Search results for: molecular dipole moment

Authors: Saimir Heta, Ilma Robo, Vera Ostreni, Glorja Demika, Sonila Kapaj

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Suturing, as a procedure of joining the lips of the lembo or wound, is important at the beginning of the healing process. This procedure helps to pass the healing process from the procedure per secundam to the stages of healing per primam, thus logically reducing the healing time of the wound. The element that remains in the individual selection of the dentist applying the suture is the selection of the suture material. At a moment when some types of sutures are offered for use, some elements should be considered in the selection of the suture depending on the constituent material, the cross-section of the suture elements, and whether it collects bacteria in the "pits" created by the material. The presence of bacteria is a source of infection and possible delay in the healing of the sutured wound. Conclusion: The marketing of suture types offers a variety of materials, from which the selection of the most suitable suture type for specific application cases is a personal indication of the dental surgeon, based on professional experiences and knowledge in the field.

Keywords: suture, suture material, types of sutures, clinical application

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Authors: Gabriel Jinga, Madalina Dumitru

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The objective of this paper is to present the process of change in management accounting in Romania, a former communist country from Eastern Europe. In order to explain this process, we used the contingency and institutional theories. We focused on the following directions: the presentation of the scientific context and motivation of this research and the case study. We presented the state of the art in the process of change in the management accounting from the international and national perspective. We also described the evolution of management accounting in Romania in the context of economic and political changes. An important moment was the fall of communism in 1989. This represents a starting point for a new economic environment and for new management accounting. Accordingly, we developed a case study which presented this evolution. The conclusion of our research was that the changes in the management accounting system of the company analysed occurred in the same time with the institutionalization of some elements (e.g. degree of competition, training and competencies in management accounting). The management accounting system was modeled by the contingencies specific to this company (e.g. environment, industry, strategy).

Keywords: management accounting, change, Romania, contingency, institutional theory

Procedia PDF Downloads 503

Authors: M. Pepe, S. Ackermann, L. Fregonese, C. Achille

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3D models obtained with advanced survey techniques such as close-range photogrammetry and laser scanner are nowadays particularly appreciated in Cultural Heritage and Archaeology fields. In order to produce high quality models representing archaeological evidences and anthropological artifacts, the appearance of the model (i.e. color) beyond the geometric accuracy, is not a negligible aspect. The integration of the close-range photogrammetry survey techniques with the laser scanner is still a topic of study and research. By combining point cloud data sets of the same object generated with both technologies, or with the same technology but registered in different moment and/or natural light condition, could construct a final point cloud with accentuated color dissimilarities. In this paper, a methodology to uniform the different data sets, to improve the chromatic quality and to highlight further details by balancing the point color will be presented.

Keywords: color models, cultural heritage, laser scanner, photogrammetry

Procedia PDF Downloads 272

Authors: Kevin A. Droguett, Edwin G. Pérez, Denis Fuentealba, Margarita E. Aliaga, Angélica M. Fierro

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Supramolecular chemistry is a field of growing interest. Moreover, studying the formation of host-guest complexes between macrocycles and dyes is highly attractive due to their potential applications. Examples of the above are drug delivery, catalytic process, and sensing, among others. There are different dyes of interest in the literature; one example is the quinolinone derivatives. Those molecules have good optical properties and chemical and thermal stability, making them suitable for developing fluorescent probes. Secondly, several macrocycles can be seen in the literature. One example is the cucurbiturils. This water-soluble macromolecule family has a hydrophobic cavity and two identical carbonyl portals. Additionally, the thermodynamic analysis of those supramolecular systems could help understand the affinity between the host and guest, their interaction, and the main stabilization energy of the complex. In this work, two 7-(diethylamino) quinoline-2 (1H)-one derivative (QD1-2) and their interaction with cucurbit[7]uril (CB[7]) were studied from an experimental and in-silico point of view. For the experimental section, the complexes showed a 1:1 stoichiometry by HRMS-ESI and isothermal titration calorimetry (ITC). The inclusion of the derivatives on the macrocycle lends to an upward shift in the fluorescence intensity, and the pKa value of QD1-2 exhibits almost no variation after the formation of the complex. The thermodynamics of the inclusion complexes was investigated using ITC; the results demonstrate a non-classical hydrophobic effect with a minimum contribution from the entropy term and a constant binding on the order of 106 for both ligands. Additionally, dynamic molecular studies were carried out during 300 ns in an explicit solvent at NTP conditions. Our finding shows that the complex remains stable during the simulation (RMSD ~1 Å), and hydrogen bonds contribute to the stabilization of the systems. Finally, thermodynamic parameters from MMPBSA calculations were obtained to generate new computational insights to compare with experimental results.

