducted for one year on actual steel bridge located at a coastal area. The tests specimens consist of coated corroded plates and the uncoated steel plates, and they were installed on the different structural members of the bridge for one year. From the test results, the uncoated steel plates which were installed on the underside of the member are easily corrosive and had highly correlation with the amount of salt in the rust. On the other hand, the most corrosive under-film steel was the vertical surface of the web plate. Thus, it was confirmed that under-film corrosion rate was not match with corrosion rate of the uncoated steel. Consequently, it is estimated that the main factors of under-film corrosion are gas-barrier property of coating film and corrosive factors such as water vapor and temperature. The salt which significantly corrodes the uncoated steel plate is not directly related to the under-film corrosion.

Keywords: accelerated deterioration test, coating durability, environmental factor, under-film corrosion

Procedia PDF Downloads 342

Authors: George Zhou, Yunchan Chen, Candace Chien

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Kidney replacement therapy is the current standard of care for end-stage renal diseases. In-center or home hemodialysis remains an integral component of the therapeutic regimen. Arteriovenous fistulas (AVF) make up the vascular circuit through which blood is filtered and returned. Naturally, AVF patency determines whether adequate clearance and filtration can be achieved and directly influences clinical outcomes. Our aim was to build a deep learning model for automated AVF stenosis screening based on the sound of blood flow through the AVF. A total of 311 patients with AVF were enrolled in this study. Blood flow sounds were collected using a digital stethoscope. For each patient, blood flow sounds were collected at 6 different locations along the patient’s AVF. The 6 locations are artery, anastomosis, distal vein, middle vein, proximal vein, and venous arch. A total of 1866 sounds were collected. The blood flow sounds are labeled as “patent” (normal) or “stenotic” (abnormal). The labels are validated from concurrent ultrasound. Our dataset included 1527 “patent” and 339 “stenotic” sounds. We show that blood flow sounds vary significantly along the AVF. For example, the blood flow sound is loudest at the anastomosis site and softest at the cephalic arch. Contextualizing the sound with location metadata significantly improves classification performance. How to encode and incorporate categorical metadata is an active area of research1. Herein, we study ordinal (i.e., integer) encoding schemes. The numerical representation is concatenated to the flattened feature vector. We train a vision transformer (ViT) on spectrogram image representations of the sound and demonstrate that using scalar multiples of our integer encodings improves classification performance. Models are evaluated using a 10-fold cross-validation procedure. The baseline performance of our ViT without any location metadata achieves an AuROC and AuPRC of 0.68 ± 0.05 and 0.28 ± 0.09, respectively. Using the following encodings of Artery:0; Arch: 1; Proximal: 2; Middle: 3; Distal 4: Anastomosis: 5, the ViT achieves an AuROC and AuPRC of 0.69 ± 0.06 and 0.30 ± 0.10, respectively. Using the following encodings of Artery:0; Arch: 10; Proximal: 20; Middle: 30; Distal 40: Anastomosis: 50, the ViT achieves an AuROC and AuPRC of 0.74 ± 0.06 and 0.38 ± 0.10, respectively. Using the following encodings of Artery:0; Arch: 100; Proximal: 200; Middle: 300; Distal 400: Anastomosis: 500, the ViT achieves an AuROC and AuPRC of 0.78 ± 0.06 and 0.43 ± 0.11. respectively. Interestingly, we see that using increasing scalar multiples of our integer encoding scheme (i.e., encoding “venous arch” as 1,10,100) results in progressively improved performance. In theory, the integer values do not matter since we are optimizing the same loss function; the model can learn to increase or decrease the weights associated with location encodings and converge on the same solution. However, in the setting of limited data and computation resources, increasing the importance at initialization either leads to faster convergence or helps the model escape a local minimum.

Keywords: arteriovenous fistula, blood flow sounds, metadata encoding, deep learning

Procedia PDF Downloads 63

Authors: Freyedon Ahmadi

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Corporate citizenship is considered as one of the most discussed topics in the developed countries, in which a citizen considers a Corporate just like a usual citizen with every civil right as respectful for corporate as for actual citizens, and in return citizens expect that corporate would pay a reciprocal respect to them. The current study’s purpose is to identify the impact of the current state of corporate citizenship along effective factors on its condition on industrial producing units, in order to find an accession plane for corporate citizenship development. In this study corporate citizenship is studied in four dimensions like legal corporate, economical corporate, ethical corporate and voluntary corporate. Moreover, effective factors’ impact on corporate citizenship is explored based on threefold dimensional model: behavioral, structural, and content factors, as well. In this study, 50 corporate of Food industry and of petrochemical industry, along with 200 selected individuals from directors’ board on Tehran province’s scale with stratified random sampling method, are chosen as actuarial sample. If based on functional goal and compilation methods, the present study is a description of correlation type; questionnaire is used for accumulation of initial Data. For Instrument Validity expert’s opinion is used and structural equations and its reliability is qualified by using Cronbach Alpha. The results of this study indicate that close to 70 percent of under survey corporate have not a good condition in corporate citizenship. And all of structural factors, behavioral factors, contextual factors, have a great deal of impression and impact on the advent corporate citizenship behavior in the producing Units. Among the behavioral factors, social responsibility; among structural factors, organic structure and human centered orientation, medium size, high organizational capacity; and among the contextual factors, the clientele’s positive viewpoints toward corporate had the utmost importance in impression on under survey Producing units.

