Search results for: molecular and supramolecular structure

Authors: Changwon Kwak, Innjoon Park, Dongin Jang

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Seismic load affects the behavior of underground structure like tunnel broadly. Seismic soil-structure interaction can play an important role in the dynamic behavior of tunnel. In this research, twin tunnel with flexible joint was physically modeled and the dynamic centrifuge test was performed to investigate seismic behavior of twin tunnel. Seismic waves have different frequency were exerted and the characteristics of response were obtained from the test. Test results demonstrated the amplification of peak acceleration in the longitudinal direction in seismic waves. The effect of the flexible joint was also verified. Additionally, 3-dimensional finite difference dynamic analysis was conducted and the analysis results exhibited good agreement with the test results.

Keywords: 3-dimensional finite difference dynamic analysis, dynamic centrifuge test, flexible joint, seismic soil-structure interaction

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Authors: Juliana A. B. Silva, Caio H. T. L. Albuquerque, Leonardo L. dos Santos, Cristiane K. Oliveira, Ivani Malvestiti, Fernando Hallwass, Ricardo L. Longo

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Complexes with lanthanide ions have been extensively studied due to their applications as luminescent, magnetic and catalytic materials as molecular or extended crystals, thin films, glasses, polymeric matrices, ionic liquids, and in solution. NMR chemical shift data in solution have been reported and suggest fluxional structures in a wide range of coordination compounds with rare earth ions. However, the fluxional mechanisms for these compounds are still not established. This structural fluxionality may affect the photophysical, catalytic and magnetic properties in solution. Thus, understanding the structural interconversion mechanisms may aid the design of coordination compounds with, for instance, improved (electro)luminescence, catalytic and magnetic behaviors. The [Eu(btfa)₃bipy] complex, where btfa= 4,4,4-trifluoro-1-phenyl-1,3-butanedionate and bipy= 2,2’-bipiridyl, has a well-defined X-ray crystallographic structure and preliminary 1H NMR data suggested a structural fluxionality. Thus, we have investigated a series of coordination compounds with lanthanide ions [Ln(btfa)₃L], where Ln = La, Eu, Gd or Yb and L= bipy or phen (phen=1,10-phenanthroline) using a combined theoretical-experimental approach. These complexes were synthesized and fully characterized, and detailed NMR measurements were obtained. They were also studied by quantum chemical computational methods (DFT-PBE0). The aim was to determine the relevant factors in the structure of these compounds that favor or not the fluxional behavior. Measurements of the 1H NMR signals at variable temperature in CD₂Cl₂ of the [Eu(btfa)₃L] complexes suggest that these compounds have a fluxional structure, because the crystal structure has non-equivalent btfa ligands that should lead to non-equivalent hydrogen atoms and thus to more signals in the NMR spectra than those obtained at room temperature, where all hydrogen atoms of the btfa ligands are equivalent, and phen ligand has an effective vertical symmetry plane. For the [Eu(btfa)₃bipy] complex, the broadening of the signals at –70°C provides a lower bound for the coalescence temperature, which indicates the energy barriers involved in the structural interconversion mechanisms are quite small. These barriers and, consequently, the coalescence temperature are dependent upon the radii of the lanthanide ion as well as to their paramagnetic effects. The PBE0 calculated structures are in very good agreement with the crystallographic data and, for the [Eu(btfa)₃bipy] complex, this method provided several distinct structures with almost the same energy. However, the energy barrier for structural interconversion via dissociative pathways were found to be quite high and could not explain the experimental observations. Whereas the pseudo-rotation pathways, involving the btfa and bipy ligands, have very small activation barriers, in excellent agreement with the NMR data. The results also showed an increase in the activation barrier along the lanthanide series due to the decrease of the ionic radii and consequent increase of the steric effects. TD-DFT calculations showed a dependence of the ligand donor state energy with different structures of the complex [Eu(btfa)₃phen], which can affect the energy transfer rates and the luminescence. The energy required to promote the structural fluxionality may also enhance the luminescence quenching in solution. These results can aid in the design of more luminescent compounds and more efficient devices.

Keywords: computational chemistry, lanthanide-based compounds, NMR, structural fluxionality

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Authors: H. K. Ratre, M. Roy, S. Roy, M. S. Parmar, V. Bhagat

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Mastitis is a common problem of dairy industries. Reduction in milk production and an irreparable damage to the udder associated with the disease are common causes of culling of dairy cows. Milk from infected animals is not suitable for drinking and for making different milk products. So, it has a major economic importance in dairy cattle. The aims of this study were to investigate the bacteriological panorama in milk from udder quarters with subclinical mastitis and to carried out for the molecular characterization of the major isolated organisms, from subclinical mastitis-affected cows in and around Durg and Rajnandgaon district of Chhattisgarh. Isolation and identification of bacteria from the milk samples of subclinical mastitis-affected cows were done by standard and routine culture procedures. A total of 78 isolates were obtained from cows and among the various bacteria isolated, Staphylococcus spp. occupied prime position with occurrence rate of 51.282%. However, other bacteria isolated includeStreptococcus spp. (20.512%), Micrococcus spp. (14.102%), E. coli (8.974%), Klebsiela spp. (2.564%), Salmonella spp. (1.282%) and Proteus spp. (1.282%). Staphylococcus spp. was isolated as the major causative agent of subclinical mastitis in the studied area. Molecular characterization of Staphylococus aureusisolates was done for genetic expression of the virulence genes like ‘nuc’ encoding thermonucleaseexoenzyme, coa and spa by PCR amplification of the respective genes in 25 Staphylococcus isolates. In the present study, 15 isolates (77.27%) out of 20 coagulase positive isolates were found to be genotypically positive for ‘nuc’ where as 20 isolates (52.63%) out of 38 CNS expressed the presence of the same virulence gene. In the present study, three Staphylococcus isolates were found to be genotypically positive for coa gene. The Amplification of the coa gene yielded two different products of 627, 710 bp. The amplification of the gene segment encoding the IgG binding region of protein A (spa) revealed a size of 220 and 253bp in twostaphylococcus isolates. The X-region binding of the spa gene produced an amplicon of 315 bp in one Staphylococcal isolates. Staphylococcus aureus was found to be major isolate (51.28%) responsible for causing subclinical mastitis in cows which also showed expression of virulence genesnuc, coa and spa.

