Search results for: molecular orbital theory

Authors: Nagarjuna Remalli, Robert Brandt

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Down-sizing of combustion engines in automobiles are prevailed owing to required increase in efficiency. This leads to a stress increment on valve springs, which affects their intended function due to an increase in relaxation. High strength martensitic steels are used for valve spring applications. Recent investigations unveiled that low temperature creep (LTC) in martensitic steels obey a logarithmic creep law. The exhaustion theory links the logarithmic creep behavior to an activation energy which is characteristic for any given time during creep. This activation energy increases with creep strain due to barriers of low activation energies exhausted during creep. The assumption of the exhaustion theory is that the material is inhomogeneous in microscopic scale. According to these assumptions it is anticipated that small obstacles (e. g. ε–carbides) having a wide range of size distribution are non-uniformly distributed in the materials. X-ray diffraction studies revealed the presence of ε–carbides in high strength martensitic steels. In this study, high strength martensitic steels that are crept in the temperature range of 75 – 150 °C were investigated with the aid of a transmission electron microscope for the evidence of an inhomogeneous distribution of obstacles having different size to examine the validation of exhaustion theory.

Keywords: creep mechanisms, exhaustion theory, low temperature creep, martensitic steels

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Authors: Jingjing Huang, Nengwei Li, Guanghua Wei, Jiabin You, Chao Wang, Junliang Zhang

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In this work, molecular dynamics (MD) simulation is applied to analyze the mass transport process in the cathode of proton exchange membrane fuel cell (PEMFC), of which all types of molecules situated in the cathode is considered. a reasonable and effective MD simulation process is provided, and models were built and compared using both Materials Studio and LAMMPS. The mass transport is one of the key issues in the study of proton exchange membrane fuel cells (PEMFCs). In this report, molecular dynamics (MD) simulation is applied to analyze the influence of Nafion ionomer distribution and Pt nano-particle size on mass transport process in the cathode. It is indicated by the diffusion coefficients calculation that a larger quantity of Nafion, as well as a higher equivalent weight (EW) value, will hinder the transport of oxygen. In addition, medium-sized Pt nano-particles (1.5~2nm) are more advantageous in terms of proton transport compared with other particle sizes (0.94~2.55nm) when the center-to-center distance between two Pt nano-particles is around 5 nm. Then mass transport channels are found to be formed between the hydrophobic backbone and the hydrophilic side chains of Nafion ionomer according to the radial distribution function (RDF) curves. And the morphology of these channels affected by the Pt size is believed to influence the transport of hydronium ions and, consequently the performance of PEMFC.

Keywords: cathode catalytic layer, mass transport, molecular dynamics, proton exchange membrane fuel cell

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Authors: Abdelhafez Abdel Hafez

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Dependency theory was developed since 1950s, with economic concerns. It divided the world into two parts, the states of the peripheral (third world countries) and the states of the core (the developed capitalist countries). Another perspective developed to the theory with the implementation of the idea of semi-peripheral states in the new world order. With these divisions (core, peripheral, semi-peripheral) this study aims to develop a concept from the perspective of dependency theory, to understand the nature of the relationship of the U.S. with the Middle East Regions through its relation with Iran, Saudi Arabia, and Turkey. The tested countries (Saudi Arabia, Iran and Turkey) are seeking a foothold and influential role in the region. The paper argued that the U.S. directs its policies toward the region, in the way to guarantee no country of the region will be in semi-peripheral level (that could create competitions or danger on the U.S. interest). Therefore, U.S. policies in the region have varied from declaring war to diplomatic channels and sometimes ignoring. The paper is based on the dependency theory, and other international relations theories used to study the Middle East in the international context.

Keywords: dependency, hegemony, imperialism, middle east

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Authors: Ram V. Mohan, John Rivas-Murillo, Ahmed Mohamed, Wayne D. Hodo