Keywords: corporate citizenship, structural factors, behavioral factors, contextual factors, producing units

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Authors: Arzu K. Kamberli, Tolga Ulusoy

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Technological developments and the resulting global communication have made the 21st century when large capitals are moved from one end to the other via a button. As a result, the flow of capital inflows has accelerated, and capital inflow has brought with it crisis-related infectiousness. Considering the irrational human behavior, the financial crisis in the world under the influence of the whole world has turned into the basic problem of the countries and increased the interest of the researchers in the reasons of the crisis and the period in which they lived. Therefore, the complex nature of the financial crises and its linearly unexplained structure have also been included in the new discipline, econophysics. As it is known, although financial crises have prediction mechanisms, there is no definite information. In this context, in this study, using the concept of electric field from the electrostatic part of physics, an early econophysical approach for global financial crises was studied. The aim is to define a model that can take place before the financial crises, identify financial fragility at an earlier stage and help public and private sector members, policy makers and economists with an econophysical approach. 2001 Turkey crisis has been assessed with data from Turkish Central Bank which is covered between 1992 to 2007, and for 2001 Argentina crisis, data was taken from IMF and the Central Bank of Argentina from 1997 to 2007. As an econophysical method, an analogy is used between the Gauss's law used in the calculation of the electric field and the forecasting of the financial crisis. The concept of Φ (Financial Flux) has been adopted for the pre-warning of the crisis by taking advantage of this analogy, which is based on currency movements and money mobility. For the first time used in this study Φ (Financial Flux) calculations obtained by the formula were analyzed by Matlab software, and in this context, in 2001 Turkey and Argentina Crisis for Φ (Financial Flux) crisis of values has been confirmed to give pre-warning.

Keywords: econophysics, financial crisis, Gauss's Law, physics

Procedia PDF Downloads 136

Authors: Muhammad Tufail, Jawad Hussain, Hammad Hussain, Imran Hafeez, Naveed Ahmad

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Road safety performance index is a composite index which combines various indicators of road safety into single number. Development of a road safety performance index using appropriate safety performance indicators is essential to enhance road safety. However, a road safety performance index in developing countries has not been given as much priority as needed. The primary objective of this research is to develop a general Road Safety Performance Index (RSPI) for developing countries based on the facility as well as behavior of road user. The secondary objectives include finding the critical inputs in the RSPI and finding the better method of making the index. In this study, the RSPI is developed by selecting four main safety performance indicators i.e., protective system (seat belt, helmet etc.), road (road width, signalized intersections, number of lanes, speed limit), number of pedestrians, and number of vehicles. Data on these four safety performance indicators were collected using observation survey on a 20 km road section of the National Highway N-125 road Taxila, Pakistan. For the development of this composite index, two methods are used: a) Principal Component Analysis (PCA) and b) Equal Weighting (EW) method. PCA is used for extraction, weighting, and linear aggregation of indicators to obtain a single value. An individual index score was calculated for each road section by multiplication of weights and standardized values of each safety performance indicator. However, Simple Average technique was used for weighting and linear aggregation of indicators to develop a RSPI. The road sections are ranked according to RSPI scores using both methods. The two weighting methods are compared, and the PCA method is found to be much more reliable than the Simple Average Technique.

Keywords: indicators, aggregation, principle component analysis, weighting, index score

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Authors: Mahzabin Afroz, Indubhushan Patnaikuni, Srikanth Venkatesan