Keywords: host-guest complexes, molecular dynamics, quinolin-2(1H)-one derivatives dyes, thermodynamics

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Authors: Marzie Shahini, Alireza Bagheri Sabbagh, Rasoul Mirghaderi, Paul C. Davidson

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The focus of this paper is to incorporating the slotted bolted connection into the cold-formed steel (CFS) beams with aim of increasing inelastic bending capacity through bolt slip. An extensive finite element analysis was conducted on the through plate CFS bolted connections which are equipped with the slotted hole. The studied parameters in this paper included the following: CFS beam section geometry, the value of slip force, CFS beam thickness. The numerical results indicate that CFS slotted bolted connection exhibit higher inelastic capacity in terms of ductility compare to connection with standards holes. Moreover, the effect of slip force was analysed by comparing the moment-rotation curves of different models with different slip force value. As a result, as the slip force became lower, there was a tendency for the plastic strain to extend from the CFS member to the connection region.

Keywords: slip-critical bolted connection, inelastic capacity, slotted holes, cold-formed steel, bolt slippage, slip force

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Authors: Ji Zhou, Jung Hee Seo, Rajat Mittal

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Fish move in groups for foraging, reproduction, predator protection, and hydrodynamic efficiency. Schooling's predator protection involves the "many eyes" theory, which increases predator detection probability in a group. Reduced visual signature in a group scales with school size, offering per-capita protection. The ‘confusion effect’ makes it hard for predators to target prey in a group. These benefits, however, all focus on vision-based sensing, overlooking sound-based detection. Fish, including predators, possess sophisticated sensory systems for pressure waves and underwater sound. The lateral line system detects acoustic waves, while otolith organs sense infrasound, and sharks use an auditory system for low-frequency sounds. Among sound generation mechanisms of fish, the mechanism of dipole sound relates to hydrodynamic pressure forces on the body surface of the fish and this pressure would be affected by group swimming. Thus, swimming within a group could affect this hydrodynamic noise signature of fish and possibly serve as an additional protection afforded by schooling, but none of the studies to date have explored this effect. BAUVs with fin-like propulsors could reduce acoustic noise without compromising performance, addressing issues of anthropogenic noise pollution in marine environments. Therefore, in this study, we used our in-house immersed-boundary method flow and acoustic solver, ViCar3D, to simulate fish schools consisting of four swimmers in the classic ‘diamond’ configuration and discussed the feasibility of yielding higher swimming efficiency and controlling far-field sound signature of the school. We examine the effects of the relative phase of fin flapping of the swimmers and the simulation results indicate that the phase of the fin flapping is a dominant factor in both thrust enhancement and the total sound radiated into the far-field by a group of swimmers. For fish in the “diamond” configuration, a suitable combination of the relative phase difference between pairs of leading fish and trailing fish can result in better swimming performance with significantly lower hydroacoustic noise.

Keywords: fish schooling, biopropulsion, hydrodynamics, hydroacoustics

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Authors: Qin Yang, Fan Zhang, Juan Du, Chongkui Sun, Krishna Kota, Yun-Ling Zheng

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Telomeres are specialized structures at chromosome ends consisting of tandem repetitive DNA sequences [(TTAGGG)n in humans] and associated proteins, which are necessary for telomere function. Telomere lengths are tightly regulated within a narrow range in normal human somatic cells, the basis of cellular senescence and aging. Previous studies have extensively focused on how short telomeres are extended and have demonstrated that telomerase plays a central role in telomere maintenance through elongating the short telomeres. However, the molecular mechanisms of regulating excessively long telomeres are unknown. Here, we found that telomerase enzymatic component hTERT plays a dual role in the regulation of telomeres length. We analyzed single telomere alterations at each chromosomal end led to the discoveries that hTERT shortens excessively long telomeres and elongates short telomeres simultaneously, thus maintaining the optimal telomere length at each chromosomal end for an efficient protection. The hTERT-mediated telomere shortening removes large segments of telomere DNA rapidly without inducing telomere dysfunction foci or affecting cell proliferation, thus it is mechanistically distinct from rapid telomere deletion. We found that expression of hTERT generates telomeric circular DNA, suggesting that telomere homologous recombination may be involved in this telomere shortening process. Moreover, the hTERT-mediated telomere shortening is required its enzymatic activity, but telomerase RNA component hTR is not involved in it. Furthermore, shelterin protein TPP1 interacts with hTERT and recruits it on telomeres to mediate telomere shortening. In addition, telomere-associated proteins, DKC1 and TCAB1 also play roles in this process. This novel hTERT-mediated telomere shortening mechanism not only exists in cancer cells, but also in primary human cells. Thus, the hTERT-mediated telomere shortening is expected to shift the paradigm on current molecular models of telomere length maintenance, with wide-reaching consequences in cancer and aging fields.