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Cementitious materials, an excellent example of highly complex, heterogeneous material systems, are cement-based systems that include cement paste, mortar, and concrete that are heavily used in civil infrastructure; though commonly used are one of the most complex in terms of the material morphology and structure than most materials, for example, crystalline metals. Processes and features occurring at the nanometer sized morphological structures affect the performance, deformation/failure behavior at larger length scales. In addition, cementitious materials undergo chemical and morphological changes gaining strength during the transient hydration process. Hydration in cement is a very complex process creating complex microstructures and the associated molecular structures that vary with hydration. A fundamental understanding can be gained through multi-scale level modeling for the behavior and properties of cementitious materials starting from the material chemistry level atomistic scale to further explore their role and the manifested effects at larger length and engineering scales. This predictive modeling enables the understanding, and studying the influence of material chemistry level changes and nanomaterial additives on the expected resultant material characteristics and deformation behavior. Atomistic-molecular dynamic level modeling is required to couple material science to engineering mechanics. Starting at the molecular level a comprehensive description of the material’s chemistry is required to understand the fundamental properties that govern behavior occurring across each relevant length scale. Material chemistry level models and molecular dynamics modeling and simulations are employed in our work to describe the molecular-level chemistry features of calcium-silicate-hydrate (CSH), one of the key hydrated constituents of cement paste, their associated deformation and failure. The molecular level atomic structure for CSH can be represented by Jennite mineral structure. Jennite has been widely accepted by researchers and is typically used to represent the molecular structure of the CSH gel formed during the hydration of cement clinkers. This paper will focus on our recent work on the shear and compressive deformation and failure behavior of CSH represented by Jennite mineral structure that has been widely accepted by researchers and is typically used to represent the molecular structure of CSH formed during the hydration of cement clinkers. The deformation and failure behavior under shear and compression loading deformation in traditional hydrated CSH; effect of material chemistry changes on the predicted stress-strain behavior, transition from linear to non-linear behavior and identify the on-set of failure based on material chemistry structures of CSH Jennite and changes in its chemistry structure will be discussed.

Keywords: cementitious materials, deformation, failure, material chemistry modeling

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Authors: Rouhollah Radjabi, Mojtaba Zarei, Elham Sanatgar, Hossein Shouhani

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RAPD molecular markers in order to discrimination of the Iranian native Bombyx mori silkworm breeds were used. DNA extraction using phenol - chloroform was and the qualitative and quantitative measurements of extracted DNA and its dilution, the obtained bands on agarose gel 1.5 percent were marked and analyzed. Results showed that the bands are observed between 250-2500 bp and most bands have been observed as Gilani-orange, the lowest bands observed are Khorasani-lemon. Primer 3 with 100% polymorphism with the highest polymorphism and primer 2 with 61.5 polymorphism had the lowest percentage of polymorphism. Cluster analysis of races and placed them in three main groups, races Gilani - orange, Baghdad and Khorasani -pink if the first group, camel's thorn, Herati - yellow race was alone in the second group and Khorasani – lemon was alone in the third group. The greatest similarity between the races, between Khorasani- pink and Baghdad (0.64). RAPD markers have been determined different silkworm races based on various morphological or economic characteristics except geographic origin.

Keywords: silkworm, molecular marker, RAPD, Iran

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Authors: Jeong-Won Kang

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Graphene, a single-atom sheet, has been considered as the most promising material for making future nanoelectromechanical systems as well as purely electrical switching with graphene transistors. Graphene-based devices have advantages in scaled-up device fabrication due to the recent progress in large area graphene growth and lithographic patterning of graphene nanostructures. Here we investigated its mechanical responses of circular graphene nanoflake under the nanoindentation using classical molecular dynamics simulations. A correlation between the load and the indentation depth was constructed. The nanoindented force in this work was applied to the center point of the circular graphene nanoflake and then, the resonance frequency could be tuned by a nanoindented depth. We found the hardening or the softening of the graphene nanoflake during its nanoindented-deflections, and such properties were recognized by the shift of the resonance frequency. The calculated mechanical parameters in the force vs deflection plot were in good agreement with previous experimental and theoretical works. This proposed schematics can detect the pressure via the deflection change or/and the resonance frequency shift, and also have great potential for versatile applications in nanoelectromechanical systems.

Keywords: graphene, pressure sensor, circular graphene nanoflake, molecular dynamics

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Authors: Qiuhao Chang, Liangliang Huang, Xingru Wu

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In the United States, over 90% of the roads are paved with asphalt. The aging of asphalt is the most serious problem that causes the deterioration of asphalt pavement. Waste cooking oils (WCOs) have been found they can restore the properties of aged asphalt and promote the reuse of aged asphalt pavement. In our previous study, it was found the optimal WCO concentration to restore the aged asphalt sample should be in the range of 10~15 wt% of the aged asphalt sample. After the WCO concentration exceeds 15 wt%, as the WCO concentration increases, some important properties of the asphalt sample can be weakened by the addition of WCO, such as cohesion energy density, surface free energy density, bulk modulus, shear modulus, etc. However, maximizing the utilization of WCO can create environmental and economic benefits. Therefore, in this study, a new idea about using the waste polymer is another additive to restore the WCO modified asphalt that contains a high concentration of WCO (15-25 wt%) is proposed, which has never been reported before. In this way, both waste polymer and WCO can be utilized. The molecular dynamics simulation is used to study the effect of waste polymer on properties of WCO modified asphalt and understand the corresponding mechanism at the molecular level. The radial distribution function, self-diffusion, cohesion energy density, surface free energy density, bulk modulus, shear modulus, adhesion energy between asphalt and aggregate are analyzed to validate the feasibility of combining the waste polymer and WCO to restore the aged asphalt. Finally, the optimal concentration of waste polymer and WCO are determined.