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It is well-known that fly ash can be used in high volume as a partial replacement of cement to get beneficial effects on concrete. High volume fly ash (HVFA) concrete is currently emerging as a popular option to strengthen by fiber. Although studies have supported the use of fibers with fly ash, a unified model along with the incorporation into finite element software package to estimate the maximum flexural loads need to be developed. In this study, nonlinear finite element analysis of steel fiber reinforced high strength HVFA concrete beam under static loadings was conducted to investigate their failure modes in terms of ultimate load. First of all, the experimental investigation of mechanical properties of high strength HVFA concrete was done and validates with developed numerical model with the appropriate modeling of element size and mesh by ANSYS 16.2. To model the fiber within the concrete, three-dimensional random fiber distribution was simulated by spherical coordinate system. Three types of high strength HVFA concrete beams were analyzed reinforced with 0.5, 1 and 1.5% volume fractions of steel fibers with specific mechanical and physical properties. The result reveals that the use of nonlinear finite element analysis technique and three-dimensional random fiber orientation exhibited fairly good agreement with the experimental results of flexural strength, load deflection and crack propagation mechanism. By utilizing this improved model, it is possible to determine the flexural behavior of different types and proportions of steel fiber reinforced HVFA concrete beam under static load. So, this paper has the originality to predict the flexural properties of steel fiber reinforced high strength HVFA concrete by numerical simulations.

Keywords: finite element analysis, high volume fly ash, steel fibers, spherical coordinate system

Procedia PDF Downloads 120

Authors: Gabriel Wainer

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Modeling and Simulation methods have been used to better analyze the behavior of complex physical systems, and it is now common to use simulation as a part of the scientific and technological discovery process. M&S advanced thanks to the improvements in computer technology, which, in many cases, resulted in the development of simulation software using ad-hoc techniques. Formal M&S appeared in order to try to improve the development task of very complex simulation systems. Some of these techniques proved to be successful in providing a sound base for the development of discrete-event simulation models, improving the ease of model definition and enhancing the application development tasks; reducing costs and favoring reuse. The DEVS formalism is one of these techniques, which proved to be successful in providing means for modeling while reducing development complexity and costs. DEVS model development is based on a sound theoretical framework. The independence of M&S tasks made possible to run DEVS models on different environments (personal computers, parallel computers, real-time equipment, and distributed simulators) and middleware. We will present a historical perspective of discrete-event M&S methodologies, showing different modeling techniques. We will introduce DEVS origins and general ideas, and compare it with some of these techniques. We will then show the current status of DEVS M&S, and we will discuss a technological perspective to solve current M&S problems (including real-time simulation, interoperability, and model-centered development techniques). We will show some examples of the current use of DEVS, including applications in different fields. We will finally show current open topics in the area, which include advanced methods for centralized, parallel or distributed simulation, the need for real-time modeling techniques, and our view in these fields.

Keywords: modeling and simulation, discrete-event simulation, hybrid systems modeling, parallel and distributed simulation

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Authors: Marcio S. da Silva, Jose Mauricio de B. Bezerra, Antonio E. de A. Nogueira

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This paper aims to make a performance analysis of shield wire transmission lines against atmospheric discharges when it is made the option of sectioning the shield wire and verify if the tolerability of the change. As a goal of this work, it was established to make complete modeling of a transmission line in the ATPDraw program with shield wire grounded in all the towers and in some towers. The methodology used to make the proposed evaluation was to choose an actual transmission line that served as a case study. From the choice of transmission line and verification of all its topology and materials, complete modeling of the line using the ATPDraw software was performed. Then several atmospheric discharges were simulated by striking the grounded shield wires in each tower. These simulations served to identify the behavior of the existing line against atmospheric discharges. After this first analysis, the same line was reconsidered with shield wire segmentation. The shielding wire segmentation technique aims to reduce induced losses in shield wires and is adopted in some transmission lines in Brazil. With the same conditions of atmospheric discharge the transmission line, this time with shield wire segmentation was again evaluated. The results obtained showed that it is possible to obtain similar performances against atmospheric discharges between a shield wired line in multiple towers and the same line with shield wire segmentation if some precautions are adopted as verification of the ground resistance of the wire segmented shield, adequacy of the maximum length of the segmented gap, evaluation of the separation length of the electrodes of the insulator spark, among others. As a conclusion, it is verified that since the correct assessment and adopted the correct criteria of adjustment a transmission line with shielded wire segmentation can perform very similar to the traditional use with multiple earths. This solution contributes in a very important way to the reduction of energy losses in transmission lines.

Keywords: atmospheric discharges, ATPDraw, shield wire, transmission lines

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Authors: Arsalan Ansari, Muhammad Dawood Idrees, Maria Hafeez