Keywords: aging, hTERT, telomerase, telomeres, human cells

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Authors: Oleg Reva, Ilya Korotetskiy, Marina Lankina, Murat Kulmanov, Aleksandr Ilin

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Molecular docking approaches are widely used for design of new antibiotics and modeling of antibacterial activities of numerous ligands which bind specifically to active centers of indispensable enzymes and/or key signaling proteins of pathogens. Widespread drug resistance among pathogenic microorganisms calls for development of new antibiotics specifically targeting important metabolic and information pathways. A generally recognized problem is that almost all molecular targets have been identified already and it is getting more and more difficult to design innovative antibacterial compounds to combat the drug resistance. A promising way to overcome the drug resistance problem is an induction of reversion of drug resistance by supplementary medicines to improve the efficacy of the conventional antibiotics. In contrast to well established computer-based drug design, modeling of drug resistance reversion still is in its infancy. In this work, we proposed an approach to identification of compensatory genetic variants reducing the fitness cost associated with the acquisition of drug resistance by pathogenic bacteria. The approach was based on an analysis of the population genetic of Mycobacterium tuberculosis and on results of experimental modeling of the drug resistance reversion induced by a new anti-tuberculosis drug FS-1. The latter drug is an iodine-containing nanomolecular complex that passed clinical trials and was admitted as a new medicine against MDR-TB in Kazakhstan. Isolates of M. tuberculosis obtained on different stages of the clinical trials and also from laboratory animals infected with MDR-TB strain were characterized by antibiotic resistance, and their genomes were sequenced by the paired-end Illumina HiSeq 2000 technology. A steady increase in sensitivity to conventional anti-tuberculosis antibiotics in series of isolated treated with FS-1 was registered despite the fact that the canonical drug resistance mutations identified in the genomes of these isolates remained intact. It was hypothesized that the drug resistance phenotype in M. tuberculosis requires an adjustment of activities of many genes to compensate the fitness cost of the drug resistance mutations. FS-1 cased an aggravation of the fitness cost and removal of the drug-resistant variants of M. tuberculosis from the population. This process caused a significant increase in genetic heterogeneity of the Mtb population that was not observed in the positive and negative controls (infected laboratory animals left untreated and treated solely with the antibiotics). A large-scale search for linkage disequilibrium associations between the drug resistance mutations and genetic variants in other genomic loci allowed identification of target proteins, which could be influenced by supplementary drugs to increase the fitness cost of the drug resistance and deprive the drug-resistant bacterial variants of their competitiveness in the population. The approach will be used to improve the efficacy of FS-1 and also for computer-based design of new drugs to combat drug-resistant infections.

Keywords: complete genome sequencing, computational modeling, drug resistance reversion, Mycobacterium tuberculosis

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Authors: Ciro Sobrinho Campolina Martins, Halison da Silva Pereira, Vitor Mainenti Leal Lopes

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Unmanned Aerial vehicles (UAVs) has been used in a wide range of applications, from precise agriculture monitoring for irrigation and fertilization to military attack missions. Long range performance is required for many of these applications. Tailless aircrafts are commonly used as long-range configurations and, due to its small amount of stability, the airfoil shape design of its wings plays a central role on the performance of the airplane. In this work, a new family of flying wing airfoils is designed for low Reynolds number flows, typical of small-middle UAVs. Camber, thickness and their maximum positions in the chord are variables used for the airfoil geometry optimization. Aerodynamic non-dimensional coefficients were obtained by the well-established Panel Method. High efficient airfoils with small pitch moment coefficient are obtained from the analysis described and its aerodynamic polars are plotted.

Keywords: airfoil design, flying wing, low Reynolds number, tailless aircraft, UAV

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Authors: Alberto Enrique Molina Lozano, María Teresa Cortés Montañez