Keywords: reclaim aged asphalt pavement, waste cooking oil, waste polymer, molecular dynamics simulation

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Authors: Sebastian Gerber, Julian Fesel, Christian Zimmer, Pauline Yzombard, Daniel Comparat, Michael Doser

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Molecular anions play a central role in a wide range of fields: from atmospheric and interstellar science, anionic superhalogens to the chemistry of highly correlated systems. However, up to now the synthesis of negative ions in a controlled manner at ultracold temperatures, relevant for the processes in which they are involved, is currently limited to a few Kelvin by supersonic beam expansion followed by resistive, buffer gas or electron cooling in cryogenic environments. We present a realistic scheme for laser cooling of C2- molecules to sub-Kelvin temperatures, which has so far only been achieved for a few neutral diatomic molecules. The generation of a pulsed source of C2- and subsequent laser cooling techniques of C2- molecules confined in a Penning trap are reviewed. Further, laser cooling of one anionic species would allow to sympathetically cool other molecular anions, electrons and antiprotons that are confined in the same trapping potential. In this presentation the status of the experiment and the feasibility of C2- sympathetic Doppler laser cooling, photo-detachment cooling and AC-Stark Sisyphus cooling will be reviewed.

Keywords: antiprotons, anions, cooling of ions and molecules, Doppler cooling, photo-detachment, penning trap, Sisyphus cooling, sympathetic cooling

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Authors: Claudius Peter Van Wyk

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Given the increasingly manifest phenomena, as described in complexity theory, of volatility, uncertainty, complexity and ambiguity (VUCA), Taleb's notion of 'antifragility, has a significant contribution to make to positive psychology applied to wellbeing. Antifragility is argued to be fundamentally different from the concepts of resiliency; as the ability to recover from failure, and robustness; as the ability to resist failure. Rather it describes the capacity to reorganise in the face of stress in such a way as to cope more effectively with systemic challenges. The concept, which has been applied in disciplines ranging from physics, molecular biology, planning, engineering, and computer science, can now be considered for its application in individual human and social wellbeing. There are strong correlations to Antonovsky's model of 'salutogenesis' in which an attitude and competencies are developed of transforming burdening factors into greater resourcefulness. We demonstrate, from the perspective of neuroscience, how technology measuring nervous system coherence can be coupled to acquired psychodynamic approaches to not only identify contextual stressors, utilise biofeedback instruments for facilitating greater coherence, but apply these insights to specific life stressors that compromise well-being. Employing an on-going case study with BMW South Africa, the neurological mapping is demonstrated together with 'reframing' and emotional anchoring techniques from neurolinguistic programming. The argument is contextualised in the discipline of psychoneuroimmunology which describes the stress pathways from the CNS and endocrine systems and their impact on immune function and the capacity to restore homeostasis.

Keywords: antifragility, complexity, neuroscience, psychoneuroimmunology, salutogenesis, volatility

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Authors: Lidija R. Jevrić, Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević

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Quantitative structure-retention relationship (QSRR) analysis was used to predict the chromatographic behavior of s-triazine derivatives by using theoretical descriptors computed from the chemical structure. Fundamental basis of the reported investigation is to relate molecular topological descriptors with chromatographic behavior of s-triazine derivatives obtained by reversed-phase (RP) thin layer chromatography (TLC) on silica gel impregnated with paraffin oil and applied ethanol-water (φ = 0.5-0.8; v/v). Retention parameter (RM0) of 14 investigated s-triazine derivatives was used as dependent variable while simple connectivity index different orders were used as independent variables. The best QSRR model for predicting RM0 value was obtained with simple third order connectivity index (3χ) in the second-degree polynomial equation. Numerical values of the correlation coefficient (r=0.915), Fisher's value (F=28.34) and root mean square error (RMSE = 0.36) indicate that model is statistically significant. In order to test the predictive power of the QSRR model leave-one-out cross-validation technique has been applied. The parameters of the internal cross-validation analysis (r2CV=0.79, r2adj=0.81, PRESS=1.89) reflect the high predictive ability of the generated model and it confirms that can be used to predict RM0 value. Multivariate classification technique, hierarchical cluster analysis (HCA), has been applied in order to group molecules according to their molecular connectivity indices. HCA is a descriptive statistical method and it is the most frequently used for important area of data processing such is classification. The HCA performed on simple molecular connectivity indices obtained from the 2D structure of investigated s-triazine compounds resulted in two main clusters in which compounds molecules were grouped according to the number of atoms in the molecule. This is in agreement with the fact that these descriptors were calculated on the basis of the number of atoms in the molecule of the investigated s-triazine derivatives.