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Use of mobile phones has been increasing considerably over the past decade. Currently, it is one of the main sources of communication and information. Initially, mobile phones were limited to calls and messages, but with the advent of new technology smart phones were being used for many other purposes including video games. Despite of positive outcomes, addiction to video games on mobile phone has become a leading cause of psychological and physiological problems among many people. Several researchers examined the different aspects of behavior addiction with the use of different scales. Objective of this study is to examine any distinction between mobile game addicted and non-addicted players with the use of electroencephalography (EEG), based upon psycho-physiological indicators. The mobile players were asked to play a mobile game and EEG signals were recorded by BIOPAC equipment with AcqKnowledge as data acquisition software. Electrodes were places, following the 10-20 system. EEG was recorded at sampling rate of 200 samples/sec (12,000samples/min). EEG recordings were obtained from the frontal (Fp1, Fp2), parietal (P3, P4), and occipital (O1, O2) lobes of the brain. The frontal lobe is associated with behavioral control, personality, and emotions. The parietal lobe is involved in perception, understanding logic, and arithmetic. The occipital lobe plays a role in visual tasks. For this study, a 60 second time window was chosen for analysis. Preliminary analysis of the signals was carried out with Acqknowledge software of BIOPAC Systems. From the survey based on CGS manual study 2010, it was concluded that five participants out of fifteen were in addictive category. This was used as prior information to group the addicted and non-addicted by physiological analysis. Statistical analysis showed that by applying clustering analysis technique authors were able to categorize the addicted and non-addicted players specifically on theta frequency range of occipital area.

Keywords: mobile game, addiction, psycho-physiology, EEG analysis

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Authors: Spyridon Komaitis, Christos Koutsarnakis, Evangelos Drosos, Aristotelis Kalyvas

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This study opts to investigate the intrinsic architecture, morphology, and spatial relationship of the subcortical pathways implicated in the connectivity of the motor/premotor cortex and SMA/pre-SMA complex. Twenty normal, adult, formalin-fixed cerebral hemispheres were explored through the fiber micro-dissection technique. Lateral to medial and medial to lateral dissections focused on the area of interest were performed in a tandem manner and under the surgical microscope. We traced the subcortical architecture, spatial relationships, and axonal connectivity of four major pathways: a) the dorsal component of the SLF (SLF-I) was found to reside in the medial aspect of the hemisphere and seen to connect the precuneus with the SMA and pre-SMA complex, b) the frontal longitudinal system (FLS) was consistently encountered as the natural anterior continuation of the SLF-II and SLF-III and connected the premotor and prefrontal cortices c) the fronto-caudate tract (FCT), a fan-shaped tract, was documented to participate in connectivity of the prefrontal and premotor cortices to the head and body of the caudate nucleus and d) the cortico-tegmental tract(CTT) was invariably recorded to subserve the connectivity of the tegmental area with the fronto-parietal cortex. No hemispheric asymmetries were recorded for any of the implicated pathways. Sub-segmentation systems were also proposed for each of the aforementioned tracts. The structural connectivity and functional specialization of motor and premotor areas in the human brain remain vague to this day as most of the available evidence derives either from animal or tractographic studies. By using the fiber-microdissection technique as our main method of investigation, we provide sound structural evidence on the delicate anatomy of the related white matter pathways.

Keywords: neuroanatomy, premotor, motor, connectivity

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Authors: Sherman Ho, Ahmed Cherif Megri

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Headers play a critical role in conveying steam to regulate heating system temperatures. While various materials like steel grades 91 and 92 have been traditionally used for pipes, this research proposes the use of a robust and innovative material, INCONEL Alloy 740H. Boilers in power plant configurations are exposed to cycling conditions due to factors such as daily, seasonal, and yearly variations in weather. These cycling conditions can lead to the deterioration of headers, which are vital components with intricate geometries. Header failures result in substantial financial losses from repair costs and power plant shutdowns, along with significant public inconveniences such as the loss of heating and hot water. To address this issue and seek solutions, a mechanical analysis, as well as a structural analysis, are recommended. Transient analysis to predict heat transfer conditions is of paramount importance, as the direction of heat transfer within the header walls and the passing steam can vary based on the location of interest, load, and operating conditions. The geometry and material of the header are also crucial design factors, and the choice of pipe material depends on its usage. In this context, the heat transfer coefficient plays a vital role in header design and analysis. This research employs ANSYS Fluent, a numerical simulation program, to understand header behavior, predict heat transfer, and analyze mechanical phenomena within the header. Transient simulations are conducted to investigate parameters like heat transfer coefficient, pressure loss coefficients, and heat flux, with the results used to optimize header design.

Keywords: CFD, header, power plant, heat transfer coefficient, simulation using experimental data

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Authors: Andres Bautista, Alicia Porras, Juan P. Casas, Maribel Silva

