Search results for: molecular orbital theory

Authors: Nicodemus M. J. Mbwambo, Yu-Shan Sun, Murali Sitaraman, Joan Krone

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This paper presents a generic data abstraction that captures a navigable tree position. The mathematical modeling of the abstraction encapsulates the current tree position, which can be used to navigate and modify the tree. The encapsulation of the tree position in the data abstraction specification avoids the use of explicit references and aliasing, thereby simplifying verification of (imperative) client code that uses the data abstraction. To ease the tasks of such specification and verification, a general tree theory, rich with mathematical notations and results, has been developed. The paper contains an example to illustrate automated verification ramifications. With sufficient tree theory development, automated proving seems plausible even in the absence of a special-purpose tree solver.

Keywords: automation, data abstraction, maps, specification, tree, verification

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Authors: Amanda M. Tadini, Houssam Hajjoul, Gustavo Nicolodelli, Stéphane Mounier, Célia R. Montes, Débora M. B. P. Milori

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Soil organic matter (SOM) plays an important role in maintaining soil productivity and accounting for the promotion of biological diversity. The main components of the SOM are the humic substances which can be fractionated according to its solubility in humic acid (HA), fulvic acids (FA) and humin (HU). The determination of the chemical properties of organic matter as well as its interaction with metallic species is an important tool for understanding the structure of the humic fractions. Fluorescence spectroscopy has been studied as a source of information about what is happening at the molecular level in these compounds. Specially, soils of Amazon region are an important ecosystem of the planet. The aim of this study is to understand the molecular and structural composition of HA samples from Spodosol of Amazonia using the fluorescence Emission-Excitation Matrix (EEM) and Time Resolved Fluorescence Spectroscopy (TRFS). The results showed that the samples of HA showed two fluorescent components; one has a more complex structure and the other one has a simpler structure, which was also seen in TRFS through the evaluation of each sample lifetime. Thus, studies of this nature become important because it aims to evaluate the molecular and structural characteristics of the humic fractions in the region that is considered as one of the most important regions in the world, the Amazon.

Keywords: Amazonian soil, characterization, fluorescence, humic acid, lifetime

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Authors: Bijan Gillani, Roya Gillani

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The purpose of this paper is to propose a pedagogical model where engineering provides the interconnection to integrate the other topics of science, technology, engineering, and mathematics. The author(s) will first present a brief discussion of cognitive theory and then derive an integrated pedagogy to use engineering and technology, such as drones, sensors, camera, iPhone, radio waves as the nexus to an integrated curriculum development for the other topics of STEM. Based on this pedagogy, one example developed by the author(s) called “Drones and Environmental Science,” will be presented that uses a drone and related technology as an appropriate instructional delivery medium to apply Piaget’s cognitive theory to create environments that promote the integration of different STEM subjects that relate to environmental science.

Keywords: cogntive theories, drone, environmental science, pedagogy

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Authors: Jiaoya Huang, Jianghong Liu

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This paper endeavors to comprehend and scrutinize the entrepreneurial development process within Chinese cultural and creative small and medium-sized enterprises (SMEs), as well as the factors that impinge on entrepreneurs' recognition and exploitation of entrepreneurial opportunities from the vantage point of institutional theory. The study is centered around three key research questions: namely, the drivers and impediments for entrepreneurs to identify opportunities within three prominent Chinese cultural and creative regions and the influence of institutional facets on the exploitation and recognition of opportunities within the cultural industry. Adopting a qualitative interpretivist research paradigm, a comparative multiple case study design is utilized. Semi-structured interviews will be carried out with founders and mid-level professionals of SMEs in Beijing, Shanghai, and Guangzhou, which are chosen in accordance with specific criteria. The data will be analyzed through an inductive thematic approach. Anticipatedly, this research will contribute to bridging the research gap in the nexus between institutional theory and entrepreneurial opportunities within the context of cultural and creative industries.