Keywords: s-triazines, QSRR, chemometrics, chromatography, molecular descriptors

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Authors: Ye Xue, Zhenhua Deng

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Objectives: Facial soft tissue thickness (FSTT) data could be obtained from CT scans by measuring the face-to-skull distances at sparsely distributed anatomical landmarks by manually located on face and skull. However, automated measurement using 3D facial and skull models by dense points using open-source software has become a viable option due to the development of computed assisted imaging technologies. By utilizing dense FSTT information, it becomes feasible to generate plausible automated facial approximations. Therefore, establishing a comprehensive and detailed, densely calculated FSTT database is crucial in enhancing the accuracy of facial approximation. Materials and methods: This study utilized head CT scans from 250 Chinese adults of Han ethnicity, with 170 participants originally born and residing in northern China and 80 participants in southern China. The age of the participants ranged from 14 to 82 years, and all samples were divided into five non-overlapping age groups. Additionally, samples were also divided into three categories based on BMI information. The 3D Slicer software was utilized to segment bone and soft tissue based on different Hounsfield Unit (HU) thresholds, and surface models of the face and skull were reconstructed for all samples from CT data. Following procedures were performed unsing MeshLab, including converting the face models into hollowed cropped surface models amd automatically measuring the Hausdorff Distance (referred to as FSTT) between the skull and face models. Hausdorff point clouds were colorized based on depth value and exported as PLY files. A histogram of the depth distributions could be view and subdivided into smaller increments. All PLY files were visualized of Hausdorff distance value of each vertex. Basic descriptive statistics (i.e., mean, maximum, minimum and standard deviation etc.) and distribution of FSTT were analysis considering the sex, age, BMI and birthplace. Statistical methods employed included Multiple Regression Analysis, ANOVA, principal component analysis (PCA). Results: The distribution of FSTT is mainly influenced by BMI and sex, as further supported by the results of the PCA analysis. Additionally, FSTT values exceeding 30mm were found to be more sensitive to sex. Birthplace-related differences were observed in regions such as the forehead, orbital, mandibular, and zygoma. Specifically, there are distribution variances in the depth range of 20-30mm, particularly in the mandibular region. Northern males exhibit thinner FSTT in the frontal region of the forehead compared to southern males, while females shows fewer distribution differences between the northern and southern, except for the zygoma region. The observed distribution variance in the orbital region could be attributed to differences in orbital size and shape. Discussion: This study provides a database of Chinese individuals distribution of FSTT and suggested opening source tool shows fine function for FSTT measurement. By incorporating birthplace as an influential factor in the distribution of FSTT, a greater level of detail can be achieved in facial approximation.

Keywords: forensic anthropology, forensic imaging, cranial facial reconstruction, facial soft tissue thickness, CT, open-source tool

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Authors: Seyedeh Khadijeh. Mirbazel, Masoumeh Arjmandi

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Semantics is a linguistic approach and a scientific stream, and like all scientific streams, it is dynamic. The study of meaning is carried out in the broad semantic collections of words that form the discourse. In other words, meaning is not something that can be found in a word; rather, the formation of meaning is a process that takes place in a discourse as a whole. One of the contemporary semantic theories is Izutsu's Semantic Field Theory. According to this theory, the discovery of meaning depends on the function of words and takes place within the context of language. The purpose of this research is to identify the meaning of the word "Nas" in the discourse of verse 24 of Surah Al-Baqarah, which introduces "Nas" as the firewood of hell, but the translators have translated it as "people". The present research has investigated the semantic structure of the word "Nas" using the aforementioned theory through the descriptive-analytical method. In the process of investigation, by matching the semantic fields of the Quranic word "Nas", this research came to the conclusion that "Nas" implies those persons who have forgotten God and His covenant in believing in His Oneness. For this reason, God called them "Nas (the forgetful)" - the imperfect participle of the noun /næsiwoɔn/ in single trinity of Arabic language, which means “to forget”. Therefore, the intended meaning of "Nas" in the verses that have the word "Nas" is not equivalent to "People" which is a general noun.

Keywords: Nas, people, semantics, semantic field theory.

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Authors: Iftikhar U. Sikder

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This paper illustrates an application of granular computing approach, namely rough set theory in data mining. The paper outlines the formalism of granular computing and elucidates the mathematical underpinning of rough set theory, which has been widely used by the data mining and the machine learning community. A real-world application is illustrated, and the classification performance is compared with other contending machine learning algorithms. The predictive performance of the rough set rule induction model shows comparative success with respect to other contending algorithms.

