Search results for: fragment molecular orbital theory

Authors: Vladimir A. Basiuk, Laura J. Flores-Sanchez, Victor Meza-Laguna, Jose O. Flores-Flores, Lauro Bucio-Galindo, Elena V. Basiuk

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Noncovalent nanohybrid materials combining carbon nanotubes (CNTs) with phthalocyanines (Pcs) is a subject of increasing research effort, with a particular emphasis on the design of new heterogeneous catalysts, efficient organic photovoltaic cells, lithium batteries, gas sensors, field effect transistors, among other possible applications. The possibility of using unsubstituted Pcs for CNT functionalization is very attractive due to their very moderate cost and easy commercial availability. However, unfortunately, the deposition of unsubstituted Pcs onto nanotube sidewalls through the traditional liquid-phase protocols turns to be very problematic due to extremely poor solubility of Pcs. On the other hand, unsubstituted free-base H₂Pc phthalocyanine ligand, as well as many of its transition metal complexes, exhibit very high thermal stability and considerable volatility under reduced pressure, which opens the possibility for their physical vapor deposition onto solid surfaces, including nanotube sidewalls. In the present work, we show the possibility of simple, fast and efficient noncovalent functionalization of single-walled carbon nanotubes (SWNTs) with a series of 3d metal(II) phthalocyanines Me(II)Pc, where Me= Co, Ni, Cu, and Zn. The functionalization can be performed in a temperature range of 400-500 °C under moderate vacuum and requires about 2-3 h only. The functionalized materials obtained were characterized by means of Fourier-transform infrared (FTIR), Raman, UV-visible and energy-dispersive X-ray spectroscopy (EDS), scanning and transmission electron microscopy (SEM and TEM, respectively) and thermogravimetric analysis (TGA). TGA suggested that Me(II)Pc weight content is 30%, 17% and 35% for NiPc, CuPc, and ZnPc, respectively (CoPc exhibited anomalous thermal decomposition behavior). The above values are consistent with those estimated from EDS spectra, namely, of 24-39%, 27-36% and 27-44% for CoPc, CuPc, and ZnPc, respectively. A strong increase in intensity of D band in the Raman spectra of SWNT‒Me(II)Pc hybrids, as compared to that of pristine nanotubes, implies very strong interactions between Pc molecules and SWNT sidewalls. Very high absolute values of binding energies of 32.46-37.12 kcal/mol and the highest occupied and lowest unoccupied molecular orbital (HOMO and LUMO, respectively) distribution patterns, calculated with density functional theory by using Perdew-Burke-Ernzerhof general gradient approximation correlation functional in combination with the Grimme’s empirical dispersion correction (PBE-D) and the double numerical basis set (DNP), also suggested that the interactions between Me(II) phthalocyanines and nanotube sidewalls are very strong. The authors thank the National Autonomous University of Mexico (grant DGAPA-IN200516) and the National Council of Science and Technology of Mexico (CONACYT, grant 250655) for financial support. The authors are also grateful to Dr. Natalia Alzate-Carvajal (CCADET of UNAM), Eréndira Martínez (IF of UNAM) and Iván Puente-Lee (Faculty of Chemistry of UNAM) for technical assistance with FTIR, TGA measurements, and TEM imaging, respectively.

Keywords: carbon nanotubes, functionalization, gas-phase, metal(II) phthalocyanines

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Authors: Ananya Rajagopal

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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: Felippe Clemente, Viviani S. Lírio

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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

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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

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Authors: C. Jameke

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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: 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: 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: Wenjin Zhu, Ian E. Jacobs, Henning Sirringhaus

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We have demonstrated a model system for the controlled incorporation of tie-chains into semicrystalline conjugated polymers using blends of different molecular weights that leads to a significant increase in electrical conductivity. Through careful assessment of the microstructural evolution upon tie chain incorporation we have demonstrated that no major changes in phase morphology or structural order in the crystalline domains occur and that the observed enhancement in electrical conductivity can only be explained consistently by tie chains facilitating the transport across grain boundaries between the crystalline domains. Here we studied the thermoelectric properties of aligned, ion exchange-doped ribbon phase PBTTT with blends of different molecular weight components. We demonstrate that in blended films higher electrical conductivities (up to 4810.1 S/cm), Seebeck coefficients and thermoelectric power factors of up to 172.6 μW m-1 K-2 can be achieved than in films with single component molecular weights. We investigate the underpinning thermoelectric transport physics, including structural and spectroscopic characterization, to better understand how controlled tie chain incorporation can be used to enhance the thermoelectric performance of aligned conjugated polymers.