Keywords: entrepreneurial opportunities, cultural and creative industries, institutional theory, Chinese SMEs

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Authors: Desouky Abd El Haleem, Sahar Zaki

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This work was conducted to develop a one-step multiplex PCR system for rapid, sensitive, and specific detection of three different bacterial pathogens, Escherichia coli, Pseudomonas aeruginosa, and Salmonella spp, directly in wastewater without prior isolation on selective media. As a molecular confirmatory test after isolation of the pathogens by classical microbiological methods, PCR-RFLP of their amplified 16S rDNA genes was performed. It was observed that the developed protocols have significance impact in the ability to detect sensitively, rapidly and specifically the three pathogens directly in water within short-time, represents a considerable advancement over more time-consuming and less-sensitive methods for identification and characterization of these kinds of pathogens.

Keywords: multiplex PCR, bacterial pathogens, Escherichia coli, Pseudomonas aeruginosa, Salmonella spp.

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Authors: Robyn L. Curran, Joanne R. Naidoo, Gugu Mchunu

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Along with the increasing awareness of human trafficking, is the acknowledgement that it is no longer just a social problem but also a significant public health problem that requires both increased knowledge and the specialist equipping of aftercare providers such as nurses who care for human trafficking survivors. Current discourse regarding aftercare of human trafficking survivors, is that approaches do not clearly explain the function or content of aftercare and what aftercare entails. Although psychological and medical aftercare are emphasized as important components, little practical attention is devoted to what these components actually involve and the effectiveness of current practice in aftercare. Review of the literature on the processes that take place from aftercare to empowerment, revealed the need for emphasis to be placed on the voices of survivors concerning their liberation from oppression. The aim of the study was to develop a theory for aftercare of human trafficking survivors, through analyzing the experiences of survivors and aftercare providers in shelters in three provinces in South Africa. Through using a Straussian grounded theory approach, the researcher developed a theory to inform care of human trafficking survivors in low resource settings using the voice of the survivors and those experienced in direct care of human trafficking survivors. Four human trafficking survivors and three aftercare providers from three shelters in three provinces in South Africa were individually interviewed in order for the theory to emerge. The findings of the study elicited a theoretical model of the renewed self, and the conditions that facilitate this process in care of human trafficking survivors. The process that human trafficking survivors navigate to empowerment require mutual collaboration of the aftercare provider and survivor as the survivor awakens vision, confronts reality, re-salvages autonomy and liberates self. Psychological resilience of the survivor facilitates the transition to renewed self. The recommendations of this study may improve the nursing care provided to human trafficking survivors and equip professionals with knowledge and skills to promote the process of renewing self for survivors.

Keywords: aftercare, aftercare providers, grounded theory, human trafficking survivors

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Authors: Nino M. Pizarro

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To the author’s knowledge, despite the written documents about Marist spirituality/charism, nothing has been done concerning a clear theoretical framework that highlights Marist spirituality/charism from the perspective or lived experience of the lay Marists of St. Marcellin Champagnat. The participants of the study are the lay Marist - educators who are from Marist Schools in the Philippines. Since the study would like to find out the respondents’ own concepts and meanings about Marist spirituality/charism, qualitative methodology is considered the approach to be used in the study. In particular, the study will use the qualitative methods of Barney Glaser. The theory will be generated systematically from data collection, coding and analyzing through memoing, theoretical sampling, sorting and writing and using the constant comparative method. The data collection method that will be employed in this grounded theory research is the in-depth interview that is semi-structured and participant driven. Data collection will be done through snowball sampling that is purposive. The study is considering to come up with a theoretical framework that will help the lay Marists to deepen their understanding of the Marist spirituality/charism and their vocation as lay partners of the Marist Brothers of the Schools.

Keywords: grounded theory, Lay Marists, lived experience, Marist spirituality/charism

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Authors: Hyery Kang, Dong-Yeun Koh, Yun-Ho Ahn, Huen Lee

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Determination of the behavior of clathrate hydrate with inhibitor in the THz region will provide useful information about hydrate plug control in the upstream of the oil and gas industry. In this study, terahertz time-domain spectroscopy (THz-TDS) revealed the inhibition of the THF clathrate hydrate system with dosage of polyvinylpyrrolidone (PVP) with three different molecular weights. Distinct footprints of phase transition in the THz region (0.4–2.2 THz) were analyzed and absorption coefficients and real part of refractive indices are obtained in the temperature range of 253 K to 288 K. Along with the optical properties, ring breathing and stretching modes for different molecular weights of PVP in THF hydrate are analyzed by Raman spectroscopy.