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Polyaniline (PANI) photoelectrodes were electrochemically synthesized through electrodeposition employing three techniques: chronoamperometry (CA), cyclic voltammetry (CV), and potential pulse (PP) methods. The substrate used for electrodeposition was a fluorine-doped tin oxide (FTO) glass with dimensions of 2.5 cm x 1.3 cm. Subsequently, structural and optical characterization was conducted utilizing Fourier-transform infrared (FTIR) spectroscopy and UV-visible (UV-vis) spectroscopy, respectively. The FTIR analysis revealed variations in the molar ratio of benzenoid to quinonoid rings within the PANI polymer matrix, indicative of differing oxidation states arising from the distinct electropolymerization methodologies employed. In the optical characterization, differences in the energy band gap (Eg) values and positions of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were observed, attributable to variations in doping levels and structural irregularities introduced during the electropolymerization procedures. To assess the charge transfer properties of the PANI photoelectrodes, electrochemical impedance spectroscopy (EIS) experiments were carried out within a 0.1 M sodium sulfate (Na₂SO₄) electrolyte. The results displayed a substantial decrease in charge transfer resistance with the PANI coatings compared to uncoated substrates, with PANI obtained through cyclic voltammetry (CV) presenting the lowest charge transfer resistance, contrasting PANI obtained via chronoamperometry (CA) and potential pulses (PP). Subsequently, the photoactive response of the PANI photoelectrodes was measured through linear sweep voltammetry (LSV) and chronoamperometry. The photoelectrochemical measurements revealed a discernible photoactivity in all PANI-coated electrodes. However, PANI electropolymerized through CV displayed the highest photocurrent. Interestingly, PANI derived from chronoamperometry (CA) exhibited the highest degree of stable photocurrent over an extended temporal interval.

Keywords: PANI, photocurrent, photoresponse, charge separation, recombination

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Authors: Pavlo Selyshchev, Samuel Akintunde

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A theoretical approach to consider formation of chemical compound layer at the interface between initial substances A and B due to the interfacial interaction and diffusion is developed. It is considered situation when speed of interfacial interaction is large enough and diffusion of A-atoms through AB-layer is much more then diffusion of B-atoms. Atoms from A-layer diffuse toward B-atoms and form AB-atoms on the surface of B-layer. B-atoms are assumed to be immobile. The growth kinetics of the AB-layer is described by two differential equations with non-linear coupling, producing a good fit to the experimental data. It is shown that growth of the thickness of the AB-layer determines by dependence of chemical reaction rate on reactants concentration. In special case the thickness of the AB-layer can grow linearly or parabolically depending on that which of processes (interaction or the diffusion) controls the growth. The thickness of AB-layer as function of time is obtained. The moment of time (transition point) at which the linear growth are changed by parabolic is found.

Keywords: phase formation, binary systems, interfacial reaction, diffusion, compound layers, growth kinetics

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Authors: Gabriel Jinga, Madalina Dumitru

Abstract:

The objective of this paper is to present the process of change in management accounting in Romania, a former communist country from Eastern Europe. In order to explain this process, we used the contingency and institutional theories. We focused on the following directions: the presentation of the scientific context and motivation of this research and the case study. We presented the state of the art in the process of change in the management accounting from the international and national perspective. We also described the evolution of management accounting in Romania in the context of economic and political changes. An important moment was the fall of communism in 1989. This represents a starting point for a new economic environment and for new management accounting. Accordingly, we developed a case study which presented this evolution. The conclusion of our research was that the changes in the management accounting system of the company analysed occurred in the same time with the institutionalisation of some elements (e.g. degree of competition, training and competencies in management accounting). The management accounting system was modelled by the contingencies specific to this company (e.g. environment, industry, strategy).

Keywords: management accounting, change, Romania, contingency and institutional theory

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Authors: L. M. Chinh

Abstract:

Vam Cong Bridge beside Can Tho Bridge is the next cable-stayed bridge spanning the Hau River, connecting Lap Vo district with Thot Not district. After construction by the end of 2018, the Vam Cong Bridge with Cao Lanh Bridge will help to improve the road network in this region of Mekong Delta. For this bridge, the SHM system also had designed for two stages – construction stage and exploitation stage. At the moment over 65% of the bridge construction had completed, and the bridge will be completed at the end of 2018. During the construction stage, the SHM system had been install to monitor behaviors of the bridge. Based on the study of the design documentation of the SHM system of the Vam Cong Bridge and site visit during construction work, many designs and installation errors have been detected. In this paper author thoroughly analyzed the pros and cons of this SHM system, simultaneously make conclusions and recommendations for this system. Specially concentrated on the possibility of implementing the acoustic emission method (AE) into this SHM system, which is an alternative to the further development of the system, enabling a full and cost-effective solution for the bridge management, which is of utmost importance for the service life and safe operation of the bridge.