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The Colombian aeronautical industry has stimulated research in the mechanical behavior of materials under different loading conditions aircrafts are generally exposed during its operation. The Calima T-90 is the first military aircraft built in the country, used for primary flight training of Colombian Air Force Pilots, therefore, it may be exposed to adverse operating situations such as hard landings which cause impact loads on the aircraft that might produce the impact fatigue phenomenon. The Calima T-90 structure is mainly manufactured by composites materials generating assemblies and subassemblies of different components of it. The main method of bonding these components is by using adhesive joints. Each type of adhesive bond must be studied on its own since its performance depends on the conditions of the manufacturing process and operating characteristics. This study aims to characterize the typical adhesive joints of the aircraft under usual loads. To this purpose, the evaluation of the effect of adhesive thickness on the mechanical performance of the joint under quasi-static loading conditions, constant amplitude fatigue and cyclic impact fatigue using single lap-joint specimens will be performed. Additionally, using a double cantilever beam specimen, the influence of the thickness of the adhesive on the crack growth rate for mode I delamination failure, as a function of the critical energy release rate will be determined. Finally, an analysis of the fracture surface of the test specimens considering the mechanical interaction between the substrate (composite) and the adhesive, provide insights into the magnitude of the damage, the type of failure mechanism that occurs and its correlation with the way crack propagates under the proposed loading conditions.

Keywords: adhesive, composites, crack propagation, fatigue

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Authors: Tooran Tavangar, Masoud Hosseinpoor, Jeffrey S. Marshall, Ammar Yahia, Kamal Henri Khayat

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In this study, a four-way coupled CFD-DEM methodology was used to simulate the behavior of concrete pipe flow. Fresh concrete, characterized as a biphasic suspension, features aggregates comprising the solid-suspended phase with diverse particle-size distributions (PSD) within a non-Newtonian cement paste/mortar matrix forming the liquid phase. The fluid phase was simulated using CFD, while the aggregates were modeled using DEM. Interaction forces between the fluid and solid particles were considered through CFD-DEM computations. To capture the viscoelastic characteristics of the suspending fluid, a bi-viscous approach was adopted, incorporating a critical shear rate proportional to the yield stress of the mortar. In total, three diphasic suspensions were simulated, each featuring distinct particle size distributions and a concentration of 10% for five subclasses of spherical particles ranging from 1 to 17 mm in a suspending fluid. The adopted bi-viscous approach successfully simulated both un-sheared (plug flow) and sheared zones. Furthermore, shear-induced particle migration (SIPM) was assessed by examining coefficients of variation in particle concentration across the pipe. These SIPM values were then compared with results obtained using CFD-DEM under the Newtonian assumption. The study highlighted the crucial role of yield stress in the mortar phase, revealing that lower yield stress values can lead to increased flow rates and higher SIPM across the pipe.

Keywords: computational fluid dynamics, concrete pumping, coupled CFD-DEM, discrete element method, plug flow, shear-induced particle migration.

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Authors: Meng H. Lean, Wei-Ping L. Chu

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The effects of ferroelectric nanofiller size, shape, loading, and polarization, on bipolar charge injection, transport, and recombination through amorphous and semicrystalline polymers are studied. A 3D particle-in-cell model extends the classical electrical double layer representation to treat ferroelectric nanoparticles. Metal-polymer charge injection assumes Schottky emission and Fowler-Nordheim tunneling, migration through field-dependent Poole-Frenkel mobility, and recombination with Monte Carlo selection based on collision probability. A boundary integral equation method is used for solution of the Poisson equation coupled with a second-order predictor-corrector scheme for robust time integration of the equations of motion. The stability criterion of the explicit algorithm conforms to the Courant-Friedrichs-Levy limit. Trajectories for charge that make it through the film are curvilinear paths that meander through the interspaces. Results indicate that charge transport behavior depends on nanoparticle polarization with anti-parallel orientation showing the highest leakage conduction and lowest level of charge trapping in the interaction zone. Simulation prediction of a size range of 80 to 100 nm to minimize attachment and maximize conduction is validated by theory. Attached charge fractions go from 2.2% to 97% as nanofiller size is decreased from 150 nm to 60 nm. Computed conductivity of 0.4 x 1014 S/cm is in agreement with published data for plastics. Charge attachment is increased with spheroids due to the increase in surface area, and especially so for oblate spheroids showing the influence of larger cross-sections. Charge attachment to nanofillers and nanocrystallites increase with vol.% loading or degree of crystallinity, and saturate at about 40 vol.%.

Keywords: nanocomposites, nanofillers, electrical double layer, bipolar charge transport

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Authors: Dilek Saritas Atalar, Cansu Alsancak Akbulut, İrem Metin Orta, Feyza Yön, Zeynep Yenen, Joan Grusec