Keywords: clathrate hydrate, terahertz spectroscopy, tetrahydrofuran, inhibitor

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Authors: Seyedmajid Mehrnia, Maximilan Kuhr, Peter F. Pelz

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Molecular Dynamics (MD) simulation is a proven method to inspect behaviours of lubricant oils in nano-scale gaps. However, most MD simulations on tribology have been performed with atomically smooth walls to determine wall slip and friction properties. This study will investigate the effect of porosity, specifically nano-porous walls, on wall slip properties of hydrocarbon oils confined between two walls in a Couette flow. Different pore geometries will be modelled to investigate the effect on wall slip and bulk shear. In this paper, the Polyalphaolefin (PAO) molecules are confined to a stationary and a moving wall. A hybrid force field consisting of different potential energy functions was employed in this MD simulation. Newton’s law defines how those forces will influence the atoms' movements. The interactions among surface atoms were simulated with an Embedded Atom Method (EAM) potential function which can represent the characteristics of metallic arrangements very strongly. We implemented NERD forcefield for intramolecular potential energy function. Also, Lennard-Jones potential was employed for nonbonded intermolecular interaction.

Keywords: slip length, molecular dynamics, critical shear rate, Couette flow

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Authors: Yang Geng, Anqi Zhao

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The misreading theory of Harold Bloom provides a new diachronic perspective as an approach to the consistency between rhetoric of digital technology, dynamic movement of digital images and uncertain meaning of text. Reinterpreting the diachroneity of 'intertextuality' in the context of misreading theory extended the range of the 'intermediality' of transmedia to the intense tension between digital images and symbolic images throughout history of images. With the analogy between six categories of revisionary ratios and six steps of digital transformation, digital rhetoric might be illustrated as a linear process reflecting dynamic, intensive relations between digital moving images and original static images. Finally, it was concluded that two-way framework of the rhetoric of transformation of digital images and reversed served as a renarrative structure to revive static images by reconnecting them with digital moving images.

Keywords: rhetoric, digital art, intermediality, misreading theory

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Authors: A. Gün Güneş

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This study aims to explicate the functionality of the responsibility to protect (R2P) in terms of order and justice within the context of the main traditions of the English School theory. The conflicts in Libya and Syria and the response of the international society to these crises are analyzed in the pluralism-solidarism dichotomy of the English School. In this regard, the intervention under R2P in Libya exemplifies the solidaristic side emphasizing justice, while the non-intervention in Syria exemplifies the pluralistic side emphasizing order. This study discusses the cases of Libya and Syria on the basis of Great Powers.

Keywords: English school theory, international society, order, justice, responsibility to protect

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Authors: Syed Asif Hassan, Syed Atif Hassan

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Multidrug-resistant Tuberculosis (MDR-TB) is an infection caused by the resistant strains of Mycobacterium tuberculosis that do not respond either to isoniazid or rifampicin, which are the most important anti-TB drugs. The increase in the occurrence of a drug-resistance strain of MTB calls for an intensive search of novel target-based therapeutics. In this context LprG (Rv1411c) a lipoprotein from MTB plays a pivotal role in the immune evasion of Mtb leading to survival and propagation of the bacterium within the host cell. Therefore, a machine learning method will be developed for generating a computational model that could predict for a potential anti LprG activity of the novel antituberculosis compound. The present study will utilize dataset from PubChem database maintained by National Center for Biotechnology Information (NCBI). The dataset involves compounds screened against MTB were categorized as active and inactive based upon PubChem activity score. PowerMV, a molecular descriptor generator, and visualization tool will be used to generate the 2D molecular descriptors for the actives and inactive compounds present in the dataset. The 2D molecular descriptors generated from PowerMV will be used as features. We feed these features into three different classifiers, namely, random forest, a deep neural network, and a recurring neural network, to build separate predictive models and choosing the best performing model based on the accuracy of predicting novel antituberculosis compound with an anti LprG activity. Additionally, the efficacy of predicted active compounds will be screened using SMARTS filter to choose molecule with drug-like features.