Keywords: mastitis, bacteria, characterization, expression, gene

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Authors: Jiahui Song

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The use of electric fields with high intensity (~ 100kV/cm or higher) and ultra short pulse durations (nanosecond range) has been a recent development. Most of the studies of electroporation have ignored possible thermal effects because of the small duration of the applied voltage pulses. However, it has been predicted membrane temperature gradients ranging from 0.2×109 to 109 K/m. This research focuses on thermal effects that drive for electroporative enhancements, even though the actual temperature values might not have changed appreciably from their equilibrium levels. The dynamics of pore formation with the application of an externally applied electric field is studied on the basis of molecular dynamics (MD) simulations using the GROMACS package. MD simulations of a lipid layer with constant electric field strength of 0.5 V/nm at 25 °C and 47 °C are implemented to simulate the appropriate thermal effects. The GROMACS provides the force fields for the lipid membranes, which is taken to comprise of dipalmitoyl-phosphatidyl-choline (DPPC) molecules. The water model mimicks the aqueous environment surrounding the membrane. Velocities of water and membrane molecules are generated randomly at each simulation run according to a Maxwellian distribution. The high background electric field is typically used in MD simulations to probe electroporation. It serves as an accelerated test of the pore formation process since low electric fields would take inordinately long simulation time. MD simulation shows no pore is formed in a 1-ns snapshot for a DPPC membrane set at a temperature of 25°C after a 0.5 V/nm electric field is applied. A nano-sized pore is clearly seen in a 0.75-ns snapshot on the same geometry, but with the membrane surfaces kept at temperatures of 47°C. And the pore increases at 1 ns. The MD simulation results suggest the possibility that the increase in temperature can result in different degrees of electrically stimulated bio-effects. The results points to the role of thermal effects in facilitating and accelerating the electroporation process.

Keywords: high-intensity, ultra-short, electroporation, thermal effects, molecular dynamics

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Authors: Lamla Thungathaa, Conrad Mahlasea, Lisa Ngcebesha

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1,4-Diamino-3,6-dinitropyrazolo[4,3-c]pyrazole (LLM-119) and its structural isomer 3,6-dinitropyrazolo[3,4-c]pyrazole-1,4(6H)-diamine were designed by structural reorientation of the fused pyrazole rings and their respective substituents (-NO2 and -NH2). Structural reorientation involves structural rearrangement which result in different structural isomers, employing this approach, six structural isomers of LLM-119 were achieved. The effect of structural reorientation (isomerisation and derivatives) on the enthalpy of formation, detonation properties, impact sensitivity, and density of these molecules is studied Computationally. The computational method used are detailed in the document and they yielded results that are close to the literature values with a relative error of 2% for enthalpy of formation, 2% for density, 0.05% for detonation velocity, and 4% for detonation pressure. The correlation of the structural reorientation to the calculated thermochemical and detonation properties of the molecules indicated that molecules with a -NO2 group attached to a Carbon atom and -NH2 connected to a Nitrogen atom maximize the enthalpy of formation and detonation velocity. The joining of pyrazole molecules has less effect on these parameters. It was seen that density and detonation pressure improved when both –NO2 or -NH2 functional groups were on the same side of the molecular structure. The structural reorientation gave rise to 3,4-dinitropyrazolo[3,4-c]pyrazole-1,6-diamine which exhibited optimal density and detonation performance compared to other molecules.

Keywords: LLM-119, fused rings, azole, structural isomers, detonation properties

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Authors: Muna Al-Kalbani, Thuwayba Al Barwani, Otherine Neisler, Hussain Alkharusi, David Clayton, Humaira Al-Sulaimani, Mohammad Khan, Hamad Al-Yahmadi

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This study describes the psychometric properties and factor structure of the University Readiness Survey (URS). Survey data were collected from sample of 2652 students from Sultan Qaboos University. Exploratory factor analysis identified ten significant factors underlining the structure. The results of Confirmatory factor analysis showed a good fit to the data where the indices for the revised model were χ2(df = 1669) = 6093.4; CFI = 0.900; GFI =0.926; PCLOSE = 1.00 and RMSAE = 0.030 where each of these indices were above threshold. The overall value of Cronbach’s alpha was 0.899 indicating that the instrument score was reliable. Results imply that the URS is a valid measure describing the college readiness pattern among Sultan Qaboos University students and the Arabic version could be used by university counselors to identify students’ readiness factors. Nevertheless, further validation of the of the USR is recommended.