Keywords: concept approximation, granular computing, reducts, rough set theory, rule induction

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Authors: Hassan Nour, Nouh Mounadi, Oussama Abchir, Belaidi Salah, Samir Chtita

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Cholinesterase enzymes are biological catalysts essential for the transformation of acetylcholine, which is a neurotransmitter implicated in memory and learning, into acetic acid and choline, altering the neurotransmission process in Alzheimer’s disease patients. Therefore, inhibition of cholinesterase enzymes is a relevant strategy for the symptomatic treatment of Alzheimer’s disease. The current investigation aims to explore potential Cholinesterase (ChE) inhibitors through a comprehensive computational approach. Forty-nine phytoconstituents extracted from Cannabis sativa L were in-silico screened using molecular docking, pharmacokinetic and toxicological analysis to evaluate their possible inhibitory effect towards the cholinesterase enzymes. Two phytoconstituents belonging to cannabinoid derivatives were revealed to be promising candidates for Alzheimer therapy by acting as cholinesterase inhibitors. They have exhibited high binding affinities towards the cholinesterase enzymes and showed their ability to interact with key residues involved in cholinesterase enzymatic activity. In addition, they presented good ADMET profiles allowing them to be promising oral drug candidates. Furthermore, molecular dynamics (MD) simulations were executed to explore their interactions stability under mimetic biological conditions and thus support our findings. To corroborate the docking results, the binding free energy corresponding to the more stable ligand-ChE complexes was re-estimated by applying the MM-PBSA method. MD and MM-PBSA studies affirmed that the ligand-ChE recognition is spontaneous reaction leading to stable complexes. The conducted investigations have led to great findings that would strongly guide the pharmaceutical industries towards the rational development of potent anti-Alzheimer agents.

Keywords: alzheimer’s disease, molecular docking, cannabis sativa l, cholinesterase inhibitors

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Authors: O. J. Jesumoroti, Faridoon, R. Klein, K. A. Iobb, D. Mnkadhla, H. C. Hoppe, P. T. Kaye

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The 1, 3-aryl diketo acids (DKA) based agents represent an important class of HIV integrase (IN) strand transfer inhibitors. In other to study the chelating role of the divalent metal ion in the inhibition of IN strand transfer, we designed and synthesized a series of 2-hydroxy-3-oxo-3-phenyl propionate derivatives with the notion that such compounds could interact with the divalent ion in the active site of IN. The synthetic sequence to the desired compounds involves the concept of Doebner knoevenagel condensation, Fischer esterification and ketohydroxylation using neuclophilic re-oxidant; compounds were characterized by their IR, IHNMR, 13CNMR, HRMS spectroscopic data and melting point determination. Also, molecular docking was employed in this study and it was revealed that there is interaction with the active site of the enzyme. However, there is disparity in the corresponding anti-HIV activity determined by the experimental bioassay. These compounds lack potency at low micromolar concentration when compared to the results of the docking studies. Nevertheless, the results of the study suggest modification of the aryl ring with one or two hydroxyl groups to improve the inhibitory activity.

Keywords: anti-HIV-1 integrase, ketohydroxylation, molecular docking, propionate derivatives

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Authors: Tivani Phosa Mashamba-Thompson, Mahmoud E. S. Soliman

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To date, the cause of neurodegeneration is not well understood and diseases that stem from neurodegeneration currently have no known cures. Cathepsin B (CB) enzyme is known to be involved in the production of peptide neurotransmitters and toxic peptides in neurodegenerative diseases (NDs). CA-074Me is a membrane-permeable irreversible selective cathepsin B (CB) inhibitor as confirmed by in vivo studies. Due to the lack of the crystal structure, the binding mode of CA-074Me with the human CB at molecular level has not been previously reported. The main aim of this study is to gain an insight into the binding mode of CB CA-074Me to human CB using various computational tools. Herein, molecular dynamics simulations, binding free energy calculations and per-residue energy decomposition analysis were employed to accomplish the aim of the study. Another objective was to identify novel CB inhibitors based on the structure of CA-074Me using fragment based drug design using scaffold hoping drug design approach. Results showed that two of the designed ligands (hit 1 and hit 2) were found to have better binding affinities than the prototype inhibitor, CA-074Me, by ~2-3 kcal/mol. Per-residue energy decomposition showed that amino acid residues Cys29, Gly196, His197 and Val174 contributed the most towards the binding. The Van der Waals binding forces were found to be the major component of the binding interactions. The findings of this study should assist medicinal chemist towards the design of potential irreversible CB inhibitors.

Keywords: cathepsin B, scaffold hopping, docking, molecular dynamics, binding-free energy, neurodegerative diseases

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Authors: Ezgi Nevruz, Kasirga Yildirak, Ashis SenGupta

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Comparing or ranking risks is the main motivating factor behind the human trait of making choices. Cumulative prospect theory (CPT) is a preference theory approach that evaluates perception and bias in decision making under risk and uncertainty. We aim to investigate the aggregate claims of different risk classes in terms of their comparability and amenability to ordering when the impact of risk perception is considered. For this aim, we prioritize the aggregate claims taken as actuarial risks by using various stochastic ordering relations. In order to prioritize actuarial risks, we use stochastic relations such as stochastic dominance and stop-loss dominance that are proposed in the frame of partial order theory. We take into account the dependency of the individual claims exposed to similar environmental risks. At first, we modify the zero-utility premium principle in order to obtain a solution for the stop-loss premium under CPT. Then, we propose a stochastic stop-loss dominance of the aggregate claims and find a relation between the stop-loss dominance and the first-order stochastic dominance under the dependence assumption by using properties of the familiar as well as some emerging multivariate claim distributions.