Keywords: antituberculosis drug, classifier, machine learning, molecular descriptors, prediction

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Authors: Laurence Doremus

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Freud as the builder of psychoanalysis as a discipline had created the science with Carl Gustav Jung (1875-1961), a psychiatry specialist from Zurich who was very important in the Freudian theory. The knowledge about the foundation of psychoanalysis is often focused on the influence of the works from Breuer or Charcot in the Freudian praxis, at least at the beginning of his career, and Jung's influence is often under-estimated. The paper focuses on the importance of the Jungian contributions in Freud's theories at the beginning of the creation of the discipline in the 1910s. We often meet Jungian schools on the first hand and Freudian schools, on the other hand in the academic field, but the Freudian field has to admit the importance of the Jungian theories in Freudian science. And also, the dialectical energy which appears in the letters exchanged between both of the fathers of psychoanalysis is important to understand the foundations of Freud Theory. That's why the paper will analyze in detail the correspondence between them in an epistemological and historical approach. Effectively the letters were translated and published (in French but also in English and other languages) lately in history and are still not well knew by the researchers in the psychoanalytical field. We well explain how Freud was helped by Jung despite his desire to build the theory. We analyze how the second topic named 'unconscious, preconscious, and conscious', is the result of the first topic that Jung built with Freud. The paper is a contribution to the knowledge we should have about the intense friendship between the two protagonists.

Keywords: Carl Gustav Jung, correspondence, Freud's letters, psychoanalytic theory

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Authors: Harry G. Segal

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The idea of the “self” has been essential ever since the early modern period in western culture, especially since the development of psychotherapy, but advances in neuroscience and cognitive theory challenge traditional notions of the self. More specifically, neuroanatomists have found no location of “the self” in the brain; instead, consciousness has been posited to be a rapid combination of perception, memory, anticipation of future events, and judgment. In this paper, a theoretical model is presented to address these neuroanatomical findings and to revise the historical understanding of “selfhood” in the practice of psychotherapy.

Keywords: the self, psychotherapy, the self and the brain

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Authors: Chih-Ping Chen

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Despite the increasing popularity of and interest in mobile games, there has been little research that evaluates gender differences in users’ actual preferences for mobile game content, and the factors that influence entertainment and mobile-learning habits. To fill this void, this study examines different gender users’ experience of mobile English learning game adoption in order to identify the areas of development in Taiwan, using Uses and Gratification Theory, Expectation Confirmation Theory and experiential value. The integration of these theories forms the basis of an extended research concept. Users’ responses to questions about cognitive perceptions, confirmation, gratifications and continuous use were collected and analyzed with various factors derived from the theories.

Keywords: expectation confirmation theory, experiential value, gender difference, mobile game, uses and gratification

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Authors: M. R. Ghasemi, R. Ghiasi, H. Varaee

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Surrogate model has received increasing attention for use in detecting damage of structures based on vibration modal parameters. However, uncertainties existing in the measured vibration data may lead to false or unreliable output result from such model. In this study, an efficient approach based on Monte Carlo simulation is proposed to take into account the effect of uncertainties in developing a surrogate model. The probability of damage existence (PDE) is calculated based on the probability density function of the existence of undamaged and damaged states. The kriging technique allows one to genuinely quantify the surrogate error, therefore it is chosen as metamodeling technique. Enhanced version of ideal gas molecular movement (EIGMM) algorithm is used as main algorithm for model updating. The developed approach is applied to detect simulated damage in numerical models of 72-bar space truss and 120-bar dome truss. The simulation results show the proposed method can perform well in probability-based damage detection of structures with less computational effort compared to direct finite element model.