Keywords: SHM system, design and installation, Vam Cong bridge, construction stage, acoustic emission method (AE)

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Authors: Seyed Reza Mirdehghan, Mohammad Reza Haeri Yazdi

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In this paper, the stability and the performance of a two-degree-of-freedom robot under an interaction with a unknown environment has been investigated. The time when the robot returns to its initial position after an interaction and the primary resistance of the robot against the impact must be reduced. Thus, the applied torque on the motor will be reduced. The impedance control is an appropriate method for robot control in these conditions. The stability of the robot at interaction moment was transformed to be a robust stability problem. The dynamic of the unknown environment was modeled as a weight function and the stability of the robot under an interaction with the environment has been investigated using the robust control concept. To improve the performance of the system, a force controller has been designed which the normalized impedance after interaction has been reduced. The resistance of the robot has been considered as a normalized cost function and its value was 0.593. The results has showed reduction of resistance of the robot against impact and the reduction of convergence time by lower than one second.

Keywords: impedance control, control system, robots, interaction

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Authors: Sonia Boscenco, Zihan Wang, Euclides José de Mendoça Filho, João Paulo Hoppe, Irina Pokhvisneva, Geoffrey B.C. Hall, Michael J. Meaney, Patricia Pelufo Silveira

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Entropy can be described as a measure of the number of states of a system, and when used in the context of physiological time-based signals, it serves as a measure of complexity. In functional connectivity data, entropy can account for the moment-to-moment variability that is neglected in traditional functional magnetic resonance imaging (fMRI) analyses. While brain fMRI resting state entropy has been associated with some pathological conditions like schizophrenia, no investigations have explored the association between brain entropy measures and individual differences in child behavior in healthy children. We describe a novel exploratory approach to evaluate brain fMRI resting state data in two child cohorts, and MAVAN (N=54, 4.5 years, 48% males) and GUSTO (N = 206, 4.5 years, 48% males) and its associations to child behavior, that can be used in future research in the context of child exposures and long-term health. Following rs-fMRI data pre-processing and Shannon entropy calculation across 32 network regions of interest to acquire 496 unique functional connections, partial correlation coefficient analysis adjusted for sex was performed to identify associations between entropy data and Strengths and Difficulties questionnaire in MAVAN and Child Behavior Checklist domains in GUSTO. Significance was set at p < 0.01, and we found eight significant associations in GUSTO. Negative associations were found between two frontoparietal regions and cerebellar posterior and oppositional defiant problems, (r = -0.212, p = 0.006) and (r = -0.200, p = 0.009). Positive associations were identified between somatic complaints and four default mode connections: salience insula (r = 0.202, p < 0.01), dorsal attention intraparietal sulcus (r = 0.231, p = 0.003), language inferior frontal gyrus (r = 0.207, p = 0.008) and language posterior superior temporal gyrus (r = 0.210, p = 0.008). Positive associations were also found between insula and frontoparietal connection and attention deficit / hyperactivity problems (r = 0.200, p < 0.01), and insula – default mode connection and pervasive developmental problems (r = 0.210, p = 0.007). In MAVAN, ten significant associations were identified. Two positive associations were found = with prosocial scores: the salience prefrontal cortex and dorsal attention connection (r = 0.474, p = 0.005) and the salience supramarginal gyrus and dorsal attention intraparietal sulcus (r = 0.447, p = 0.008). The insula and prefrontal connection were negatively associated with peer problems (r = -0.437, p < 0.01). Conduct problems were negatively associated with six separate connections, the left salience insula and right salience insula (r = -0.449, p = 0.008), left salience insula and right salience supramarginal gyrus (r = -0.512, p = 0.002), the default mode and visual network (r = -0.444, p = 0.009), dorsal attention and language network (r = -0.490, p = 0.003), and default mode and posterior parietal cortex (r = -0.546, p = 0.001). Entropy measures of resting state functional connectivity can be used to identify individual differences in brain function that are correlated with variation in behavioral problems in healthy children. Further studies applying this marker into the context of environmental exposures are warranted.

Keywords: child behaviour, functional connectivity, imaging, Shannon entropy

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Authors: Mahdi Shokrollahi

Abstract:

Over the past years, much research has been conducted on the vulnerability of structures to earthquakes, which only horizontal components of the earthquake were considered in their seismic analysis and vertical earthquake acceleration especially in near-fault area was less considered. The investigation of the mappings shows that vertical earthquake acceleration can be significantly closer to the maximum horizontal earthquake acceleration, and even exceeds it in some cases. This study has compared the behavior of different members of three steel moment frame with a buckling-restrained brace (BRB), one time only by considering the horizontal component and again by considering simultaneously the horizontal and vertical components under the three mappings of the near-fault area and the effect of vertical acceleration on structural responses is investigated. Finally, according to the results, the vertical component of the earthquake has a greater effect on the axial force of the columns and the vertical displacement of the middle of the beams of the different classes and less on the lateral displacement of the classes.