Keywords: college readiness, confirmatory factor analysis, reliability, validity

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Authors: H. Nikzad, S. Yoshitomi

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This study investigates and develops the structural optimization method. The effect of size constraints on practical solution of reinforced concrete (RC) building structure with shear wall is proposed. Cross-sections of beam and column, and thickness of shear wall are considered as design variables. The objective function to be minimized is total cost of the structure by using a simple and efficient automated MATLAB platform structural optimization methodology. With modification of mathematical formulations, the result is compared with optimal solution without size constraints. The most suitable combination of section sizes is selected as for the final design application based on linear static analysis. The findings of this study show that defining higher value of upper bound of sectional sizes significantly affects optimal solution, and defining of size constraints play a vital role in finding of global and practical solution during optimization procedures. The result and effectiveness of proposed method confirm the ability and efficiency of optimal solutions for 3D RC shear wall-frame structure.

Keywords: structural optimization, linear static analysis, ETABS, MATLAB, RC shear wall-frame structures

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Authors: Fakhrosadat Sajjadian, Ramin Ghasemi Shayan

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The tumor microenvironment plays an fundamental part in tumor start, movement, metastasis, and treatment resistance. It varies from ordinary tissue in terms of its extracellular network, vascular and lymphatic arrange, as well as physiological conditions. The clinical application of atomic cancer imaging is regularly prevented by the tall commercialization costs of focused on imaging operators as well as the constrained clinical applications and little showcase measure of a few operators. . Since numerous cancer types share comparable characteristics of the tumor microenvironment, the capacity to target these biomarkers has the potential to supply clinically translatable atomic imaging advances for numerous types encompassing cancer and broad clinical applications. Noteworthy advance has been made in focusing on the tumor microenvironment for atomic cancer imaging. In this survey, we summarize the standards and methodologies of later progresses in atomic imaging of the tumor microenvironment, utilizing distinctive imaging modalities for early discovery and conclusion of cancer. To conclude, The tumor microenvironment (TME) encompassing tumor cells could be a profoundly energetic and heterogeneous composition of safe cells, fibroblasts, forerunner cells, endothelial cells, flagging atoms and extracellular network (ECM) components.

Keywords: molecular, imaging, TME, medicine

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Authors: Benhammadi Hocine, Djamel Boubaya, Chaffai Hicham

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Meskiana Area is characterized by a semi-arid climate where the water supply for irrigation and industry is not sufficient as the priority goes for domestic use. To meet the increasing population growth and development, the authorities have considered building a new water retaining structure on some major temporary water streams. For this purpose Chebabta site on Oued Meskiana was chosen as the future dam site. It is large enough to store the desired volume of water. This study comes to investigate the conditions of the site and the adequacy of the ground as a foundation for the projected dam. The conditions of the site include the geological structure and mainly the presence of discontinuities in the formation on which the dam will be built, the nature of the lithologies under the foundation and the future lake, and the presence of any hazard. This site characterization is usually carried out using different methods in order to highlight any underground buried problematic structure. In this context, the different geophysical technics remain the most used ones. Three geophysical methods were used in the case of the Chebabta dam site, namely, electric survey, seismic refraction, and tomography. The choice of the technics and the location of the scan line was made on the basis of the available geological data. In this sense, profiles have been established on both banks of Oued Meskiana. The obtained results have allowed a better characterization of the geological structure, defining the limit between the surface cover and the bedrock, which is, in other words, the limit between the weathered zone and the bedrock. Their respective thicknesses were also determined by seismic refraction and electrical resistivity sounding. However, the tomography imaging technic has succeeded in positioning a fault structure passing through the right bank of the wadi.

Keywords: dam site, fault, geophysic, investigation, Meskiana

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Authors: Soltani Amir, Wang Xuan

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The advantage of using non-linear passive damping system in vibration control of two adjacent structures is investigated under their base excitation. The base excitation is El Centro earthquake record acceleration. The damping system is considered as an optimum and effective non-linear viscous damper that is connected between two adjacent structures. A Matlab program is developed to produce the stiffness and damping matrices and to determine a time history analysis of the dynamic motion of the system. One structure is assumed to be flexible while the other has a rule as laterally supporting structure with rigid frames. The response of the structure has been calculated and the non-linear damping coefficient is determined using optimum LQR algorithm in an optimum vibration control system. The non-linear parameter of damping system is estimated and it has shown a significant advantage of application of this system device for vibration control of two adjacent tall building.

Keywords: active control, passive control, viscous dampers, structural control, vibration control, tall building

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Authors: Nadera Al Hourani

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The study aimed at testing the effect of the organizational factors on reinforcing the knowledge sharing competence in the Jordanian commercial banks. The study population consisted of all the commercial banks working in Jordan according to the statistics of the Jordanian Banks Association by the end of 2010 (n=12). The researchers took a sample of the branch managers (n=240), and constructed a questionnaire to achieve the objective of the study. 235 questionnaires were returned and 16 were discarded due to incompleteness of their data, thus accepting 219 questionnaires. The results of the study indicated statistically significant effect of the organizational factors with their elements: (organizational structure, organizational culture, and human resources policy) in knowledge sharing. The study recommended that the Jordanian commercial banks have to continue attention to the organizational factors through supporting the less important variables and lowest means within the independent variable (organizational factors). The organizational structure came lowest, which urges the management of the commercial banks to adopt a flexible organizational structure capable to reinforce the knowledge sharing competence.

