Search results for: molecular orbital theory

Authors: C. Jameke

Abstract:

During the cognitivist era in cognitive psychology, a theory of internal rules and symbolic representations was posited as an account of human cognition. This type of cognitive architecture had its heyday during the 1970s and 80s, but it has now been largely abandoned in favour of subsymbolic architectures (e.g. connectionism), non-representational frameworks (e.g. dynamical systems theory), and statistical approaches such as Bayesian theory. In this presentation I describe this changing landscape of research, and comment on the increasing influence of neuroscience on cognitive psychology. I then briefly review a few recent developments in connectionism, and neurocomputation relevant to cognitive psychology, and critically discuss the assumption made by some researchers in these frameworks that higher-level aspects of human cognition are simply emergent properties of massively large distributed neural networks

Keywords: connectionism, emergentism, postocgnitivist, representations, subsymbolic archiitecture

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Authors: Dong Xie, Jun Zhao, Yiming Weng

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One of the challenges in dental cement biomaterials is how to make a restorative with mechanical strengths and wear resistance that are comparable to contemporary dental resin composites. Currently none of the dental cement restoratives has been used in high stress-bearing sites due to their low mechanical strengths and poor wear-resistance. The objective of this study was to synthesize and characterize the poly(alkenoic acid)s with different molecular structures, use these polymers to formulate a dental cement restorative, and study the effect of molecular structures on reaction kinetics, viscosity, and mechanical strengths of the formed polymers and cement restoratives. In this study, poly(alkenoic acid)s with different molecular structures were synthesized. The purified polymers were formulated with commercial Fuji II LC glass fillers to form the experimental cement restoratives. The reaction kinetics was studied via 1HNMR spectroscopy. The formed restoratives were evaluated using compressive strength, diametral tensile strength, flexural strength, hardness and wear-resistance tests. Specimens were conditioned in distilled water at 37 oC for 24 h prior to testing. Fuji II LC restorative was used as control. The results show that the higher the arm number and initiator concentration, the faster the reaction was. It was also found that the higher the arm number and branching that the polymer had, the lower the viscosity of the polymer in water and the lower the mechanical strengths of the formed restorative. The experimental restoratives were 31-53% in compressive strength, 37-55% in compressive modulus, 80-126% in diametral tensile strength, 76-94% in flexural strength, 4-21% in fracture toughness and 53-96% in hardness higher than Fuji II LC. For wear test, the experimental restoratives were only 5.4-13% of abrasive and 6.4-12% of attritional wear depths of Fuji II LC in each wear cycle. The aging study also showed that all the experimental restoratives increased their strength continuously during 30 days, unlike Fuji II LC. It is concluded that polymer molecular structures have significant and positive impact on mechanical properties of dental cement restoratives.

Keywords: dental materials, polymers, strength, biomaterials

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Authors: A. R. Nezamabadi, M. Veiskarami

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This paper studies free vibration of simply supported functionally graded beams with piezoelectric layers based on the first order shear deformation theory. The Young's modulus of beam is assumed to be graded continuously across the beam thickness. The governing equation is established. Resulting equation is solved using the Euler's equation. The effects of the constituent volume fractions, the influences of applied voltage on the vibration frequency are presented. To investigate the accuracy of the present analysis, a compression study is carried out with a known data.

Keywords: mechanical buckling, functionally graded beam, first order shear deformation theory, free vibration

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Authors: Antonio Abatemarco, Francesca Stroffolini

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In the economic literature, Rawls’ Theory of Justice is usually interpreted in a two-stage setting, where a priority to the worst off individual is imposed as a distributive value judgment. In this paper, instead, we model Rawls’ Theory in a three-stage setting, that is, a separating line is drawn between the original position, the educational stage, and the working life. Hence, in this paper, we challenge the common interpretation of Rawls’ Theory of Justice as Fairness by showing that this Theory goes well beyond the definition of a distributive value judgment, in such a way as to embrace efficiency issues as well. In our model, inequalities are shown to be permitted as far as they stimulate a greater effort in education in the population, and so economic growth. To our knowledge, this is the only possibility for the inequality to be ‘bought’ by both the most-, and above all, the least-advantaged individual as suggested by the Difference Principle. Finally, by recalling the old tradition of ‘universal ex-post efficiency’, we show that a unique optimal social contract does not exist behind the veil of ignorance; more precisely, the sole set of potentially Rawls-optimal social contracts can be identified a priori, and partial justice orderings derived accordingly.