Keywords: organic electronics, thermoelectrics, conjugated polymers, tie chain

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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: Zeev Wiesman, Paula Berman, Nitzan Meiri, Charles Linder

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Supramolecular chemistry refers to the domain of chemistry beyond that of molecules and focuses on the chemical systems made up of a discrete number of assembled molecular sub units or components. Biodiesel components self arrangements is closely related/affect their physical properties in combustion systems and emission. Due to technological difficulties, knowledge regarding the molecular packing of FAMEs (biodiesel) in the liquid phase is limited. Spectral tools such as X-ray and NMR are known to provide evidences related to molecular structure organization. Recently, it was reported by our research group that using 1H Time Domain NMR methodology based on relaxation time and self diffusion coefficients, FAMEs clusters with different motilities can be accurately studied in the liquid phase. Head to head dimarization with quasi-smectic clusters organization, based on molecular motion analysis, was clearly demonstrated. These findings about the assembly/packing of the FAME components are directly associated with fluidity/viscosity of the biodiesel. Furthermore, these findings may provide information of micro/nano-particles that are formed in the delivery and injection system of various combustion systems (affected by thermodynamic conditions). Various relevant parameters to combustion such as: distillation/Liquid Gas phase transition, cetane number/ignition delay, shoot, oxidation/NOX emission maybe predicted. These data may open the window for further optimization of FAME/diesel mixture in terms of combustion and emission.

Keywords: supermolecular chemistry, FAMEs, liquid phase, fluidity, LF-NMR

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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: Maryam Torabi, Habibi, Abdolahi, Mohammadi, Hassanzadeh, Darban Maghami, Baghi

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Sheeppox Virus (SPPV) and goatpox virus (GTPV) are considerable diseases of sheep, and goats, caused by viruses of the Capripoxvirus (CaPV) genus. They are responsible for economic losses. Animal mortality, morbidity, cost of vaccinations, and restrictions in animal products’ trade are the reasons of economic losses. Control and eradication of CaPV depend on early detection of outbreaks so that molecular detection and genetic analysis could be effective to this aim. This study was undertaken to molecularly characterize SPPV and GTPV strains that have been circulating in Iran. 120 skin papules and nodule biopsies were collected from different regions of Iran and were examined for SPPV, GTPV viruses using TaqMan Real -Time PCR. Some of these amplified genes were sequenced, and phylogenetic trees were constructed. Out of the 120 samples analysed, 98 were positive for CaPV by Real- Time PCR (81.6%), and most of them wereSPPV. then 10 positive samples were sequenced and characterized by amplifying the ORF 103CaPV gene. sequencing and phylogenetic analysis for these positive samples revealed a high percentage of identity with SPPV isolated from different countries in Middle East. In conclusions, molecular characterization revealed nearly complete identity with all recent SPPVs strains in local countries that requires further studies to monitor the virus evolution and transmission pathways to better understand the virus pathobiology that will help for SPPV control.

Keywords: molecular epidemiology, Real-Time PCR, phylogenetic analysis, capripoxviruses

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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

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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: S. Ghalem, M. Mesmoudi, I. Daoudand, H. Allali

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The nitrogen-containing bisphosphonates (N-BPs) are well established as the treatments of choice for disorders of excessive bone resorption, myeloma and bone metastases, and osteoporosis. They inhibit farnesyl pyrophosphate synthase (FFPS), a key enzyme in the mevalonate pathway, resulting in inhibition of the prenylation of small GTP-binding proteins in osteoclasts and disruption of their cytoskeleton, adhesion/spreading, and invasion of cancer cells. A very few examples for synthesis of α-amino bisphosphonates based on several amino acids are known from the literature. In the present work, esters of aminoacid react with ketophsophonate (or their analog acid or acyl) to afford the desired products, α-iminophosphonates. The reaction of imine with dimethyl phosphate in the presence of catalytic amount of I2 give ester of α-aminobisphosphonate as sole product in good yield. Finally, we used computational docking methods to predict how several α-aminobisphosphonates bind to FPPS and how R and X influence. Pamidronate, β-aminobisphosphonate already marketed, was used as reference. These results are of interest since they represent a new and simple way to sythesize α-aminobisphosphonates with a free COOH group increased by R2 functionalisable and opening up the possibility of using the molecular docking to facilitate the design of other, novel FFPS inhibitors.