Keywords: banks, Jordan, knowledge, organizational factors, sharing

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Authors: V. Samulionis, J. Banys, A. Sánchez-Ferrer

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Inorganic nanoparticles are used for fabrication of various composites based on polymer materials because they exhibit a good homogeneity and solubility of the composite material. Multifunctional materials based on composites of a polymer containing inorganic nanotubes are expected to have a great impact on industrial applications in the future. An emerging family of such composites are polyurea elastomers with inorganic MoS2 nanotubes or MoSI nanowires. Polyurea elastomers are a new kind of materials with higher performance than polyurethanes. The improvement of mechanical, chemical and thermal properties is due to the presence of hydrogen bonds between the urea motives which can be erased at high temperature softening the elastomeric network. Such materials are the combination of amorphous polymers above glass transition and crosslinkers which keep the chains into a single macromolecule. Polyurea exhibits a phase separated structure with rigid urea domains (hard domains) embedded in a matrix of flexible polymer chains (soft domains). The elastic properties of polyurea can be tuned over a broad range by varying the molecular weight of the components, the relative amount of hard and soft domains, and concentration of nanoparticles. Ultrasonic methods as non-destructive techniques can be used for elastomer composites characterization. In this manner, we have studied the temperature dependencies of the longitudinal ultrasonic velocity and ultrasonic attenuation of these new polyurea elastomers and composites with inorganic nanoparticles. It was shown that in these polyurea elastomers large ultrasonic attenuation peak and corresponding velocity dispersion exists at 10 MHz frequency below room temperature and this behaviour is related to glass transition Tg of the soft segments in the polymer matrix. The relaxation parameters and Tg depend on the segmental molecular weight of the polymer chains between crosslinking points, the nature of the crosslinkers in the network and content of MoS2 nanotubes or MoSI nanowires. The increase of ultrasonic velocity in composites modified by nanoparticles has been observed, showing the reinforcement of the elastomer. In semicrystalline polyurea elastomer matrices, above glass transition, the first order phase transition from quasi-crystalline to the amorphous state has been observed. In this case, the sharp ultrasonic velocity and attenuation anomalies were observed near the transition temperature TC. Ultrasonic attenuation maximum related to glass transition was reduced in quasicrystalline polyureas indicating less influence of soft domains below TC. The first order phase transition in semicrystalline polyurea elastomer samples has large temperature hysteresis (> 10 K). The impact of inorganic MoS2 nanotubes resulted in the decrease of the first order phase transition temperature in semicrystalline composites.

Keywords: inorganic nanotubes, polyurea elastomer composites, ultrasonic velocity, ultrasonic attenuation

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Authors: Maarten J. Van der Burgt

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A universe containing matter and antimatter can only exist when matter and antimatter repel each other. Such a system, where like attracts like and like repels unlike, will always expand. Calculations made for such a symmetric universe demonstrate that the expansion is consistent with Hubble’s law, the observed increase in the expansion velocity with time, the initial high acceleration and the foam structure of the universe. Conversely, these observations can be considered as proof for a symmetrical universe and for antimatter possessing a negative gravitational mass. A second proof can be found by reinterpreting the behavior of relativistic moving charged particles. Attributing their behavior to a charge defect of √(1-v2/c2) instead of to a mass defect of 1/√(1-v2/c2) makes it plausible that gravitation is an electromagnetic force, as already suggested by Feynman. This would automatically imply that antimatter has a negative gravitational mass. These proofs underpin the untenability of the Weak Equivalence Principle which states that in a gravitational field all structure less point-like particles follow the same path.

Keywords: celestial mechanics, cosmology, gravitation astrophysics, origin of structure, miscellaneous (matter and antimatter)

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Authors: Ali Essam El Shazly

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The Haussmannization plan of Cairo in 1867 formed a regular network of roundabout spaces, though deteriorated at present. The method of identifying the spatial structure of roundabout Cairo for conservation matches the voronoi diagram with the space syntax through their geometrical property of spatial convexity. In this initiative, the primary convex hull of first-order voronoi adopts the integral and control measurements of space syntax on Cairo’s roundabout generators. The functional essence of royal palaces optimizes the roundabout structure in terms of spatial measurements and the symbolic voronoi projection of 'Tahrir Roundabout' over the Giza Nile and Pyramids. Some roundabouts of major public and commercial landmarks surround the pole of 'Ezbekia Garden' with a higher control than integral measurements, which filter the new spatial structure from the adjacent traditional town. Nevertheless, the least integral and control measures correspond to the voronoi contents of pollutant workshops and the plateau of old Cairo Citadel with the visual compensation of new royal landmarks on top. Meanwhile, the extended suburbs of infinite voronoi polygons arrange high control generators of chateaux housing in 'garden city' environs. The point pattern of roundabouts determines the geometrical characteristics of voronoi polygons. The measured lengths of voronoi edges alternate between the zoned short range at the new poles of Cairo and the distributed structure of longer range. Nevertheless, the shortest range of generator-vertex geometry concentrates at 'Ezbekia Garden' where the crossways of vast Cairo intersect, which maximizes the variety of choice at different spatial resolutions. However, the symbolic 'Hippodrome' which is the largest public landmark forms exclusive geometrical measurements, while structuring a most integrative roundabout to parallel the royal syntax. Overview of the symbolic convex hull of voronoi with space syntax interconnects Parisian Cairo with the spatial chronology of scattered monuments to conceive one universal Cairo structure. Accordingly, the approached methodology of 'voronoi-syntax' prospects the future conservation of roundabout Cairo at the inferred city-level concept.