Keywords: justice, Rawls, inequality, social contract

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Authors: Saule Mussabekova

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Forensic investigation of human teeth plays an important role in detection of crime, particularly in cases of personal identification of dead bodies changed by putrefactive processes or skeletonized bodies as well as when finding bodies of unknown persons. 152 teeth have been investigated; 85 of them belonged to men and 67 belonged to women taken from alive people of different age. Teeth have been investigated after extraction. Two types of teeth have been investigated: teeth without integrity violation of dental crown and teeth with different degrees of its violation. Additionally, 517 teeth have been investigated that were collected from dead bodies, 252 of which belonged to women and 265 belonged to men, whatever the cause of death with death limitation from 1 month to 20 years. Isohemagglutinating serums and Coliclons of different series have been used for the research of tooth-group specificity by serological methods according to the AB0 system. Standard protocols of different techniques have been used for DNA purification from teeth (by reagent Chelex 100 produced by Bio-Rad using reagent kit 'DNA IQTM System' produced by Promega company (USA) and using columns 'QIAamp DNA Investigator Kit' produced by Qiagen company). Results of comparative forensic investigation of human teeth using serological and molecular genetic methods have shown that use of serological methods for forensic identification is sensible only in cases of preselection prior to the next molecular genetic investigation as well as in cases of impossibility of corresponding genetic investigation for different objective reasons. A number of advantages of methods of molecular genetics in the dental investigation have been marked, particularly in putrefactive changes, in personal identification. Key moments of modern condition of personal identification have been reflected according to dental state. Prospective directions of advance preparation of material have been emphasized for identification of teeth in forensic practice.

Keywords: dental state, forensic identification, molecular genetic analysis, teeth

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Authors: Yuxi Zhu, Zhenqian Chen

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It is of great interest to investigate the thermal properties of non-precious metal catalysts for Proton exchange membrane fuel cell (PEMFC) based on the thermal management requirements. Due to the low symmetry of materials, to accurately obtain the thermal conductivity of materials, it is necessary to obtain the second and third order force constants by combining density functional theory and machine learning interatomic potential. To be specific, the interatomic force constants are obtained by moment tensor potential (MTP), which is trained by the computational trajectory of Ab initio molecular dynamics (AIMD) at 50, 300, 600, and 900 K for 1 ps each, with a time step of 1 fs in the AIMD computation. And then the thermal conductivity can be obtained by solving the Boltzmann transport equation. In this paper, the thermal transport properties of single metal atom catalysts are studied for the first time to our best knowledge by machine-learning interatomic potential (MLIP). Results show that the single metal atom catalysts exhibit anisotropic thermal conductivities and partially exhibit good thermal conductivity. The average lattice thermal conductivities of G-FeN₄, G-CoN₄ and G-NiN₄ at 300 K are 88.61 W/mK, 205.32 W/mK and 210.57 W/mK, respectively. While other single metal atom catalysts show low thermal conductivity due to their low phonon lifetime. The results also show that low-frequency phonons (0-10 THz) dominate thermal transport properties. The results provide theoretical insights into the application of single metal atom catalysts in thermal management.

Keywords: proton exchange membrane fuel cell, single metal atom catalysts, density functional theory, thermal conductivity, machine-learning interatomic potential

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Authors: Pui-Lai To, E-Ping Sung

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With the flourishing development of online shopping, an increasing number of customers see online shopping as an entertaining experience. Because the online consumer has a double identity as a shopper and an Internet user, online shopping should offer hedonic values of shopping and Internet usage. The purpose of this study is to investigate hedonic online shopping motivations from the perspectives of traditional hedonic value and flow theory. The study adopted a focus group interview method, including two online and two offline interviews. Four focus groups of shoppers consisted of online professionals, online college students, offline professionals and offline college students. The results of the study indicate that traditional hedonic values and dimensions of flow theory exist in the online shopping environment. The study indicated that online shoppers seem to appreciate being able to learn things and grow to become competitive achievers online. Comparisons of online hedonic motivations between groups are conducted. This study serves as a basis for the future growth of Internet marketing.