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Objective: The aim of this study was to develop semi-structured Domains of Socialization Interview and its coding manual and to test their psychometric properties. Domains of Socialization Interview was designed to assess maternal awareness regarding effective parenting in five socialization domains (protection, mutual reciprocity, control, guided learning, and group participation) within the framework of the domains-of-socialization approach. Method: A series of two studies were conducted to develop and validate the interview and its coding manual. The pilot study, sampled 13 mothers of preschool-aged children, was conducted to develop the assessment tools and to test their function and clarity. Participants of the main study were 82 Turkish mothers (Xage = 34.25, SD = 3.53) who have children aged between 35-76 months (Xage = 50.75, SD = 11.24). Mothers filled in a questionnaire package including Coping with Children’s Negative Emotions Questionnaire, Social Competence and Behavior Evaluation-30, Child Rearing Questionnaire, and Two Dimensional Social Desirability Questionnaire. Afterward, interviews were conducted online by a single interviewer. Interviews were rated independently by two graduate students based on the coding manual. Results: The relationships of the awareness of effective parenting scores to the other measures demonstrate convergent, discriminant, and predictive validity of the coding manual. Intra-class correlation coefficient estimates were ranged between 0.82 and 0.90, showing high interrater reliability of the coding manual. Conclusion: Taken as a whole, the results of these studies demonstrate the validity and reliability of a new and useful interview to measure maternal awareness regarding effective parenting within the framework of the domains-of-socialization approach.

Keywords: domains of socialization, parenting, interview, assessment

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Authors: Rene Jimenez, Sonia E. Ruiz, Miguel A. Orellana

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On 09/19/2017, a Mw = 7.1 intraslab earthquake occurred in Mexico causing the collapse of about 40 buildings. Many of these were 5- or 6-story buildings with soft first story; so, it is desirable to perform a structural fragility analysis of typical structures representative of those buildings and to propose a reliable structural solution. Here, a typical 5-story building constituted by regular R/C moment-resisting frames in the first story and confined masonry walls in the upper levels, similar to the collapsed structures on the 09/19/2017 Mexico earthquake, is analyzed. Three different structural solutions of the 5-story building are considered: S1) it is designed in accordance with the Mexico City Building Code-2004; S2) then, the column dimensions of the first story corresponding to S1 are reduced, and S3) viscous dampers are added at the first story of solution S2. A number of dynamic incremental analyses are performed for each structural solution, using a 3D structural model. The hysteretic behavior model of the masonry was calibrated with experiments performed at the Laboratory of Structures at UNAM. Ten seismic ground motions are used to excite the structures; they correspond to ground motions recorded in intermediate soil of Mexico City with a dominant period around 1s, where the structures are located. The fragility curves of the buildings are obtained for different values of the maximum inter-story drift demands. Results show that solutions S1 and S3 give place to similar probabilities of exceedance of a given value of inter-story drift for the same seismic intensity, and that solution S2 presents a higher probability of exceedance for the same seismic intensity and inter-story drift demand. Therefore, it is concluded that solution S3 (which corresponds to the building with soft first story and energy dissipation devices) can be a reliable solution from the structural point of view.

Keywords: demand hazard analysis, fragility curves, incremental dynamic analyzes, soft-first story, structural capacity

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Authors: Isaac Martin, Abigail Lark, Sandra Morales, Eric W. Alton, Jane C. Davies

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Objectives: The cystic fibrosis (CF) lung is a unique microbiological niche, wherein harmful bacteria persist for many years despite antibiotic therapy. Pseudomonas aeruginosa (Pa), the major culprit leading to lung decline and increased mortality, thrives in the lungs of patients with CF due to several factors that have been linked with poor antibiotic performance. Our group is investigating alternative therapies including bacteriophage cocktails with which we have previously demonstrated efficacy against planktonic organisms. In this study, we explored the effects of a 4-phage cocktail on Pa grown in two different conditions, intended to mirror the CF lung: a) alongside standard antibiotic treatment in pre-formed biofilms (structures formed by Pa-secreted exopolysaccharides which provide both physical and cell division barriers to antimicrobials and host defenses and b) in an acidic environment postulated to be present in the CF airway due both to the primary defect in bicarbonate secretion and secondary effects of inflammation. Methods: 16 Pa strains from CF patients at the Royal Brompton Hospital were selected based on sensitivity to a) ceftazidime/ tobramycin and b) the phage cocktail in a conventional plaque assay. To assess efficacy of phage in biofilms, 96 well plates with Pa (5x10⁷ CFU/ ml) were incubated in static conditions, allowing adherent bacterial colonies to form for 24 hr. Ceftazidime and tobramycin (both at 2 × MIC) were added, +/- bacteriophage (4x10⁸ PFU/mL) for a further 24 hr. Cell viability and biomass were estimated using fluorescent resazurin and crystal violet assays, respectively. To evaluate the effect of pH, strains were grown planktonically in shaking 96 well plates at pH 6.0, 6.6, 7.0 and 7.5 with tobramycin or phage, at varying concentrations. Cell viability was quantified by fluorescent resazurin assay. Results: For the biofilm assay, treatment groups were compared with untreated controls and expressed as percent reduction in cell viability and biomass. Addition of the 4-phage cocktail resulted in a 1.3-fold reduction in cell viability and 1.7-fold reduction in biomass (p < 0.001) when compared to standard antibiotic treatment alone. Notably, there was a 50 ± 15% reduction in cell viability and 60 ± 12% reduction in biomass (95% CI) for the 4 biofilms demonstrating the most resistance to antibiotic treatment. 83% of strains tested (n=6) showed decreased bacterial killing by tobramycin at acidic pHs (p < 0.01). However, 25% of strains (n=12) showed improved phage killing at acidic pHs (p < 0.05), with none showing the pattern of reduced efficacy at acidic pH demonstrated by tobramycin. Conclusion: The 4-phage anti-Pa cocktail tested against Pa performs well in pre-formed biofilms and in acidic environments; two conditions intended to mimic the CF lung. To our knowledge, these are the first data looking at the effects of subtle pH changes on phage-mediated bacterial killing in the context of Pa infection. These findings contribute to a growing body of evidence supporting the use of nebulised lytic bacteriophage as a treatment in the context of lung infection.