Keywords: roundabout Cairo, first-order Voronoi, space syntax, spatial structure

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Authors: Giya Erina

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Linguists have analyzed the rhetorical structure of various forensic genres, but only a few have investigated the complete structure of death row statements. Unlike other forensic text types, such as suicide or ransom notes, the focus of death row statement analysis is not the authenticity or falsity of the text, but its intended meaning and its communicative purpose. As it constitutes their last statement before their execution, there are probably many things that inmates would like to express. This study mainly examines the rhetorical moves of 200 death row statements from the Texas Department of Criminal Justice website using rhetorical move analysis. The rhetorical moves identified in the statements will be classified based on their communicative purpose, and they will be grouped into moves and steps. A move structure will finally be suggested from the most common or characteristic moves and steps, as well as some sub-moves. However, because of some statements’ atypicality, some moves may appear in different parts of the texts or not at all.

Keywords: Death row statements, forensic linguistics, genre analysis, move analysis

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Authors: O. Colot, M. Croquet, L. Cultrera, Y. Fandja Collince

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The objective of our research is to evaluate the impact of the allowance for corporate equity (ACE) on the financial structure of Belgian SME in order to highlight the potential existence of a fiscal leverage. To limit the biases linked to the rationing of the capital further to the financial crisis, we compare first the dynamic evolution of the financial structure of the Belgian firms over the period 2006-2015 by focusing on three sub-periods: 2006-2008, 2009-2012 and 2013-2015. We give then an international size to this comparison by including SMEs from countries adjoining Belgium (France, Germany, Netherlands and the United Kingdom) and within which there is no ACE. This comparison allows better understanding the fiscal advantage linked to the ACE of firms evolving in a relatively unstable economic environment further to the financial crisis of 2008. This research is relevant given the economic and political context in which Belgium operates and the very uncertain future of the Belgian ACE. The originality of this research is twofold: the long study period and the consideration of the effects of the financial and economic crisis on the financing structure of Belgian SMEs. The results of this research, even though they confirm the existence of a positive fiscal leverage for the tax deduction for venture capital on the financing structure of Belgian SMEs, do not allow the extent of this leverage to be clearly quantified. The comparative evolution of financing structures over the period 2006-2015 of Belgian, French, German, Dutch and English SMEs shows a strong similarity in the overall evolution of their financing.

Keywords: allowance for corporate equity, Belgium, financial structure, small and medium sized firms

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Authors: Can Mungan, Gokhan Kilic

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Structural engineers and tunnel owners have good reason to attach importance to the assessment and inspection of tunnels. Regular inspection is necessary to maintain and monitor the health of the structure not only at the present time but throughout its life cycle. Detection of flaws within the structure, such as corrosion and the formation of cracks within the internal elements of the structure, can go a long way to ensuring that the structure maintains its integrity over the course of its life. Other issues that may be detected earlier through regular assessment include tunnel surface delamination and the corrosion of the rebar. One advantage of new technology such as the ground penetrating radar (GPR) is the early detection of imperfections. This study will aim to discuss and present the effectiveness of GPR as a tool for assessing the structural integrity of the heavily used tunnel. GPR is used with various antennae in frequency and application method (2 GHz and 500 MHz GPR antennae). The paper will attempt to produce a greater understanding of structural defects and identify the correct tool for such purposes. Conquest View with 3D scanning capabilities was involved throughout the analysis, reporting, and interpretation of the results. This study will illustrate GPR mapping and its effectiveness in providing information of value when it comes to rebar position (lower and upper reinforcement). It will also show how such techniques can detect structural features that would otherwise remain unseen, as well as moisture ingress.

Keywords: tunnel, GPR, health monitoring, moisture ingress, rebar position

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Authors: Sorin Muraru

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Computational generation of carbon nanostructures is still a very demanding process. This work provides an alternative to manual molecular modeling through an algorithm meant to automate the design of such structures. Specifically, carbon nanochimneys are obtained through the bonding of a carbon nanotube with the smaller edge of an open carbon nanocone. The methods of connection rely on mathematical, geometrical and chemical properties. Non-hexagonal rings are used in order to perform the correct bonding of dangling bonds. Once obtained, they are useful for thermal transport, gas storage or other applications such as gas separation. The carbon nanochimneys are meant to produce a less steep connection between structures such as the carbon nanotube and graphene sheet, as in the pillared graphene, but can also provide functionality on its own. The method relies on connecting dangling bonds at the edges of the two carbon nanostructures, employing the use of two different types of auxiliary structures on a case-by-case basis. The code is implemented in Python 3.7 and generates an output file in the .pdb format containing all the system’s coordinates. Acknowledgment: This work was supported by a grant of the Executive Agency for Higher Education, Research, Development and innovation funding (UEFISCDI), project number PN-III-P1-1.1-TE-2016-24-2, contract TE 122/2018.