Keywords: flow theory, hedonic motivation, internet shopping

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Authors: Anh T. P. Tran, Harald Von Korflesch

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Entrepreneurial intention play a major role in entrepreneurship academia and practice. The spectrum ranges from the first model of the so-called Entrepreneurial Event, then the Theory of Planned Behavior, the Theory of Planned Behavior Entrepreneurial Model, and the Social Cognitive Career Theory to some typical empirical studies with more or less diverse results. However, little is known so far about the intentions of entrepreneurs in the social areas of venture creation. It is surprising that, since social entrepreneurship is an emerging field with growing importance. Currently, all around the world, there is a big challenge with a lot of urgent soaring social and environmental problems such as poor households, people with disabilities, HIV/AIDS infected people, the lonely elderly, or neglected children, some of them even actual in the Western countries. In addition, the already existing literature on entrepreneurial intentions demonstrates a high level of theoretical diversity in general, especially the missing link to the social dimension of entrepreneurship. Seeking to fill the mentioned gaps in the social entrepreneurial intentions literature, this paper proposes a conceptual model of social entrepreneurial intentions based on the Social Cognitive Career Theory with two main factors influencing entrepreneurial intentions namely self-efficacy and outcome expectation. Moreover, motives, goals and plans do not arise from empty nothingness, but are shaped by interacting with the environment. Hence, personalities (i.e., agreeableness, conscientiousness, extraversion, neuroticism, openness) as well as contextual factors (e.g., role models, education, and perceived support) are also considered as the antecedents of social entrepreneurship intentions.

Keywords: entrepreneurial intention, social cognitive career theory, social entrepreneurial intention, social entrepreneurship

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Authors: C. Labate, M. P. De Santo, G. Lombardo, R. Barberi, M. Lombardo, N. M. Ziebarth

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In the past decades, the importance of corneal biomechanics in the normal and pathological functions of the eye has gained its credibility. In fact, the mechanical properties of biological tissues are essential to their physiological function. We are convinced that an improved understanding of the nanomechanics of corneal tissue is important to understand the basic molecular interactions between collagen fibrils. Ultimately, this information will help in the development of new techniques to cure ocular diseases and in the development of biomimetic materials. Therefore, nanotechnology techniques are powerful tools and, in particular, Atomic Force Microscopy has demonstrated its ability to reliably characterize the biomechanics of biological tissues either at the micro- or nano-level. In the last years, we have investigated the mechanical anisotropy of the human corneal stroma at both the tissue and molecular levels. In particular, we have focused on corneal cross-linking, an established procedure aimed at slowing down or halting the progression of the disease known as keratoconus. We have obtained the first evidence that riboflavin/UV-A corneal cross-linking induces both an increase of the elastic response and a decrease of the viscous response of the most anterior stroma at the scale of stromal molecular interactions.

Keywords: atomic force spectroscopy, corneal stroma, cross-linking, viscoelasticity

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Authors: A. Briseno, A, Zorrilla

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Firms are increasingly responding to social and environmental claims from society. Practices oriented to attend issues such as poverty, work equality, or renewable energy, are being implemented more frequently by firms to address impacts on sustainability. However, questions remain on how the responses of firms vary across industries and regions between the social and the economic objectives. Using concepts from organizational theory and social network theory, this paper aims to create a theoretical framework that explains the internal and external influences that make a firm establish its objective. The framework explains why firms might have a different objective orientation in terms of its economic and social prioritization.

Keywords: organizational identity, social network theory, firm objective, value maximization, social responsibility

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Authors: Masoud Ghermezi

Abstract:

Studying the sheet metals is one of the most important research areas in the field of metal forming due to their extensive applications in the aerospace industries. A useful method for determining the forming limit of these materials and consequently preventing the rupture of sheet metals during the forming process is the use of the forming limit curve (FLC). In addition to specifying the forming limit, this curve also delineates a boundary for the allowed values of strain in sheet metal forming; these characteristics of the FLC along with its accuracy of computation and wide range of applications have made this curve the basis of research in the present paper. This study presents a new model that not only agrees with the results obtained from the above mentioned theory, but also eliminates its shortcomings. In this theory, like in the M-K theory, a thin sheet with an inhomogeneity as a gradient thickness reduction with a sinusoidal function has been chosen and subjected to two-dimensional stress. Through analytical evaluation, ultimately, a governing differential equation has been obtained. The numerical solution of this equation for the range of positive strains (stretched region) yields the results that agree with the results obtained from M-K theory. Also the solution of this equation for the range of negative strains (tension region) completes the FLC curve. The findings obtained by applying this equation on two alloys with the hardening exponents of 0.4 and 0.24 indicate the validity of the presented equation.