Keywords: biofilm, cystic fibrosis, pH, Pseudomonas aeruginosa, lytic bacteriophage

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Authors: Mohamed Moussaoui

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A series of thirty-one potential inhibitors targeting the epidermal growth factor receptor kinase (EGFR), derived from quinazoline, underwent 3D-QSAR analysis using CoMFA and CoMSIA methodologies. The training and test sets of quinazoline derivatives were utilized to construct and validate the QSAR models, respectively, with dataset alignment performed using the lowest energy conformer of the most active compound. The best-performing CoMFA and CoMSIA models demonstrated impressive determination coefficients, with R² values of 0.981 and 0.978, respectively, and Leave One Out cross-validation determination coefficients, Q², of 0.645 and 0.729, respectively. Furthermore, external validation using a test set of five compounds yielded predicted determination coefficients, R² test, of 0.929 and 0.909 for CoMFA and CoMSIA, respectively. Building upon these promising results, eighteen new compounds were designed and assessed for drug likeness and ADMET properties through in silico methods. Additionally, molecular docking studies were conducted to elucidate the binding interactions between the selected compounds and the enzyme. Detailed molecular dynamics simulations were performed to analyze the stability, conformational changes, and binding interactions of the quinazoline derivatives with the EGFR kinase. These simulations provided deeper insights into the dynamic behavior of the compounds within the active site. This comprehensive analysis enhances the understanding of quinazoline derivatives as potential anti-cancer agents and provides valuable insights for lead optimization in the early stages of drug discovery, particularly for developing highly potent anticancer therapeutics

Keywords: 3D-QSAR, CoMFA, CoMSIA, ADMET, molecular docking, quinazoline, molecular dynamic, egfr inhibitors, lung cancer, anticancer

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Authors: Maria Bercea, Monica Diana Olteanu

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Investigation of polymer systems able to change inside of the body into networks represent an attractive approach, especially when there is a minimally invasive and patient friendly administration. Pharmaceutical formulations based on Pluronic F127 [poly (oxyethylene) (PEO) blocks (70%) and poly(oxypropylene) (PPO) blocks (30%)] present an excellent potential as drug delivery systems. The use of Pluronic F127 alone as gel-forming solution is limited by some characteristics, such as poor mechanical properties, short residence time, high permeability, etc. Investigation of the interactions between the natural and synthetic polymers and surfactants in solution is a subject of great interest from both scientific and practical point of view. As for example, formulations based on Pluronics and chitosan could be used to obtain dual phase transition hydrogels responsive to temperature and pH changes. In this study, different materials were prepared by using poly(vinyl alcohol), chitosan solutions mixed with aqueous solutions of Pluronic F127. The rheological properties of different formulations were investigated in temperature sweep experiments as well as at a constant temperature of 37oC for exploring in-situ gel formation in the human body conditions. In addition, some viscometric investigations were carried out in order to understand the interactions which determine the complex behaviour of these systems. Correlation between the thermodynamic and rheological parameters and phase separation phenomena observed for the investigated systems allowed the dissemination the constitutive response of polymeric materials at different external stimuli, such as temperature and pH. The rheological investigation demonstrated that the viscoelastic moduli of the hydrogels can be tuned depending on concentration of different components as well as pH and temperature conditions and cumulative contributions can be obtained.