Keywords: vertical earthquake acceleration, near-fault area, steel frame, horizontal and vertical component of earthquake, buckling-restrained brace

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Authors: Seyed Amin Vakili, Sahar Sadat Vakili, Seyed Ehsan Vakili, Nader Abdoli Yazdi

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The aim of this paper is to examine the behavior of elastic stability of reinforced and composite concrete struts with axial loads. The objective of this study is to verify the ability of the Modified Newmark Method to include geometric non-linearity in addition to non-linearity due to cracking, and also to show the advantage of the established method to reconsider an ignored minor parameter in mathematical modeling, such as the effect of the cracking by extra geometric bending moment Ny on cross-section properties. The purpose of this investigation is not to present some new results for the instability of reinforced or composite concrete columns. Therefore, no kinds of non-linearity involved in the problem are considered here. Only as mentioned, it is a part of the verification of the new established method to solve two kinds of non-linearity P- δ effect and cracking together simultaneously. However, the Modified Newmark Method can be used to solve non-linearity of materials and time-dependent behavior of concrete. However, since it is out of the scope of this article, it is not considered.

Keywords: stability, buckling, modified newmark method, reinforced

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Authors: Shrawan Baghel, Helen Cathcart, Biall J. O'Reilly

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Amorphous drug formulations have great potential to enhance solubility and thus bioavailability of BCS class II drugs. However, the higher free energy and molecular mobility of the amorphous form lowers the activation energy barrier for crystallization and thermodynamically drives it towards the crystalline state which makes them unstable. Accurate determination of the crystallization tendency/kinetics is the key to the successful design and development of such systems. In this study, dipyridamole (DPM) and cinnarizine (CNZ) has been selected as model compounds. Thermodynamic fragility (m_T) is measured from the heat capacity change at the glass transition temperature (Tg) whereas dynamic fragility (m_D) is evaluated using methods based on extrapolation of configurational entropy to zero 〖(m〗_(D_CE )), and heating rate dependence of Tg 〖(m〗_(D_Tg)). The mean relaxation time of amorphous drugs was calculated from Vogel-Tammann-Fulcher (VTF) equation. Furthermore, the correlation between fragility and glass forming ability (GFA) of model drugs has been established and the relevance of these parameters to crystallization of amorphous drugs is also assessed. Moreover, the crystallization kinetics of model drugs under isothermal conditions has been studied using Johnson-Mehl-Avrami (JMA) approach to determine the Avrami constant ‘n’ which provides an insight into the mechanism of crystallization. To further probe into the crystallization mechanism, the non-isothermal crystallization kinetics of model systems was also analysed by statistically fitting the crystallization data to 15 different kinetic models and the relevance of model-free kinetic approach has been established. In addition, the crystallization mechanism for DPM and CNZ at each extent of transformation has been predicted. The calculated fragility, glass forming ability (GFA) and crystallization kinetics is found to be in good correlation with the stability prediction of amorphous solid dispersions. Thus, this research work involves a multidisciplinary approach to establish fragility, GFA and crystallization kinetics as stability predictors for amorphous drug formulations.

Keywords: amorphous, fragility, glass forming ability, molecular mobility, mean relaxation time, crystallization kinetics, stability

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Authors: Johna Bernice Ablaza, Bryan Lim Corpuz, Joanna Marie Estrada, Mary Ann Cristine Olgado, Rhina Recato

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This study aimed to describe the mathematical beliefs and attitudes in relation to the mathematics performance of freshman college students. The descriptive design using the correlational study was used to describe the relationship among mathematical beliefs, attitudes, and performance of freshman college students. This study involved one hundred fifty (150) freshman college students of Philippine Normal University during the third trimester of school year 2015-2016. The research instruments used to gather the information needed in the study are the beliefs about Mathematics Questionnaire, the KIM-Project Questionnaire, and the ACT Compass Mathematics Test. The data gathered were analyzed using the percentages, mean, standard deviation, and Pearson r-moment correlation. The results of this study have shown that although students believe that Mathematics is significant in their lives, the overall result on their beliefs and attitudes are positively low. There is a significant relationship between the students’ mathematical beliefs and mathematics performance. Likewise, their attitudes in mathematics have significant relationship to mathematics performance.