Keywords: carbon nanochimneys, computational, carbon nanotube, carbon nanocone, molecular modeling, carbon nanostructures

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Authors: Korosh Khorshidi

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Due to the increasing use of different materials, such as auxetic structures, it is necessary to investigate mechanical phenomena, such as vibration, in structures made of these types of materials. This paper examines the forced vibrations of a three-layer cylindrical shell containing inviscid fluid under shock load. All three layers are made of aluminum, and the central layer is made of a re-entrant honeycomb cell structure. Using high-order shear deformation theories (HSDT) and Hamilton’s principle, the governing equations of the system have been extracted and solved by the Galerkin weighted residual method. The outputs of the Abaqus finite element software are used to validate the results. The system is investigated with both simple and clamped support conditions. Finally, this study investigates the influence of the geometrical parameters of the shell and the auxetic structure, as well as the type, intensity, duration, and location of the load, and the effect of the fluid on the dynamic and time responses.

Keywords: force vibration, cylindrical shell, auxetic structure, inviscid fluid

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Authors: Hocine Hammoum, Karima Bouzelha, Lounis Ziani, Lounis Hamitouche

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In this paper, we study a complex structure which is an apartment building surmounted by a reinforced concrete water tank. The tank located on the top floor of the building is a container with capacity of 1000 m³. The building is complex in its design, its calculation and by its behavior under earthquake effect. This structure located in Algiers and aged of 53 years has been subjected to several earthquakes, but the earthquake of May 21^st, 2003 with a magnitude of 6.7 on the Richter scale that struck Boumerdes region at 40 Kms East of Algiers was fatal for it. It was downgraded after an investigation study because the central core sustained serious damage. In this paper, to estimate the degree of its damages, the seismic performance of the structure will be evaluated taking into account the hydrodynamic effect, using a static equivalent nonlinear analysis called pushover.

Keywords: performance analysis, building, reinforced concrete tank, seismic analysis, nonlinear analysis, hydrodynamic, pushover

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Authors: Manisha A. Hira, Arup Rakshit

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Textile substrates are endowed with flexibility and ease of making–up, but are non-conductors of electricity. Conductive materials like carbon can be incorporated into textile structures to make flexible conductive materials. Such conductive textiles find applications as electrostatic discharge materials, electromagnetic shielding materials and flexible materials to carry current or signals. This work focuses on use of carbon fiber as conductor of electricity. Carbon fibers in staple or tow form can be incorporated in textile yarn structure to conduct electricity. The paper highlights the process for development of these conductive yarns of polyester/carbon using Friction spinning (DREF) as well as ring spinning. The optimized process parameters for processing hybrid structure of polyester with carbon tow on DREF spinning and polyester with carbon staple fiber using ring spinning have been presented. The studies have been linked to highlight the electrical conductivity of the developed yarns. Further, the developed yarns have been incorporated as weft in fabric and their electrical conductivity has been evaluated. The paper demonstrates the structure and properties of fabrics developed from such polyester/carbon blend yarns and their suitability as electrically dissipative fabrics.

Keywords: carbon fiber, conductive textiles, electrostatic dissipative materials, hybrid yarns

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Authors: Abdulmohsen Alghadeer, Fahad Al Mahashir, Loai Al Owa, Najim Alshahrani

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Electrical continuity of steel structure members is an essential condition to ensure equipotential and ultimately to protect personnel and assets in industrial facilities. The steel structure is electrically connected to provide a low resistance path to earth through equipotential bonding to prevent sparks and fires in the event of fault currents and avoid malfunction of the plant with detrimental consequences to the local and global environment. The oil and gas industry is commonly establishing steel structure electrical continuity by bare surface connection of coated steel members. This paper presents information pertaining to a real case of exploring and applying different techniques to achieve the electrical continuity in erecting steel structures at a gas plant facility. A project was supplied with fully coated steel members even at the surface connection members that cause electrical discontinuity. This was observed while a considerable number of steel members had already been received at the job site and erected. This made the resolution of the case to use different techniques such as bolt tightening and torqueing, chemical paint stripping and single point jumpers. These techniques are studied with comparative analysis related to their applicability, workability, time and cost advantages and disadvantages.

Keywords: coated Steel, electrical continuity, equipotential bonding, galvanized steel, gas plant facility, lightning protection, steel structure

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Authors: Hamid Hossein Khezri, Afsaneh Javdani-Mallak

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Fast inhibitory neurotransmission in the mammalian nervous system is largely mediated by GABAA receptors, chloride-selective members of the superfamily of pentameric Cys-loop receptors. Cannabidiol (CBD) is one of the members of cannabinoid compounds found in cannabis. CBD and Cannabinol (CBN), as the other extract of plant Cannabis, were able to reduce myofascial pain in rats with immunosuppressive and anti-inflammatory activities. In this study, we accomplished protein-protein BLAST and the sequence was found to be for Gamma-aminobutyric acid receptor subunit alpha-1 (GBRA1) chain A and its 3D structure was subsequently downloaded from Protein Data Bank. The structures of the ligands cannabinol and cannabidiol were obtained from PubChem. After a necessary process of the obtained files, AutoDock Vina was used to performing molecular docking. Docking between the ligands and GBRA1 chain A revealed that cannabinol has a higher affinity to GBRA1 (binding energy = -7.5 kcal/mol) compared to cannabidiol (binding energy = -6.5 kcal/mol). Furthermore, cannabinol seems to be able to interact with 10 residues of the protein, out of which 3 are in the neurotransmitter-gated ion-channel transmembrane domain of GBRA1, whereas cannabidiol interacts with two other residues. Although the results of this project do not indicate the activating /or inhibitory capability of the studied compounds, it suggests that cannabinol can act as a relatively strong ligand for GBRA1.