Keywords: sheet metal, metal forming, forming limit curve (FLC), M-K theory

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Authors: Andrea Leon, J. M. Florez, P. Vargas

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The effect of hydrogen adsorption on the magnetic properties of fcc Ni has been calculated using the linear-muffin-tin-orbital formalism and using the local-density approximation for the exchange y correlation. The calculations for the ground state show that the sequential addition of hydrogen atoms is found to monotonically reduce the total magnetic moment of the Ni fcc structure, as a result of changes in the exchange-splitting parameter and in the Fermi energy. In order to physically explain the effect of magnetization reduction as the Hydrogen concentration increases, we propose a Stoner impurity model to describe the influence of H impurity on the magnetic properties of Nickel.

Keywords: electronic structure, magnetic properties, Nickel hydride, stoner model

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Authors: K. R. Guna, Aldin Justin Sundararaj, B. C. Pillai, A. N. Subash

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A systematic study has been made for ignition delay times measurement behind a reflected shock wave for the low molecular weight hydrocarbon fuel in argon simulated gas mixtures. The low molecular hydrocarbon fuel–oxygen was diluted with argon for desired concentration is taken for the study. The suitability of the shock tube for measuring the ignition delay time is demonstrated by measuring the ignition delay for the liquefied petroleum gas for equivalence ratios (ф=0.5 & 1) in the temperature range 1150-1650 K. The pressure range was fixed from 5-15 bar. The ignition delay was measured by recording the ignition-induced pressure jump and emission from CH radical simultaneously. From conducting experiments, it was found that the ignition delay time for liquefied petroleum gas reduces with increase in temperature. The shock tube was calibrated for ethane-oxygen gas mixture and the results obtained from this study is compared with the earlier reported values and found to be comparably well suited for the measurement of ignition delay times. The above work was carried out using the shock tube facility at propulsion and high enthalpy laboratory, Karunya University.

Keywords: ignition delay, LPG, reflected shock, shock wave

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Authors: Chih-I. Tsai, Yu-Chien. Lin

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Through experiences of clinical practices, it is discovered that locations on the body at a level of four fingerbreadth above and below the joints are the points at which muscles connect to tendons, and since the muscles and tendons possess opposite characteristics, muscles are full of blood but lack qi, while tendons are full of qi but lack blood, these points on our body become easily blocked. It is proposed that through doing acupuncture or creating localized pressure to the areas four fingerbreadths above and below our joints, with an elastic bandage, we could help the energy, also known as qi, to flow smoothly in our body and further improve our health. Based on the Four Fingers Theory, we understand that human height is 22 four fingerbreadths. In addition, qi and blood travel through 24 meridians, 50 times each day, and they flow through 6 cun with every human breath. We can also understand the average number of human heartbeats is 75 times per minute. And the function of qi-blood circulation system in Traditional Chinese Medicine is the same as the blood circulation in Western Medical Science. Informed by Four Fingers Theory, this study further examined its applications in acupuncture practices. The research question is how Four Fingers Theory proves what has been mentioned in Nei Jing that there are 66 acupoints under a human’s elbow and knee. In responding to the research question, there are 66 acupoints under a human’s elbow and knee. Four Fingers Theory facilitated the creation of the acupuncture naming and teaching system. It is expected to serve as an approachable and effective way to deliver knowledge of acupuncture to the public worldwide.