Keywords: cumulative prospect theory, partial order theory, risk perception, stochastic dominance, stop-loss dominance

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Authors: Supannika Klangphukhiew, Roongnapa Srichana, Rina Patramanon

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Cortisol has been used as a well-known commercial stress biomarker. A homeostasis response to psychological stress is indicated by an increased level of cortisol produced in hypothalamus-pituitary-adrenal (HPA) axis. Chronic psychological stress contributing to the high level of cortisol relates to several health problems. In this study, the cortisol biosensor was fabricated that mimicked the natural receptors. The artificial antibodies were prepared using molecular imprinted polymer technique that can imitate the performance of natural anti-cortisol antibody with high stability. Cortisol-molecular imprinted polymer (cortisol-MIP) was obtained using the multi-step swelling and polymerization protocol with cortisol as a target molecule combining methacrylic acid:acrylamide (2:1) with bisacryloyl-1,2-dihydroxy-1,2-ethylenediamine and ethylenedioxy-N-methylamphetamine as cross-linkers. Cortisol-MIP was integrated to the sensor. It was coated on the disposable screen-printed carbon electrode (SPCE) for portable electrochemical analysis. The physical properties of Cortisol-MIP were characterized by means of electron microscope techniques. The binding characteristics were evaluated via covalent patterns changing in FTIR spectra which were related to voltammetry response. The performance of cortisol-MIP modified SPCE was investigated in terms of detection range, high selectivity with a detection limit of 1.28 ng/ml. The disposable cortisol biosensor represented an application of MIP technique to recognize steroids according to their structures with feasibility and cost-effectiveness that can be developed to use in point-of-care.

Keywords: stress biomarker, cortisol, molecular imprinted polymer, screen-printed carbon electrode

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Authors: Joseph Ignagni, Rebecca Deen

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In this study, the decision making of the Justices of the United States Supreme Court will be considered in terms of constrained maximization and cognitive-cybernetic theory. This paper will integrate research in such fields as law, psychology, political science, economics and decision-making theory. It will be argued that due to its heavy workload, the Supreme Court may be forced to make decisions in a boundedly rational manner. The ideas and theory put forward here will be considered in the area of the Court’s decisions involving religion. Therefore, the cases involving the U.S. Constitution’s Free Exercise Clause and Establishment Clause will be analyzed.

Keywords: bounded rationality, cognitive-cybernetic, US supreme court, religion

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Authors: Jeff A. Tysinger, Dawn P. Tysinger

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The aim of this paper is to theoretically apply Bowen’s understanding of triangulation and triads to school psychology intern supervision so that it can assist in the conceptualization of the dynamics of intern supervision and provide some key methods to address common issues. The school psychology internship is the capstone experience for the school psychologist in training. It involves three key participants whose relationships will determine the success of the internship.  To understand the potential effect, Bowen’s family systems theory can be applied to the supervision relationship. He describes a way to resolve stress between two people by triangulating or binging in a third person. He applies this to a nuclear family, but school psychology intern supervision requires the marriage of an intern, field supervisor, and university supervisor; thus, setting all up for possible triangulation. The consequences of triangulation can apply to standards and requirements, direct supervision, and intern evaluation. Strategies from family systems theory to decrease the negative impact of supervision triangulation.

Keywords: family systems theory, intern supervision, school psychology training, triangulation

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Authors: Rajkumar N. Ingle

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In this paper, the existence of a solution of nonlinear functional random differential equations of the first order is proved under caratheodory condition. The study of the functional random differential equation has got importance in the random analysis of the dynamical systems of universal phenomena. Objectives: Nonlinear functional random differential equation is useful to the scientists, engineers, and mathematicians, who are engaged in N.F.R.D.E. analyzing a universal random phenomenon, govern by nonlinear random initial value problems of D.E. Applications of this in the theory of diffusion or heat conduction. Methodology: Using the concepts of probability theory, functional analysis, generally the existence theorems for the nonlinear F.R.D.E. are prove by using some tools such as fixed point theorem. The significance of the study: Our contribution will be the generalization of some well-known results in the theory of Nonlinear F.R.D.E.s. Further, it seems that our study will be useful to scientist, engineers, economists and mathematicians in their endeavors to analyses the nonlinear random problems of the universe in a better way.