Keywords: protein-ligand docking, cannabinol, cannabidiol, GBRA1

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Authors: Karam Chand Gupta

Abstract:

If an ellipse is to be drawn of given dimensions on a large ground, there is no formula, method or set of calculations & procedure available which will help in drawing an ellipse of given length and width on ground. Whenever a field engineer is to start the work of an ellipse-shaped structure like elliptical conference hall, screening chamber and pump chamber in disposal work etc., it is cumbersome for him to give demarcation of the structure on the big surface of the ground. No procedure is available, even in Google. A set of formulas with calculations has been made which helps the field engineer to draw an true and perfect ellipse of given length and width on the large ground very easily so as to start the construction work of elliptical structure. Based on these formulas a civil Engineering tool kit has been made with the help of which we can make perfect ellipse of desired dimensions on very large surface. The Patent of the tool kit has been filed in Intellectual Property India with Patent Filing Number: 201611026153 and Patent Application Filing Date: 30.07.2016. An App named ‘KC’s Mesh Formula’ has also been made to ease the calculation work. This can be downloaded from Play Store. After adopting these formulas and tool kit, a field engineer will not face difficulty in drawing ellipse on the ground to start the work.

Keywords: ellipse, elliptical structure, foci, string, wooden peg

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Authors: Omkar Gaonkar, Indumathi Nambi, Suresh G. Kumar

Abstract:

The functional and morphological aspects of soil structure determine the soil quality. The dispersion of colloidal soil particles, especially the clay fraction and rupture of soil aggregates, both of which play an important role in soil structure development, lead to degradation of soil quality. The main objective of this work was to determine the effect of the behaviour of soil colloids on the agricultural soil structure and quality. The effect of commercial humic acid and soil natural organic matter on the electrical and structural properties of the soil colloids was also studied. Agricultural soil, belonging to the sandy loam texture class from northern part of India was considered in this study. In order to understand the changes in the soil quality in the presence and absence of humic acids, the soil fabric and structure was analyzed by X-ray diffraction (XRD), Fourier Transform Infrared (FTIR) Spectroscopy and Scanning Electron Microscopy (SEM). Electrical properties of natural soil colloids in aqueous suspensions were assessed by zeta potential measurements at varying pH values with and without the presence of humic acids. The influence of natural organic matter was analyzed by oxidizing the natural soil organic matter with hydrogen peroxide. The zeta potential of the soil colloids was found to be negative in the pH range studied. The results indicated that hydrogen peroxide treatment leads to deflocculation of colloidal soil particles. In addition, the humic acids undergoes effective adsorption onto the soil surface imparting more negative zeta potential to the colloidal soil particles. The soil hydrophilicity decreased in the presence of humic acids which was confirmed by surface free energy determination. Thus, it can be concluded that the presence of humic acids altered the soil fabric and structure, thereby affecting the soil quality. This study assumes significance in understanding soil aggregation and the interactions at soil solid-liquid interface.

Keywords: humic acids, natural organic matter, zeta potential, soil quality

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Authors: Sittipong Jarernprasert, Enrique Bazan-Zurita, Paul C. Rizzo

Abstract:

Currently, seismic probabilistic risk assessments (SPRA) for nuclear facilities use In-Structure Response Spectra (ISRS) in the calculation of fragilities for systems and components. ISRS are calculated via dynamic analyses of the host building subjected to two orthogonal components of horizontal ground motion. Each component is defined as the median motion in any horizontal direction. Structural engineers applied the components along selected X and Y Cartesian axes. The ISRS at different locations in the building are also calculated in the X and Y directions. The choice of the directions of X and Y are not specified by the ground motion model with respect to geographic coordinates, and are rather arbitrarily selected by the structural engineer. Normally, X and Y coincide with the “principal” axes of the building, in the understanding that this practice is generally conservative. For SPRA purposes, however, it is desirable to remove any conservatism in the estimates of median ISRS. This paper examines the effects of the direction of horizontal seismic motion on the ISRS on typical nuclear structure. We also evaluate the variability of ISRS calculated along different horizontal directions. Our results indicate that some central measures of the ISRS provide robust estimates that are practically independent of the selection of the directions of the horizontal Cartesian axes.

Keywords: seismic, directionality, in-structure response spectra, probabilistic risk assessment

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Authors: Harsha B. R., K. S. Anil Kumar

Abstract:

A profile was dug at the University of Agricultural Sciences, Bangalore, where grapes were intensively cultivated for 25 years on the dimension of 1.5 × 1.5 × 1.5 m. Demarcation was done on the basis of texture, structure, colour, and the details like depth, texture, colour, consistency, rock fragments, presence of mottles, and structure were recorded and studied according to standard performa of soil profile description. Horizons noticed were Ap, Bt1, Bt2, Bt3, Bt4C, Bt5C and BC with respective depths of 0-13, 13-37, 37-60, 60-78, 78-104, 104-130 and 130-151+ cm. The reddish-brown colour was noticed in Ap, Bt1, and Bt2 horizons. The sub-angular blocky structure was observed in all the layers with slightly acid in reaction. Clear and abrupt smooth boundaries were present between two respective layers with clayey texture in all the horizons except the Ap horizon, which was clay loam in texture. Variegated soil colours and iron concretions were observed in Bt4, Bt5, and BC horizons. Clay skins were observed in Bt and BC horizons. Soils were of highly friable consistency for grapes cultivation.