Keywords: drug research, cancer, α-amino bisphosphonates, molecular docking

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Authors: Mohammad Reza Ghaani, Niall English

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Hydrogen is looked upon as the next-generation clean-energy carrier; the search for an efficient material and method for storing hydrogen has been, and is, pursued relentlessly. Clathrate hydrates are inclusion compounds wherein guest gas molecules like hydrogen are trapped in a host water-lattice framework. These types of materials can be categorised as potentially attractive hosting environments for physical hydrogen storage (i.e., no chemical reaction upon storage). Non-equilibrium molecular dynamics (NEMD) simulations have been performed to investigate thermal-driven break-up of propane-hydrate interfaces with liquid water at 270-300 K, with the propane hydrate containing either one or no hydrogen molecule in each of its small cavities. In addition, two types of hydrate-surface water-lattice molecular termination were adopted, at the hydrate edge with water: a 001-direct surface cleavage and one with completed cages. The geometric hydrate-ice-liquid distinction criteria of Báez and Clancy were employed to distinguish between the hydrate, ice lattices, and liquid-phase. Consequently, the melting temperatures of interface were estimated, and dissociation rates were observed to be strongly dependent on temperature, with higher dissociation rates at larger over-temperatures vis-à-vis melting. The different hydrate-edge terminations for the hydrate-water interface led to statistically-significant differences in the observed melting point and dissociation profile: it was found that the clathrate with the planar interface melts at around 280 K, whilst the melting temperature of the cage-completed interface was determined to be circa 270 K.

Keywords: hydrogen storage, clathrate hydrate, molecular dynamics, thermal dissociation

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

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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: 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: Paul Awolade, Parvesh Singh

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The global threat of pathogenic resistance to available therapeutic agents has become a menace to clinical practice, public health and man’s existence inconsequential. This has therefore led to an exigency in the development of new molecular scaffolds with profound activity profiles. In this vein, a versatile synthetic tool for accessing new molecules by incorporating two or more pharmacophores into a single entity with the unique ability to be recognized by multiple receptors hence leading to an improved bioactivity, known as molecular hybridization, has been explored with tremendous success. Accordingly, aware of the similarity in pharmacological activity spectrum of quinoline and 1,2,3-triazole pharmacophores such as; anti-Alzheimer, anticancer, anti-HIV, antimalarial and antimicrobial to mention but a few, the present study sets out to synthesize hybrids of quinoline and 1,2,3-triazole. The hybrids were accessed via click chemistry using copper catalysed azide-alkyne 1,3-dipolar cycloaddition reaction. All synthesized compounds were evaluated for their pharmaco-potential in an antimicrobial assay out of which the 3-OH derivative emerged as the most active with MIC value of 4 μg/mL against Cryptococcus neoformans; a value superior to standard Fluconazole and comparable to Amphotericin B. Structures of synthesized hybrids were elucidated using appropriate spectroscopic techniques (1H, 13C and 2D NMR, FT-IR and HRMS).

Keywords: bioisostere, click chemistry, molecular hybridization, quinoline, 1, 2, 3-triazole

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Authors: A. L. Balieiro, D. S. Silveira, R. A. Santos, L. S. Freitas, O. L. S. De Alsina, A. S. Lima, C. M. F. Soares

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The state of Sergipe has been emerging in milk production, mainly in the dairy basin located in the northeast of the state of the Brazil. However, this area concentrates the production of dairy, developing diverse products with higher aggregated value and scent and regional flavours. With this goal the present wok allows the development of dairy drinks with reduced lactose index, using kefir grains flavored with mangaba pulp. Initially, the removal of milk lactose was evaluated in adsorption columns completed with silica particles obtained by molecular impression technique, using sol ? gel method with the presence and absence of lactose biomolecule, molecular imprinted polymer (PIM) or pure matrix (MP), respectively. Then kefir grains were used for the development of dairy drinks flavored with regional fruits (mangaba). The products were analyzed sensorially, evaluated the probiotic potential and the removal of the lactose. Among the products obtained, the one that present best result in the sensorially was to the drink with removal PIM flavored of mangaba, for which around 60% of the testers indicated that would buy the new product.