Keywords: Random Fixed Point Theorem, functional random differential equation, N.F.R.D.E., universal random phenomenon

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Authors: Desta Gebretekle Shiferaw, Balakrishna Kalluraya

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Oxadiazoles and their derivatives with thioether functionalities represent a new and exciting class of physiologically active heterocyclic compounds. Several molecules with these moieties play a vital role in pharmaceuticals because of their diverse biological activities. This paper describes a new class of 1,3,4- oxadiazole-2-thioethers with acetophenone, coumarin, and N-phenyl acetamide residues (S-alkylation), with the hope that the addition of various biologically active molecules will have a synergistic effect on anticancer activity. The structure of the synthesized title compounds was determined by the combined methods of IR, proton-NMR, carbon-13-NMR, and mass spectrometry. Further, all the newly prepared molecules were assessed against their antioxidant activity. Furthermore, four compounds were assessed for their molecular docking interactions and cytotoxicity activity. The synthesized derivatives have shown moderate antioxidant activity compared to the standard BHA. The IC50 of the tilted molecules (11b, 11c, 13b, and 14b) observed for in vitro anti-cancer activities were 11.20, 15.73, 59.61, and 27.66 g/ml at 72-hour treatment time against the A549 cell lines, respectively. The tested compounds' biological evaluation showed that 11b is the most effective molecule in the series.

Keywords: antioxidant activity, cytotoxicity activity, molecular docking, 1, 3, 4-Oxadiazole-2 thioether derivatives

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Authors: Simon Tsipis

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In this study, we propose to analyze Russian foreign policy conduct by applying the theory of Political Realism and the qualitative comparative method of analysis. We find that the paradigm of Political Realism supplies us with significant insights into the sources of contemporary Russian foreign policy conduct since the power factor was and remains an integral element in Russian foreign policies, especially when we apply comparative analysis and compare it with the behavior of its Soviet predecessor. Through the lens of the Realist theory, a handful of Russian foreign policy-making becomes clearer and much more comprehensible.

Keywords: realism, Russia, cold war, Soviet Union, European security

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Authors: Bhuvanesh Baniya

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Alzheimer disease is illnesses that are responsible for neuronal cell death and resulting in lifelong cognitive problems. Due to their unclear mechanism, there are no effective drugs available for the treatment. For a long time, herbal drugs have been used as a role model in the field of the drug discovery process. Holy basil in the Indian medicinal system (Ayurveda) is used for several neuronal disorders like insomnia and memory loss for decades. This study aims to identify active components of holy basil as potential inhibitors for the treatment of Alzheimer disease. To fulfill this objective, the Network pharmacology approach, gene ontology, pharmacokinetics analysis, molecular docking, and molecular dynamics simulation (MDS) studies were performed. A total of 7 active components in holy basil, 12 predicted neurodegenerative targets of holy basil, and 8063 Alzheimer-related targets were identified from different databases. The network analysis showed that the top ten targets APP, EGFR, MAPK1, ESR1, HSPA4, PRKCD, MAPK3, ABL1, JUN, and GSK3B were found as significant target related to Alzheimer disease. On the basis of gene ontology and topology analysis results, APP was found as a significant target related to Alzheimer’s disease pathways. Further, the molecular docking results to found that various compounds showed the best binding affinities. Further, MDS top results suggested could be used as potential inhibitors against APP protein and could be useful for the treatment of Alzheimer’s disease.

Keywords: holy basil, network pharmacology, neurodegeneration, active phytochemicals, molecular docking and simulation

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Authors: Ananya Sharma

Abstract:

International Relations is a discipline of paradoxes. The State is the dominant political institution, with mainstream analysis theorizing the State, but theory remains at best a reactionary monolith. Critical Theorists have been pushing the envelope and to that extent, there has been a clear shift in the dominant discourse away from State-centrism to individuals and group-level behaviour. This paradigm shift has been accompanied with more nuanced conceptualizations of other variables at play–power, security, and trust, to name a few. Yet, the ambit of “what is discussed” remains primarily embedded in realist conceptualizations. With this background in mind, this paper will attempt to understand, juxtapose and evaluate how “order” has been conceptualized in International Relations theory. This paper is a tentative attempt to present a “state of the art” and in the process, set the stage for a deeper study to draw attention to what the author feels is a gaping lacuna in IR theory. The paper looks at how different branches of international relations theory envisage world order and the silences embedded therein. Further, by locating order and disorder inhabiting the same reality along a continuum, alternative readings of world orders are drawn from the critical theoretical traditions, in which various articulations of justice impart the key normative pillar to the world order.