Keywords: probability-based damage detection (PBDD), Kriging, surrogate modeling, uncertainty quantification, artificial intelligence, enhanced ideal gas molecular movement (EIGMM)

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Authors: Cara DiGirolamo

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In his 2017 Ph.D. thesis, script doctor David Baboulene presented a theory of fiction in which differences in the knowledge states between participants in a literary experience, including reader, author, and characters, create many story elements, among them suspense, expectations, subtext, theme, metaphor, and allegory. This theory can be adjusted and modeled by incorporating a formal pragmatic approach that understands narrative as a speech act with a conversational function. This approach requires both the Speaker and the Listener to be understood as participants in the discourse. It also uses theories of cooperativity and the QUD to identify the existence of implicit questions. This approach predicts that what an effective literary narrative must do: provide a conversational context early in the story so the reader can engage with the text as a conversational participant. In addition, this model incorporates schema theory. Schema theory is a cognitive model for learning and processing information about the world and transforming it into functional knowledge. Using this approach can extend the QUD model. Instead of describing conversation as a form of information gathering restricted to question-answer sets, the QUD can include knowledge modeling and understanding as a possible outcome of a conversation. With this model, Baboulene’s “Knowledge Gaps” can provide real insight into storytelling as a conversational move, and extend the QUD to be able to simply and effectively apply to a more diverse set of conversational interactions and also to narrative texts.

Keywords: literature, speech acts, QUD, literary theory

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Authors: Devi Eka Septiyani Arifin, Jrjeng Ruan

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As an approach to manipulate the performance of polymer thin film, epitaxy crystallization within polymer blends of poly(vinylidene fluoride) (PVDF) and its copolymer poly(vinylidene fluoride-trifluoroethylene) P(VDF-TrFE) was studied in this research, which involves the competition between phase separation and crystal growth of constitutive semicrystalline polymers. The unique piezoelectric feature of poly(vinylidene fluoride) crystalline phase is derived from the packing of molecular chains in all-trans conformation, which spatially arranges all the substituted fluorene atoms on one side of the molecular chain and hydrogen atoms on the other side. Therefore, the net dipole moment is induced across the lateral packing of molecular chains. Nevertheless, due to the mutual repulsion among fluorene atoms, this all-trans molecular conformation is not stable, and ready to change above curie temperature, where thermal energy is sufficient to cause segmental rotation. This research attempts to explore whether the epitaxial interactions between piezoelectric crystals and crystal lattice of hexamethylbenzene (HMB) crystalline platelet is able to stabilize this metastable all-trans molecular conformation or not. As an aromatic crystalline compound, the melt of HMB was surprisingly found able to dissolve the poly(vinylidene fluoride), resulting in homogeneous eutectic solution. Thus, after quenching this binary eutectic mixture to room temperature, subsequent heating or annealing processes were designed to explore the involve phase separation and crystallization behavior. The phase transition behaviors were observed in-situ by X-ray diffraction and differential scanning calorimetry (DSC). The molecular packing was observed via transmission electron microscope (TEM) and the principles of electron diffraction were brought to study the internal crystal structure epitaxially developed within thin films. Obtained results clearly indicated the occurrence of heteroepitaxy of PVDF/PVDF-TrFE on HMB crystalline platelet. Both the concentration of poly(vinylidene fluoride) and the mixing ratios of these two constitutive polymers have been adopted as the influential factors for studying the competition between the epitaxial crystallization of PVDF and P(VDF-TrFE) on HMB crystalline. Furthermore, the involved epitaxial relationship is to be deciphered and studied as a potential factor capable of guiding the wide spread of piezoelectric crystalline form.

Keywords: epitaxy, crystallization, crystalline platelet, thin film and mixing ratio

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Authors: E. Fredrick Rice

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Over the past three decades, a substantial body of academic literature has asserted that the pressure to maintain household income can negatively affect the personal well-being of breadwinners. Given that scholars have failed to thoroughly explore this phenomenon with breadwinners who are also business owners, theory has been underdeveloped in the entrepreneurial context. To identify the most appropriate theories to apply to entrepreneurs, the current paper utilized two approaches. First, a comprehensive bibliographic analysis was conducted focusing on works at the intersection of breadwinner status and well-being. Co-authorship and journal citation patterns highlighted relative resource theory as a boundary spanning approach with promising applications in the entrepreneurial space. To build upon this theory, regression analysis was performed using data from the Panel Study of Entrepreneurial Dynamics (PSED). Empirical results showed evidence for the effects of breadwinner status and household income on entrepreneurial well-being. Further, the findings suggest that it is not merely income or job status that predicts well-being, but one’s relative financial contribution compared to that of one’s non-breadwinning organizationally employed partner. This paper offers insight into how breadwinner status can be studied in relation to the entrepreneurial personality.