Keywords: molecular imprinted polymer, milk, lactose, kefir

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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: Rashida Rahmat Zohra, Afsheen Aman, Shah Ali Ul Qader

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Commercially important biopolymer, dextran, is enzymatically degraded into lower molecular weight fractions of vast industrial potential. Various organisms are associated with dextranase production, among which fungal, yeast and bacterial origins are used for commercial production. Dextranases are used to remove contaminating dextran in sugar processing industry and also used in oral care products for efficient removal of dental plaque. Among the hydrolytic products of dextran, isomaltooligosaccharides have prebiotic effect in humans and reduces the cariogenic effect of sucrose in oral cavity. Dextran derivatives produced by hydrolysis of high molecular polymer are also conjugated with other chemical and metallic compounds for usage in pharmaceutical, fine chemical industry, cosmetics, and food industry. Owing to the vast application of dextran and dextranases, current study focused on purification and analysis of kinetic parameters of dextranase from a newly isolated strain of Bacillus licheniformis KIBGE-IB25. Dextranase was purified up to 35.75 folds with specific activity of 1405 U/mg and molecular weight of 158 kDa. Analysis of kinetic parameters revealed that dextranase performs optimum cleavage of low molecular weight dextran (5000 Da, 0.5%) at 35ºC in 15 min at pH 4.5 with a Km and Vmax of 0.3738 mg/ml and 182.0 µmol/min, respectively. Thermal stability profiling of dextranase showed that it retained 80% activity up to 6 hours at 30-35ºC and remains 90% active at pH 4.5. In short, the dextranase reported here performs rapid cleavage of substrate at mild operational conditions which makes it an ideal candidate for dextran removal in sugar processing industry and for commercial production of low molecular weight oligosaccharides.

Keywords: Bacillus licheniformis, dextranase, gel permeation chromatograpy, enzyme purification, enzyme kinetics

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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: Rakesh C. Mathad, G. Y. Lokesh, Basavegowda

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In agriculture using quality seeds of improved varieties is very important to ensure higher productivity thereby food security and sustainability. To ensure good productivity, seeds should have characters as described by the breeder. To know whether the characters as described by the breeder are expressing in a variety such as genuineness or genetic purity, field grow out test (GOT) is done. In pigeon pea which is long durational crop, conducting a GOT may take very long time and expensive also. Since in pigeon pea flower character is a most distinguishing character from the contaminants, conducting a field grow out test require 120-130 days or till flower emergence, which may increase cost of storage and seed production. This will also delay the distribution of seed inventory to the pigeon pea growing areas. In this view during 2014-15 with financial support of Govt. of Karnataka, India, a project to develop a molecular genetic test for newly developed variety of pigeon pea cv.TS3R was commissioned at Seed Unit, UAS, Raichur. A molecular test was developed with the help SSR markers to identify pure variety from possible off types in newly released pigeon pea variety TS3R. In the investigation, 44 primer pairs were screened to identify the specific marker associated with this variety. Pigeon pea cv. TS3R could be clearly identified by using the primer CCM 293 based on the banding pattern resolved on gel electrophoresis and PCR reactions. However some of the markers like AHSSR 46, CCM 82 and CCM 57 can be used to test other popular varieties in the region like Asha, GRG-811 and Maruti respectively. Further to develop this in to a lab test, the seed sample size was standardized to 200 seeds and a grow out matrix was developed. This matrix was used to sample 12 days old leaves to extract DNA. The lab test results were validated with actual field GOT test results and found variations within the acceptable limit of 1%. This molecular method can now be employed to test the genetic purity in pigeon pea cv TS3R which reduces the time and can be a cheaper alternative method for field GOT.

Keywords: genuineness, grow-out matrix, molecular genetic purity, SSR markers

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

Abstract:

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: Tao Peng

Abstract:

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

Abstract:

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

Abstract:

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

Procedia PDF Downloads 410