Keywords: soil morphology, horizons, clay skins, consistency, vineyards

Procedia PDF Downloads 125

Authors: Weikang Gong, Chunhua Li

Abstract:

Dynamics plays an essential role in function exertion of proteins. Elastic network model (ENM), a harmonic potential-based and cost-effective computational method, is a valuable and efficient tool for characterizing the intrinsic dynamical properties encoded in biomacromolecule structures and has been widely used to detect the large-amplitude collective motions of proteins. Gaussian network model (GNM) and anisotropic network model (ANM) are the two often-used ENM models. In recent years, many ENM variants have been proposed. Here, we propose a small but effective modification (denoted as modified mENM) to the multiscale ENM (mENM) where fitting weights of Kirchhoff/Hessian matrixes with the least square method (LSM) is modified since it neglects the details of pairwise interactions. Then we perform its comparisons with the original mENM, traditional ENM, and parameter-free ENM (pfENM) on reproducing dynamical properties for the six representative proteins whose molecular dynamics (MD) trajectories are available in http://mmb.pcb.ub.es/MoDEL/. In the results, for B-factor prediction, mENM achieves the best performance among the four ENM models. Additionally, it is noted that with the weights of the multiscale Kirchhoff/Hessian matrixes modified, interestingly, the modified mGNM/mANM still has a much better performance than the corresponding traditional ENM and pfENM models. As to dynamical cross-correlation map (DCCM) calculation, taking the data obtained from MD trajectories as the standard, mENM performs the worst while the results produced by the modified mENM and pfENM models are close to those from MD trajectories with the latter a little better than the former. Generally, ANMs perform better than the corresponding GNMs except for the mENM. Thus, pfANM and the modified mANM, especially the former, have an excellent performance in dynamical cross-correlation calculation. Compared with GNMs (except for mGNM), the corresponding ANMs can capture quite a number of positive correlations for the residue pairs nearly largest distances apart, which is maybe due to the anisotropy consideration in ANMs. Furtherly, encouragingly the modified mANM displays the best performance in capturing the functional motional modes, followed by pfANM and traditional ANM models, while mANM fails in all the cases. This suggests that the consideration of long-range interactions is critical for ANM models to produce protein functional motions. Based on the analyses, the modified mENM is a promising method in capturing multiple dynamical characteristics encoded in protein structures. This work is helpful for strengthening the understanding of the elastic network model and provides a valuable guide for researchers to utilize the model to explore protein dynamics.

Keywords: elastic network model, ENM, multiscale ENM, molecular dynamics, parameter-free ENM, protein structure

Procedia PDF Downloads 113

Authors: Yogendra K. Karna, Lauren T. Bennett

Abstract:

Fire-tolerant eucalypt forests are one of the major forest ecosystems of south-eastern Australia and thought to be highly resistant to frequent high severity wildfires. However, the impact of different severity wildfires on the canopy structure of fire-tolerant forest type is under-studied, and there are significant knowledge gaps in relation to the assessment of tree and stand level canopy structural dynamics and recovery after fire. Assessment of canopy structure is a complex task involving accurate measurements of the horizontal and vertical arrangement of the canopy in space and time. This study examined the utility of multitemporal, small-footprint lidar data to describe the changes in the horizontal and vertical canopy structure of fire-tolerant eucalypt forests seven years after wildfire of different severities from the tree to stand level. Extensive ground measurements were carried out in four severity classes to describe and validate canopy cover and height metrics as they change after wildfire. Several metrics such as crown height and width, crown base height and clumpiness of crown were assessed at tree and stand level using several individual tree top detection and measurement algorithm. Persistent effects of high severity fire 8 years after both on tree crowns and stand canopy were observed. High severity fire increased the crown depth but decreased the crown projective cover leading to more open canopy.

Keywords: canopy gaps, canopy structure, crown architecture, crown projective cover, multi-temporal lidar, wildfire severity

Procedia PDF Downloads 164

Authors: A. Melka, N. Slater, A. Mualem, Y. Louzoun

Abstract:

Networks are often presented as containing a “core” and a “periphery.” The existence of a core suggests that some vertices are central and form the skeleton of the network, to which all other vertices are connected. An alternative view of graphs is through communities. Multiple measures have been proposed for dense communities in graphs, the most classical being k-cliques, k-cores, and k-plexes, all presenting groups of tightly connected vertices. We here show that the edge number thresholds for such communities to emerge and for their percolation into a single dense connectivity component are very close, in all networks studied. These percolating cliques produce a natural core and periphery structure. This result is generic and is tested in configuration models and in real-world networks. This is also true for k-cores and k-plexes. Thus, the emergence of this connectedness among communities leading to a core is not dependent on some specific mechanism but a direct result of the natural percolation of dense communities.

Keywords: cliques, core structure, percolation, phase transition

Procedia PDF Downloads 163