Keywords: attitudes, diligence, interest, mathematical beliefs, mathematical performance, self-confidence

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Authors: S. Pradhan, V. Kumaran

Abstract:

Centrifugal gas separation processes effect separation by utilizing the difference in the mole fraction in a high speed rotating cylinder caused by the difference in molecular mass, and consequently the centrifugal force density. These have been widely used in isotope separation because chemical separation methods cannot be used to separate isotopes of the same chemical species. More recently, centrifugal separation has also been explored for the separation of gases such as carbon dioxide and methane. The efficiency of separation is critically dependent on the secondary flow generated due to temperature gradients at the cylinder wall or due to inserts, and it is important to formulate accurate models for this secondary flow. The widely used Onsager model for secondary flow is restricted to very long cylinders where the length is large compared to the diameter, the limit of high stratification parameter, where the gas is restricted to a thin layer near the wall of the cylinder, and it assumes that there is no mass difference in the two species while calculating the secondary flow. There are two objectives of the present analysis of the rarefied gas flow in a rotating cylinder. The first is to remove the restriction of high stratification parameter, and to generalize the solutions to low rotation speeds where the stratification parameter may be O (1), and to apply for dissimilar gases considering the difference in molecular mass of the two species. Secondly, we would like to compare the predictions with molecular simulations based on the direct simulation Monte Carlo (DSMC) method for rarefied gas flows, in order to quantify the errors resulting from the approximations at different aspect ratios, Reynolds number and stratification parameter. In this study, we have obtained analytical and numerical solutions for the secondary flows generated at the cylinder curved surface and at the end-caps due to linear wall temperature gradient and external gas inflow/outflow at the axis of the cylinder. The effect of sources of mass, momentum and energy within the flow domain are also analyzed. The results of the analytical solutions are compared with the results of DSMC simulations for three types of forcing, a wall temperature gradient, inflow/outflow of gas along the axis, and mass/momentum input due to inserts within the flow. The comparison reveals that the boundary conditions in the simulations and analysis have to be matched with care. The commonly used diffuse reflection boundary conditions at solid walls in DSMC simulations result in a non-zero slip velocity as well as a temperature slip (gas temperature at the wall is different from wall temperature). These have to be incorporated in the analysis in order to make quantitative predictions. In the case of mass/momentum/energy sources within the flow, it is necessary to ensure that the homogeneous boundary conditions are accurately satisfied in the simulations. When these precautions are taken, there is excellent agreement between analysis and simulations, to within 10 %, even when the stratification parameter is as low as 0.707, the Reynolds number is as low as 100 and the aspect ratio (length/diameter) of the cylinder is as low as 2, and the secondary flow velocity is as high as 0.2 times the maximum base flow velocity.

Keywords: rotating flows, generalized onsager and carrier-Maslen model, DSMC simulations, rarefied gas flow

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Authors: Dae Kyung Choi, Won Man Park, Kyungsoo Kim, Yoon Hyuk Kim

Abstract:

The interspinous process devices have been recently used due to its advantages such as minimal invasiveness and less subsidence of the implant to the osteoporotic bone. In this paper, we have analyzed the influences of ligature tightening of several interspinous process devices using finite element analysis. Four types of interspinous process implants were inserted to the L3-4 spinal motion segment based on their surgical protocols. Inferior plane of L4 vertebra was fixed and 7.5 Nm of extension moment were applied on superior plane of L3 vertebra with 400N of compressive load along follower load direction and pretension of the ligature. The stability of the spinal unit was high enough than that of intact model. The higher value of pretension in the ligature led the decrease of dynamic stabilization effect in cases of the WallisTM, DiamTM, Viking, and Spear®. The results of present study could be used to evaluate surgical option and validate the biomechanical characteristics of the spinal implants.

Keywords: interspinous process device, bone fracture risk, lumbar spine, finite element analysis

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Authors: Eva Nedeliakova, Juraj Camaj, Jaroslav Masek

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This contribution is focused on the methodology for identifying levels of quality and improving quality through new logistics model in railway transport. It is oriented on the application of dynamic quality models, which represent an innovative method of evaluation quality services. Through this conception, time factor, expected, and perceived quality in each moment of the transportation process within logistics chain can be taken into account. Various models describe the improvement of the quality which emphases the time factor throughout the whole transportation logistics chain. Quality of services in railway transport can be determined by the existing level of service quality, by detecting the causes of dissatisfaction employees but also customers, to uncover strengths and weaknesses. This new logistics model is able to recognize critical processes in logistic chain. It includes service quality rating that must respect its specific properties, which are unrepeatability, impalpability, their use right at the time they are provided and particularly changeability, which is significant factor in the conditions of rail transport as well. These peculiarities influence the quality of service regarding the constantly increasing requirements and that result in new ways of finding progressive attitudes towards the service quality rating.