Keywords: four fingers theory, meridians circulation, 66 acupoints under human elbow and knee, acupuncture

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Authors: Imran Muhammad

Abstract:

The main cause of infectious disease in the modern world is Mycobacterium Tuberculosis (MT). To combat tuberculosis, new and efficient drugs are an urgent need in the modern world. Schif bases are potent for their biological pharmacophore activity. Thus we selected different Vanillin-based Schiff bases for their binding activity against target enzymes of Mycobacterium tuberculosis that is (DprE1 (decaprenyl phosphoryl-β-D-ribose 2′-epimerase), and DNA gyrase subunit-A), using molecular docking. We evaluate the inhibition potential, interaction, and binding mode of these compounds with the target enzymes.

Keywords: schiff bases, tuberculosis, DNA gyrase, DprE1, docking

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Authors: Samy Madbouly

Abstract:

The relaxation behavior of biorenewable castor oil-based polyurethane-lignin thin films synthesized in homogenous waterborne dispersions was investigated as a function of concentration at different temperatures and frequencies using broadband dielectric relaxation spectroscopy (BDRS). The molecular dynamics of the glass relaxation process and the local relaxation process of the PU-LS thin films were studied over a wide range of temperatures (-70 to 30 ℃) and frequencies (5 × 10−2 to 0.5 × 107 Hz) for different lignin concentration. Four relaxation processes have been observed namely; ?-, β-, γ-relaxations and ionic conductivity for pure castor oil-based PU and castor oil-lignin-based PU thin films at different temperatures and frequencies ranges. The Vogel-Fulcher-Tammann equation was found to be well described the temperature dependence of the characteristic relaxation times of the ?-relaxation process. However, on the other hand, the molecular dynamics of both β- and γ-relaxation processes were given by the Arrhenius equation. The incorporation of lignin into the castor oil-based PU significantly increased the glass transition temperature and primitivity of the thin films. In addition, the broadness, intensity, and molecular dynamics of the only observed ?-relaxation process were found to be strongly dependent on lignin concentration.

Keywords: castor oil, lignin, polyurethane, dielectric, dispersions

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Authors: I. McAndrew, K. L. Witcher, E. Navarro

Abstract:

This paper presents the theory and application of low-speed flight for unmanned aerial vehicles when subjected to surface environmental conditions such as ice on the leading edge and upper surface. A model was developed and tested in a wind tunnel to see how theory compares with practice at various speed including take-off, landing and operational applications where head winds substantially alter parameters. Furthermore, a comparison is drawn with maned operations and how that this subject is currently under-supported with accurate theory or knowledge for designers or operators to make informed decision or accommodate individual applications. The effects of ice formation for lift and drag are determined for a range of different angles of attacks.

Keywords: aerodynamics, environmental influences, glide path ratio, unmanned vehicles

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Authors: Tianji Jiang

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Habermas' definition of public sphere is a classical and well-regarded theory of the formation of public opinions, laying the foundation for many researches on public opinions and public media. In recent decades, public media have been changing rapidly as social media are gaining increasing importance. However, the occurrence of group polarization on social media, which is a hot issue today, is challenging Habermas' theory of the public sphere. This article reviews the public sphere theory and studies group polarization and social media. It proposes ideas on how to understand group polarization within the public sphere and comes up with some suggestions and ideas to reduce polarization on social media.

Keywords: public sphere, social media, group polarization, echo chamber, public opinion

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Authors: Mera-Martínez Daniela

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Dendropsophus minutus, is a species distributed in South America including the slopes of the Andes, the Amazon basin, forests of southeastern Brazil and in Guyana where tropical forests are characteristic. The relationship of amphibians found in this locality is evidenced by molecular markers, with the objective of analyzing if the geographic distance is influencing the structure of the populations of D. minutus in Guyana; we analyzed 65 sequences from the 3 localities of Guyana where haplotype networks, Mantel Test and phylogeny were realized to know the influence. It was evidenced that there is a haplotypic difference in the locality of Guyana compared to Suriname and French Guyana, but this does not have a correlation with the geographic distance, but this one can be influenced by the conditions of the places.