Keywords: breadwinner, entrepreneurship, household income, well-being.

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Authors: Betty Johanna Garzon Rozo, Jonathan Crook, Fernando Moreira

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Operational risk losses are heavy tailed and are likely to be asymmetric and extremely dependent among business lines/event types. We propose a new methodology to assess, in a multivariate way, the asymmetry and extreme dependence between severity distributions, and to calculate the capital for Operational Risk. This methodology simultaneously uses (i) several parametric distributions and an alternative mix distribution (the Lognormal for the body of losses and the Generalized Pareto Distribution for the tail) via extreme value theory using SAS®, (ii) the multivariate skew t-copula applied for the first time for operational losses and (iii) Bayesian theory to estimate new n-dimensional skew t-copula models via Markov chain Monte Carlo (MCMC) simulation. This paper analyses a newly operational loss data set, SAS Global Operational Risk Data [SAS OpRisk], to model operational risk at international financial institutions. All the severity models are constructed in SAS® 9.2. We implement the procedure PROC SEVERITY and PROC NLMIXED. This paper focuses in describing this implementation.

Keywords: operational risk, loss distribution approach, extreme value theory, copulas

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Authors: Hamid Khachab, Yamani Abdelkafi, Mouna Barhmi

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The epitaxial growth has great important in the fabricate of the new semi-conductors devices and upgrading many factors, such as the quality of crystallization and efficiency with their deferent types and the most effective epitaxial technique is the molecular beam epitaxial. The MBE growth modeling allows to confirm the experiments results out by atomic beam and to analyze the microscopic phenomena. In of our work, we determined the growth processes specially the ZnSe epitaxial technique by Kinetic Monte Carlo method and we also give observations that are made in real time at the growth temperature using reflection high energy electron diffraction (RHEED) and photoemission current.

Keywords: molecular beam epitaxy, II-VI, morpholy, photoemission, RHEED, simulation, kinetic Monte Carlo, ZnSe

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Authors: O. Squillace, R. L. Thompson

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Migration of small molecules to, and across the surface of polymer matrices is a little-studied problem with important industrial applications. Tackifiers in adhesives, flavors in foods and binding agents in paints all present situations where the function of a product depends on the ability of small molecules to migrate through a polymer matrix to achieve the desired properties such as softness, dispersion of fillers, and to deliver an effect that is felt (or tasted) on a surface. It’s been shown that the chemical and molecular structure, surface free energies, phase behavior, close environment and compatibility of the system, influence the migrants’ motion. When differences in behavior, such as occurrence of segregation to the surface or not, are observed it is then of crucial importance to identify and get a better understanding of the driving forces involved in the process of molecular migration. In this aim, experience is meant to be allied with theory in order to deliver a validated theoretical and computational toolkit to describe and predict these phenomena. The systems that have been chosen for this study aim to address the effect of polarity mismatch between the migrants and the polymer matrix and that of a second migrant over the first one. As a non-polar resin polymer, polyvinyl acetate is used as the material to which more or less polar migrants (sorbitol, carvone, octanoic acid (OA), triacetin) are to be added. Through contact angle measurement a surface excess is seen for sorbitol (polar) mixed with PVAc as the surface energy is lowered compare to the one of pure PVAc. This effect is increased upon the addition of carvon or triacetin (non-polars). Surface micro-structures are also evidenced by atomic force microscopy (AFM). Ion beam analysis (Nuclear Reaction Analysis), supplemented by neutron reflectometry can accurately characterize the self-organization of surfactants, oligomers, aromatic molecules in polymer films in order to relate the macroscopic behavior to the length scales that are amenable to simulation. The nuclear reaction analysis (NRA) data for deuterated OA 20% shows the evidence of a surface excess which is enhanced after annealing. The addition of 10% triacetin, as a second migrant, results in the formation of an underlying layer enriched in triacetin below the surface excess of OA. The results show that molecules in polarity mismatch with the matrix tend to segregate to the surface, and this is favored by the addition of a second migrant of the same polarity than the matrix. As studies have been restricted to materials that are model supported films under static conditions in a first step, it is also wished to address the more challenging conditions of materials under controlled stress or strain. To achieve this, a simple rig and PDMS cell have been designed to stretch the material to a defined strain and to probe these mechanical effects by ion beam analysis and atomic force microscopy. This will make a significant step towards exploring the influence of extensional strain on surface segregation, flavor release in cross-linked rubbers.