Keywords: global justice, international relations theory, legitimacy, world order

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Authors: Mojtaba Mirmontazemi, Habibollah Dadgar

Abstract:

Bone is the most common metastasis site in some advanced malignancies, such as prostate and breast cancer. Bone metastasis generally indicates fewer prognostic factors in these patients. Different radiological and molecular imaging modalities are used for detecting bone lesions. Molecular imaging including computed tomography, magnetic resonance imaging, planar bone scintigraphy, single-photon emission tomography, and positron emission tomography as noninvasive visualization of the biological occurrences has the potential to exact examination, characterization, risk stratification and comprehension of human being diseases. Also, it is potent to straightly visualize targets, specify clearly cellular pathways and provide precision medicine for molecular targeted therapies. These advantages contribute implement personalized treatment for each patient. Currently, NaF PET/CT has significantly replaced standard bone scintigraphy for the detection of bone metastases. On one hand, 68Ga-PSMA PET/CT has gained high attention for accurate staging of primary prostate cancer and restaging after biochemical recurrence. On the other hand, FDG PET/CT is not commonly used in osseous metastases of prostate and breast cancer as well as its usage is limited to staging patients with aggressive primary tumors or localizing the site of disease. In this article, we examine current studies about FDG, NaF, and PSMA PET/CT images in bone metastases diagnostic utility and assess response to treatment in patients with breast and prostate cancer.

Keywords: skeletal metastases, fluorodeoxyglucose, sodium fluoride, molecular imaging, precision medicine, prostate cancer (68Ga-PSMA-11)

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Authors: Ananya Rajagopal

Abstract:

The study is based on an analysis of qualitative data used to analyze the business performance of entrepreneurs in emerging markets based on core variables such as collective leadership in reference to social entrepreneurship and reverse accountability attributes of stakeholders. In-depth interviews were conducted with 25 emerging enterprises within Mexico across five industrial segments. The study has been conducted focusing on five major research questions, which helped in developing the grounded theory related to reverser accountability. The results of the study revealed that the traditional entrepreneurship model based on an individualistic leadership style is being replaced by a collective leadership model. The study focuses on the leadership styles within social enterprises aimed at enhancing managerial capabilities and competencies, stakeholder values, and entrepreneurial growth. The theoretical motivation of this study has been derived from stakeholder theory and agency theory.

Keywords: reverse accountability, social enterprises, collective leadership, grounded theory, social governance

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Authors: Hind O. Osman, Tilal Elsaman, Bashir A. Yousef, Esraa Elhadi, Aimun A. E. Ahmed, Eyman Mohamed Eltayib, Malik Suliman Mohamed, Magdi Awadalla Mohamed

Abstract:

Epilepsy is the most common neurological condition and cause of substantial morbidity and mortality. In the present study, the molecular hybridization tool was adopted to obtain six Schiff bases of isatin and adamantane-1-carbohydrazide (18–23). Then, their anticonvulsant activity was evaluated using a pentylenetetrazole- (PTZ-) induced seizure model using phenobarbitone as a positive control. Our findings showed that compounds 18–23 provided significant protection against PTZ-induced seizure, and maximum activities were associated with compound 23. Moreover, all investigated compounds increased the latency of induced convulsion and reduced the duration of epilepsy, with compound 23 being the best. Interestingly, most of the synthesized molecules showed a reduction in neurological symptoms and severity of the seizure. Molecular docking studies suggest GABA-A receptor as a potential target, and in silico ADME screening revealed that the pharmaceutical properties of compound 23 are within the specified limit. Thus, compound 23 was identified as a promising candidate that warrants further drug discovery processes.

Keywords: isatin and adamantane, anticonvulsant activity, PTZ-induced seizure, molecular docking

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Authors: Felippe Clemente, Viviani S. Lírio

Abstract:

Brazilian tax evasion is very high. It causes many problems for economics as budget realization, income distribution and no allocation of productive resources. Therefore, the purpose of this article is to use the instrumental game theory to understand tax evasion agents and tax authority in Brazil (Federal Revenue and Federal Police). By means of Game Theory approaches, the main results from considering cases both with and without specialists show that, in a high dropout situation, penalizing taxpayers with either high fines or deprivations of liberty may not be very effective. The analysis also shows that audit and inspection costs play an important role in driving the equilibrium system. This would suggest that a policy of investing in tax inspectors would be a more effective tool in combating non-compliance with tax obligations than penalties or fines.

Keywords: tax evasion, Brazil, game theory, specialists

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Authors: Ela Ari, Aysi̇ma Findikoglu

Abstract:

Consumers’ switching GSM operators’ has been an important research issue since the rise of their competitive offers. Recent research has looked at consumer switching behavior through the theory of planned behavior, but not yet extended the theory with identity, psycho-social and cultural influences within the service context. This research explores an extended version of the theory of planned behavior including social and financial risks and brand loyalty. Moreover, the role of individualism and collectivism at the individual level is investigated in a collectivistic culture that moves toward to individualism due to changing family relationships, use of technology and education. Our preliminary analysis showed that financial risk and vertical individualism prove to be a significant determinant of intention to switch. The study also investigates social risk and intention, subjective norm, perceived behavioral control relationship. The effect of individualism and collectivism and attitudes relationship has been also examined within a service industry. Implications for marketing managers and scholars are also discussed.

Keywords: attitude, individualism, intention, subjective norm

Procedia PDF Downloads 458