Keywords: phylogeography, Dendropsophus, geographic distance, molecular markers

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Authors: Panagiotis Kosmas, Panayiotis Zaphiris

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Embodied Cognition (EC) as a learning paradigm is based on the idea of an inseparable link between body, mind, and environment. In recent years, the advent of theoretical learning approaches around EC theory has resulted in a number of empirical studies exploring the implementation of the theory in education. This systematic literature overview identifies the mainstream of EC research and emphasizes on the implementation of the theory across learning environments. Based on a corpus of 43 manuscripts, published between 2013 and 2017, it sets out to describe the range of topics covered under the umbrella of EC and provides a holistic view of the field. The aim of the present review is to investigate the main issues in EC research related to the various learning contexts. Particularly, the study addresses the research methods and technologies that are utilized, and it also explores the integration of body into the learning context. An important finding from the overview is the potential of the theory in different educational environments and disciplines. However, there is a lack of an explicit pedagogical framework from an educational perspective for a successful implementation in various learning contexts.

Keywords: embodied cognition, embodied learning, education, technology, schools

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Authors: Van Tran Thi Thuy, Dukjoon Kim

Abstract:

A series of pH- and thermosensitive poly(N-isopropyl acrylamide-co-acrylic acid) were synthesized by radical polymerization and grafted on poly succinimide backbones. The poly succinimide derivatives synthesized were coated on iron oxide magnetic nanoparticles for potential applications in drug delivery systems with theranostic and molecular imaging. The structure of polymer shell was confirmed by FT-IR, H-NMR spectroscopies. Its thermal behavior was tested by UV-Vis spectroscopy. The particle size and its distribution are measured by dynamic light scattering (DLS) and transmission electron microscope (TEM). The mean diameter of the core-shell structure is from 20 to 80 nm.

Keywords: magnetic, nano, PNIPAM, polysuccinimide

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Authors: Tao Peng

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This paper presents a holistic model of political economy based on Daoism – the foundational philosophy of classical Chinese epistemology. Daoism is both comprehensive and subtle in its manifestations and applications in all aspects of nature and society. Based on Daoist creation theory of the universe, life theory and five element functioning theory, a holistic model in economics with minimal assumptions and independent of ideology are constructed. Under this framework, different schools of economics, such as neo-liberal, Marxism, and Austrian school, are explored and shed new light on. Economic and financial predictions can be realized in applications to Qi Men Dun Jia. This framework can provide guidelines and inspirations to economic modelling, economic policies formulation and strategy development and guide society towards a more sustainable future.

Keywords: daoism, economics, holistic, philosophy

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Authors: K. Ali, M. F. Qamar, M. A. Zaman, M. Younus, I. Khan, S. Ehtisham-ul-Haque, R. Tamkeen, M. I. Rashid, Q. Ali

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This study centers on molecular identification of Haemonchus contortus and isolation of Benz-imidazoles (BZ) resistant strains. Different abattoirs’ of two geographic regions of Punjab (Pakistan) were frequently visited for the collection of worms. Out of 1500 (n=1500) samples that were morphologically confirmed as H. contortus, 30 worms were subjected to molecular procedures for isolation of resistant strains. Resistant worms (n=8) were further subjected to DNA gene sequencing. Bio edit sequence alignment editor software was used to detect the possible mutation, deletion, replacement of nucleotides. Genetic diversity was noticed and genetic variation existing in β-tubulin isotype 1 of the H. contortus population of small ruminants of different regions considered in this study. H. contortus showed three different type of genetic sequences. 75%, 37.5%, 25% and 12.5% of the studied samples showed 100% query cover and identity with isolates and clones of China, UK, Australia and other countries, respectively. Interestingly the neighbor countries such as India and Iran haven’t many similarities with the Pakistani isolates. Thus, it suggests that population density of same genetic makeup H. contortus is scattered worldwide rather than clustering in a single region.

Keywords: Haemonchus contortus, Benzimidazole resistant, β-tubulin-1 gene, abattoirs

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Authors: I. McAndrew, K. L. Witcher, E. Navarro

Abstract:

This paper presents the theory and application of low speed flight for unmanned aerial vehicles when subjected to surface environmental conditions such as ice on the leading edge and upper surface. A model was developed and tested in a wind tunnel to see how theory compares with practice at various speed including take-off, landing and operational applications where head winds substantially alter parameters. Furthermore, a comparison is drawn with maned operations and how that this subject is currently under supported with accurate theory or knowledge for designers or operators to make informed decision or accommodate individual applications. The effects of ice formation for lift and drag are determined for a range of different angles of attacks.