Keywords: polymers, surface segregation, thin films, molecular migration

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Authors: Magda Cepeda, Frances Hodgson, Ann Jopson

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There are different barriers people face when choosing to cycle for commuting purposes. This study examined the role of psycho-social factors predicting the intention to cycle to commute in Mexico City. An extended version of the theory of planned behaviour was developed and utilized with a simple random sample of 401 road users. We applied exploratory and confirmatory factor analysis and after identifying five factors, a structural equation model was estimated to find the relationships among the variables. The results indicated that cycling attributes, attitudes to cycling, social comparison and social image and prestige were the most important factors influencing intention to cycle. Although the results from this study are specific to Mexico City, they indicate areas of interest to transportation planners in other regions especially in those cities where intention to cycle its linked to its perceived image and there is political ambition to instigate positive cycling cultures. Moreover, this study contributes to the current literature developing applications of the Theory of Planned Behaviour.

Keywords: cycling, latent variable model, perception, theory of planned behaviour

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Authors: Fadi Awawdeh

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In this work, we highlight the key concepts in using semigroup theory as a methodology used to construct efficient formulas for solving inverse problems. The proposed method depends on some results concerning integral equations. The experimental results show the potential and limitations of the method and imply directions for future work.

Keywords: identification problems, semigroup theory, methods for inverse problems, scientific computing

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Authors: Samar M. Alqhtani, Suhuai Luo, Brian Regan

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Data fusion technology can be the best way to extract useful information from multiple sources of data. It has been widely applied in various applications. This paper presents a data fusion approach in multimedia data for event detection in twitter by using Dempster-Shafer evidence theory. The methodology applies a mining algorithm to detect the event. There are two types of data in the fusion. The first is features extracted from text by using the bag-ofwords method which is calculated using the term frequency-inverse document frequency (TF-IDF). The second is the visual features extracted by applying scale-invariant feature transform (SIFT). The Dempster - Shafer theory of evidence is applied in order to fuse the information from these two sources. Our experiments have indicated that comparing to the approaches using individual data source, the proposed data fusion approach can increase the prediction accuracy for event detection. The experimental result showed that the proposed method achieved a high accuracy of 0.97, comparing with 0.93 with texts only, and 0.86 with images only.

Keywords: data fusion, Dempster-Shafer theory, data mining, event detection

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Authors: Shittu Akinpelu, Issac Popoola

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The compound NbRhGe has been predicted to be a semiconductor with excellent mechanical properties. It is an indirect band gap material. The potential of NbRhGe for non-volatile data storage via element addition is being studied using the Density Functional Theory (DFT). Preliminary results on the electronic and magnetic properties are suggestive for their application in spintronic.

Keywords: half-metals, Heusler compound, semiconductor, spintronic

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Authors: Meryem Imane Babaghayou, Abdelhafidi Asma

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This study deals with the ageing of Blown extruded films of low-density polyethylene (LDPE), used for greenhouse covering. The LDPE have been subjected to climatic ageing in a sub-Saharan facility at Laghouat (Algeria) with direct exposure to sun. The microstructural changes in the films were analyzed by IRFT for different states of ageing. The mechanical characterization was performed on a uniaxial tensile apparatus. The mechanical properties such as Young's modulus, strain at break, and stress at break have been followed for different states of exposure time (0 to 6 months). The Climatic ageing of LDPE films shows the effect of ageing on the microstructural Plan which leads to: i) To an oxidation of the molecular chains. ii) To the formation of cross-linkings and breaking chains, which both of them are responsible for the mechanical behavior’s modifications of the material. Cross-links are in favor of strengthening of the mechanical properties at break (the increase of σr and εr). In other side, the chains breaking leads to a decrease of these properties. The increase in the Young's modulus also seems to be related to those structural changes since the cross-links increase the average molecular weight. Branchings and tangles are favorable pairs for the ductile nature of the material. And in other side, the chains breaking reduces the average molecular weight and therefore promotes the stiffening (following to morphological changes) so the material becomes fragile. The post-mortem analysis of the samples shows that the mechanical stress has an effect on the molecular structure of the material. Although if quantitatively the concentrations of different chemical species exchanges, from a quantitative point of view only the unsaturations raises the polemics of a possible microstructural modification induced by mechanical stress applied during the tensile test. Also, we recommend a more rigorous analysis with other means of investigation.