Keywords: hydrogel, polymer mixture, stimuli responsive, biomedical applications

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Authors: Koninika Mukherjee, Dilwar Hussain

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Introduction: One of the most prevalent psychopathologies among the youth is social anxiety. The presence of comorbid disorders further complicates diagnosis and treatment. One of the most commonly co-occurring disorders, along with social anxiety, is related to eating behavior. Objective: Identifying the risk and protective factors and the mechanism through which the effect of these disorders might help in treatment and prevention. So, the stated objective of the present study is to investigate the role of fear of negative evaluation and social appearance anxiety in the relationship of parental bonding with social anxiety and comorbid disordered eating. Method: A cross-sectional study was conducted with 411 Indian undergraduates. Data collection was done with the help of self-report measures like the social interaction anxiety scale, parental bonding instrument, brief fear of negative evaluation, social appearance anxiety scale, and the eating attitudes test. SPSS Amos 22.0 version was used for path analyses. Results: Out of the different dimensions of parental bonding, only maternal care and the father’s granting of behavioural freedom proved significant in the development and maintenance of social anxiety and disordered eating behaviour and symptoms. Fear of negative evaluation and social appearance anxiety mediated the impact of the mother’s care on social anxiety and comorbid disordered eating. However, only fear of negative evaluation seemed to mediate the effect of paternal granting of behavioral freedom on social anxiety and comorbid issues. Implications: One of the vital contributions of this study is looking at perceived maternal and paternal bonding separately in the path model. Identifying parenting dimensions significantly related to social anxiety and comorbid disorders can aid in establishing consensus around operational definitions and in the formulation of comprehensive assessments. Future Directions: Future research can include both participant and parental perceptions of parental bonding.

Keywords: social anxiety, disordered eating, fear of negative evaluation, social appearance anxiety

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Authors: Lijuan Li

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Nitric oxide (NO) has become a fascinating entity in biological chemistry over the past few years. It is a gaseous lipophilic radical molecule that plays important roles in several physiological and pathophysiological processes in mammals, including activating the immune response, serving as a neurotransmitter, regulating the cardiovascular system, and acting as an endothelium-derived relaxing factor. NO functions in eukaryotes both as a signal molecule at nanomolar concentrations and as a cytotoxic agent at micromolar concentrations. The latter arises from the ability of NO to react readily with a variety of cellular targets leading to thiol S-nitrosation, amino acid N-nitrosation, and nitrosative DNA damage. Nitric oxide can readily bind to metals to give metal-nitrosyl (M-NO) complexes. Some of these species are known to play roles in biological NO storage and transport. These complexes have different biological, photochemical, or spectroscopic properties due to distinctive structural features. These recent discoveries have spawned a great interest in the development of transition metal complexes containing NO, particularly its iron complexes that are central to the role of nitric oxide in the body. Spectroscopic evidence would appear to implicate species of “Fe(NO)2+” type in a variety of processes ranging from polymerization, carcinogenesis, to nitric oxide stores. Our research focuses on isolation and structural studies of non-heme iron nitrosyls that mimic biologically active compounds and can potentially be used for anticancer drug therapy. We have shown that reactions between Fe(NO)2(CO)2 and a series of imidazoles generated new non-heme iron nitrosyls of the form Fe(NO)2(L)2 [L = imidazole, 1-methylimidazole, 4-methylimidazole, benzimidazole, 5,6-dimethylbenzimidazole, and L-histidine] and a tetrameric cluster of [Fe(NO)2(L)]4 (L=Im, 4-MeIm, BzIm, and Me2BzIm), resulted from the interactions of Fe(NO)2 with a series of substituted imidazoles was prepared. Recently, a series of sulfur bridged iron di nitrosyl complexes with the general formula of [Fe(µ-RS)(NO)2]2 (R = n-Pr, t-Bu, 6-methyl-2-pyridyl, and 4,6-dimethyl-2-pyrimidyl), were synthesized by the reaction of Fe(NO)2(CO)2 with thiols or thiolates. Their structures and properties were studied by IR, UV-vis, 1H-NMR, EPR, electrochemistry, X-ray diffraction analysis and DFT calculations. IR spectra of these complexes display one weak and two strong NO stretching frequencies (νNO) in solution, but only two strong νNO in solid. DFT calculations suggest that two spatial isomers of these complexes bear 3 Kcal energy difference in solution. The paramagnetic complexes [Fe2(µ-RS)2(NO)4]-, have also been investigated by EPR spectroscopy. Interestingly, the EPR spectra of complexes exhibit an isotropic signal of g = 1.998 - 2.004 without hyperfine splitting. The observations are consistent with the results of calculations, which reveal that the unpaired electron dominantly delocalize over the two sulfur and two iron atoms. The difference of the g values between the reduced form of iron-sulfur clusters and the typical monomeric di nitrosyl iron complexes is explained, for the first time, by of the difference in unpaired electron distributions between the two types of complexes, which provides the theoretical basis for the use of g value as a spectroscopic tool to differentiate these biologically active complexes.

Keywords: di nitrosyl iron complex, metal nitrosyl, non-heme iron, nitric oxide

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