Keywords: aerodynamics, low speed flight, unmanned vehicles, environmental influences

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Authors: Sergio Alejandro Cuevas, Catherine Etchebest, Fernando Luis Barroso Da Silva

Abstract:

The flavivirus genus has several organisms responsible for generating various diseases in humans. Special in Brazil, Zika (ZIKV), Dengue (DENV) and Yellow Fever (YFV) viruses have raised great health concerns due to the high number of cases affecting the area during the last years. Diagnostic is still a difficult issue since the clinical symptoms are highly similar. The understanding of their common structural/dynamical and biomolecular interactions features and differences might suggest alternative strategies towards differential serological diagnostics and therapeutic intervention. Due to their immunogenicity, the primary focus of this study was on the ZIKV, DENV and YFV non-structural proteins 1 (NS1) protein. By means of computational studies, we calculated the main physical chemical properties of this protein from different strains that are directly responsible for the biomolecular interactions and, therefore, can be related to the differential infectivity of the strains. We also mapped the electrostatic differences at both the sequence and structural levels for the strains from Uganda to Brazil that could suggest possible molecular mechanisms for the increase of the virulence of ZIKV. It is interesting to note that despite the small changes in the protein sequence due to the high sequence identity among the studied strains, the electrostatic properties are strongly impacted by the pH which also impact on their biomolecular interactions with partners and, consequently, the molecular viral biology. African and Asian strains are distinguishable. Exploring the interfaces used by NS1 to self-associate in different oligomeric states, and to interact with membranes and the antibody, we could map the strategy used by the ZIKV during its evolutionary process. This indicates possible molecular mechanisms that can explain the different immunological response. By the comparison with the known antibody structure available for the West Nile virus, we demonstrated that the antibody would have difficulties to neutralize the NS1 from the Brazilian strain. The present study also opens up perspectives to computationally design high specificity antibodies.

Keywords: zika, biomolecular interactions, electrostatic interactions, molecular mechanisms

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Authors: Zainab Al-Maamari, Yassir Dinar

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The orbit space of an irreducible representation of a finite group is a variety with the ring of invariant polynomials as a coordinate ring. The invariant ring is a polynomial ring if and only if the representation is a reflection representation. Boris Dubrovin shows that the orbits spaces of irreducible real reflection representations acquire the structure of polynomial Frobenius manifolds. Dubrovin's method was also used to construct different examples of Frobenius manifolds on certain reflection representations. By successfully applying Dubrovin’s method on non-polynomial invariant rings of linear representations of dicyclic groups, it gives some results that magnify the relation between invariant theory and Frobenius manifolds.

Keywords: invariant ring, Frobenius manifold, inversion, representation theory

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Authors: Haw-Long Lee, Win-Jin Chang, Yu-Ching Yang

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In the paper, the coupled equation of motion for the dynamic displacement of a fullerene moving in a (10,10) single-walled carbon nanotube (SWCNT) is derived using nonlocal Timoshenko beam theory, including the effects of rotary inertia and shear deformation. The effects of confined stiffness between the fullerene and nanotube, foundation stiffness, and nonlocal parameter on the dynamic behavior are analyzed using the Runge-Kutta Method. The numerical solution is in agreement with the analytical result for the special case. The numerical results show that increasing the confined stiffness and foundation stiffness decrease the dynamic displacement of SWCNT. However, the dynamic displacement increases with increasing the nonlocal parameter. In addition, result using the Euler beam theory and the Timoshenko beam theory are compared. It can be found that ignoring the effects of rotary inertia and shear deformation leads to an underestimation of the displacement.

Keywords: single-walled carbon nanotube, nanoparticle delivery, Nonlocal Timoshenko beam theory, Runge-Kutta Method, Van der Waals force

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Authors: Radoslav Stojchevski, Leonid Poretsky, Dimiter Avtanski