Keywords: low-density polyethylene, ageing, mechanical properties, IRTF

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Authors: Fakhrosadat Sajjadian

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The majority of deaths in cancer patients are caused by distant metastasis. Breast cancer shows a unique spread pattern, often affecting bone, liver, lung, and brain. Breast cancer can be categorized into various subtypes according to gene expression patterns, and these subtypes exhibit specific preferences for organs where metastasis occurs. Breast tumors with luminal characteristics have a preference for spreading to the bone, whereas basal-like breast cancer (BLBC) shows a tendency to metastasize to the lungs. Still, the mechanisms behind this particular pattern of metastasis in organs have yet to be fully understood. In this evaluation, we will outline the latest progress in molecular signaling pathways and treatment methods for breast cancer lung metastasis.

Keywords: lung cancer, liver cancer, diagnosis, BLBC, metastasis

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Authors: Yuanhao Chang, Senbo Xiao, Zhiliang Zhang, Jianying He

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The role of nanoparticles (NPs) in enhanced oil recovery (EOR) is being increasingly emphasized. In this study, the motion of NPs and local stress distribution of tapped oil droplet/nanofluid in nanochannels are studied with coarse-grained modeling and molecular dynamic simulations. The results illustrate three motion patterns for NPs: hydrophilic NPs are more likely to adsorb on the channel and stay near the three-phase contact areas, hydrophobic NPs move inside the oil droplet as clusters and more mixed NPs are trapped at the oil-water interface. NPs in each pattern affect the flow of fluid and the interfacial thickness to various degrees. Based on the calculation of atomistic stress, the characteristic that the higher value of stress occurs at the place where NPs aggregate can be obtained. Different occurrence patterns correspond to specific local stress distribution. Significantly, in the three-phase contact area for hydrophilic NPs, the local stress distribution close to the pattern of structural disjoining pressure is observed, which proves the existence of structural disjoining pressure in molecular dynamics simulation for the first time. Our results guide the design and screen of NPs for EOR and provide a basic understanding of nanofluid applications.

Keywords: local stress distribution, nanoparticles, enhanced oil recovery, molecular dynamics simulation, trapped oil droplet, structural disjoining pressure

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Authors: Misbah Khan, Jian Wen, Muhammad Asif Shakoori

Abstract:

The Organic Rankine Cycle (ORC) plays an important role in converting low-temperature heat sources into electrical power by using refrigerants as working fluids. The thermophysical properties of working fluids are essential for designing ORC. HFO-1336mzz(Z) (cis-1,1,1,4,4,4-hexafluoro-2-butene) considered as working fluid and have almost 99% low GWP and relatively same thermophysical properties used as a replacement of HFC-245fa (1,1,1,3,3-pentafluoro-propane). The environmental, safety, healthy and thermophysical properties of HFO-1336mzz(Z) are needed to use it in a practical system. In this paper, Molecular dynamics simulations were used to investigate the Homogeneous condensation, thermophysical and structural properties of HFO-1336mzz(Z) and HFC-245fa. The effect of various temperatures and pressures on thermophysical properties and condensation was extensively investigated. The liquid densities and isobaric heat capacities of this refrigerant was simulated at 273.15K to 353.15K temperatures and pressure0.5-4.0MPa. The simulation outcomes were compared with experimental data to validate our simulation method. The mean square displacement for different temperatures was investigated for dynamical analysis. The variations in potential energies and condensation rate were simulated to get insight into the condensation process. The radial distribution function was simulated at the micro level for structural analysis and revealed that the phase transition of HFO-1336mzz(Z) did not affect the intramolecular structure.

Keywords: homogenous condensation, refrigerants, molecular dynamics simulations, organic rankine cycle

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