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Proinflammatory cytokines play an important role in cancer initiation and progression by mediating the intracellular communication between the cancer cells and tumor microenvironment. Increased tumor growth causing reduced oxygen concentration and oxygen pressure commonly result in hypoxia. Mechanistically, hypoxia is characterized by stabilization and nuclear translocation of hypoxia-inducible factor 1 alpha (HIF-1α) followed by propagation of molecular pathway cascade involving multiple downstream targets. Cobalt(II) chloride (CoCl₂) is commonly used to mimic hypoxia in experimental conditions since it directly induces the expression of HIF-1α. The aim of the present study was to investigate the in vitro effects and the molecular mechanisms by which hypoxia regulates the cytokine secretory profile of breast cancer cells. As a model for this study, we used several breast cancer cell lines bearing various molecular characteristics and metastatic potential (MDA-MB-231 (clauding low, ER-/PR-/HER²⁻), MCF-7 (luminal A, ER⁺/PR⁺/HER²⁻), and BT-474 (liminal B, ER⁺/PR⁺/HER²⁺)). We demonstrated that breast cancer cells secrete numerous cytokines and cytokine ligands, including interleukins, chemokines, and growth factors. Treatment with CoCl₂significantly modulated the breast cancer cells' cytokine expression in a concentration- and time-dependent manner. These effects were mediated via activation of several signaling pathways (JNK/SAPK1, NF-κB, STAT5A/B, and Erk/MAPK1/2). Taken together, the present data define some of the molecular mechanisms by which hypoxia affects the breast cancer cells' cytokine secretory profile, thus contributing to the development of novel therapies for metastatic breast cancer.

Keywords: breast cancer, cytokines, cobalt(II) chloride (CoCl₂), hypoxia

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Authors: Abu Afree Andalib, M. Mezbah Uddin, M. Rafiur Rahman, M. Abir Hossain, Rajia Sultana Kamol

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This paper deals with the analysis of flow past the marine turbine blade which is designed by using the blade element theory and momentum theory for the purpose of using in the field of renewable energy. The designed blade is analyzed for various parameters using FSI module of Ansys. Computational Fluid Dynamics is used for the study of fluid flow past the blade and other fluidic phenomena such as lift, drag, pressure differentials, energy dissipation in water. Finite Element Analysis (FEA) module of Ansys was used to analyze the structural parameter such as stress and stress density, localization point, deflection, force propagation. Fine mesh is considered in every case for more accuracy in the result according to computational machine power. The relevance of design, search and optimization with respect to complex fluid flow and structural modeling is considered and analyzed. The relevancy of design and optimization with respect to complex fluid for minimum drag force using Ansys Adjoint Solver module is analyzed as well. The graphical comparison of the above-mentioned parameter using CFD and FEA and subsequently FSI technique is illustrated and found the significant conformity between both the results.

Keywords: blade element theory, computational fluid dynamics, finite element analysis, fluid-structure interaction, momentum theory

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Authors: Tiago Sampaio, André Vasconcelos, Bruno Fragoso

Abstract:

The Normalized Systems Theory, which is designed to be applied to software architectures, provides a set of theorems, elements and rules, with the purpose of enabling evolution in Information Systems, as well as ensuring that they are ready for change. In order to make that possible, this work’s solution is to apply the Normalized Systems Theory to the domain of enterprise architectures, using Archimate. This application is achieved through the adaptation of the elements of this theory, making them artifacts of the modeling language. The theorems are applied through the identification of the viewpoints to be used in the architectures, as well as the transformation of the theory’s encapsulation rules into architectural rules. This way, it is possible to create normalized enterprise architectures, thus fulfilling the needs and requirements of the business. This solution was demonstrated using the Portuguese Public Procurement System. The Portuguese government aims to make this system as fair as possible, allowing every organization to have the same business opportunities. The aim is for every economic operator to have access to all public tenders, which are published in any of the 6 existing platforms, independently of where they are registered. In order to make this possible, we applied our solution to the construction of two different architectures, which are able of fulfilling the requirements of the Portuguese government. One of those architectures, TO-BE A, has a Message Broker that performs the communication between the platforms. The other, TO-BE B, represents the scenario in which the platforms communicate with each other directly. Apart from these 2 architectures, we also represent the AS-IS architecture that demonstrates the current behavior of the Public Procurement Systems. Our evaluation is based on a comparison between the AS-IS and the TO-BE architectures, regarding the fulfillment of the rules and theorems of the Normalized Systems Theory and some quality metrics.

Keywords: archimate, architecture, broker, enterprise, evolvable systems, interoperability, normalized architectures, normalized systems, normalized systems theory, platforms

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