Keywords: logistics model, quality, railway transport

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Authors: Deepshikha Verma, V. N. Rajasekharan Pillai

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The present study reports the synthesis of cyclic PNC-28 peptides with solid-phase peptide synthesis method. In the first step, we synthesize the linear PNC-28 Peptide and in the second step, we cyclize (N-to-C or head-to-tail cyclization) the linear PNC-28 peptide. The molecular formula of cyclic PNC-28 peptide is C64H88N12O16 and its m/z mass is ≈1233.64. Elemental analysis of cyclic PNC-28 is C, 59.99; H, 6.92; N, 13.12; O, 19.98. The characterization of LC-MS, CD, FT-IR, and 1HNMR has been done to confirm the successful synthesis and cyclization of linear PNC-28 peptides.

Keywords: CD, FTIR, 1HNMR, cyclic peptide

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Authors: Ranadhir Roy

Abstract:

Inverse problems arise in medical (molecular) imaging. These problems are characterized by large in three dimensions, and by the diffusion equation which models the physical phenomena within the media. The inverse problems are posed as a nonlinear optimization where the unknown parameters are found by minimizing the difference between the predicted data and the measured data. To obtain a unique and stable solution to an ill-posed inverse problem, a priori information must be used. Mathematical conditions to obtain stable solutions are established in Tikhonov’s regularization method, where the a priori information is introduced via a stabilizing functional, which may be designed to incorporate some relevant information of an inverse problem. Effective determination of the Tikhonov regularization parameter requires knowledge of the true solution, or in the case of optical imaging, the true image. Yet, in, clinically-based imaging, true image is not known. To alleviate these difficulties we have applied the penalty/modified barrier function (PMBF) method instead of Tikhonov regularization technique to make the inverse problems well-posed. Unlike the Tikhonov regularization method, the constrained optimization technique, which is based on simple bounds of the optical parameter properties of the tissue, can easily be implemented in the PMBF method. Imposing the constraints on the optical properties of the tissue explicitly restricts solution sets and can restore uniqueness. Like the Tikhonov regularization method, the PMBF method limits the size of the condition number of the Hessian matrix of the given objective function. The accuracy and the rapid convergence of the PMBF method require a good initial guess of the Lagrange multipliers. To obtain the initial guess of the multipliers, we use a least square unconstrained minimization problem. Three-dimensional images of fluorescence absorption coefficients and lifetimes were reconstructed from contact and noncontact experimentally measured data.

Keywords: constrained minimization, ill-conditioned inverse problems, Tikhonov regularization method, penalty modified barrier function method

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Authors: Yunus Onur Yildiz, Mesut Kirca

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In this study, mechanical properties of a nanoporous metal coated with a different metallic material are studied through a new atomistic modelling technique and molecular dynamics (MD) simulations. This new atomistic modelling technique is based on the Voronoi tessellation method for the purpose of geometric representation of the ligaments. With the proposed technique, atomistic models of nanoporous metals which have randomly oriented ligaments with non-uniform mass distribution along the ligament axis can be generated by enabling researchers to control both ligament length and diameter. Furthermore, by the utilization of this technique, atomistic models of coated nanoporous materials can be numerically obtained for further mechanical or thermal characterization. In general, this study consists of two stages. At the first stage, we use algorithms developed for generating atomic coordinates of the coated nanoporous material. In this regard, coordinates of randomly distributed points are determined in a controlled way to be employed in the establishment of the Voronoi tessellation, which results in randomly oriented and intersected line segments. Then, line segment representation of the Voronoi tessellation is transformed to atomic structure by a special process. This special process includes generation of non-uniform volumetric core region in which atoms can be generated based on a specific crystal structure. As an extension, this technique can be used for coating of nanoporous structures by creating another volumetric region encapsulating the core region in which atoms for the coating material are generated. The ultimate goal of the study at this stage is to generate atomic coordinates that can be employed in the MD simulations of randomly organized coated nanoporous structures. At the second stage of the study, mechanical behavior of the coated nanoporous models is investigated by examining deformation mechanisms through MD simulations. In this way, the effect of coating on the mechanical behavior of the selected material couple is investigated.

Keywords: atomistic modelling, molecular dynamic, nanoporous metals, voronoi tessellation

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Authors: Seyed Mohammadbagher Jafari, Elahe Mahdizadeh, Masomeh Ghahremani

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Nowadays almost all organizations depend on information systems to run their businesses. Investment on information systems and their maintenance to keep them always in best situation to support firm business is one of the main issues for every organization. The new concept of cloud computing was developed as a technical and economic model to address this issue. In cloud computing the computing resources, including networks, applications, hardwares and services are configured as needed and are available at the moment of request. However, migration to cloud is not an easy task and there are many issues that should be taken into account. This study tries to provide a comprehensive model to assess a firm readiness to implement cloud computing. By conducting a systematic literature review, four dimensions of readiness were extracted which include technological, human, organizational and environmental dimensions. Every dimension has various criteria that have been discussed in details. This model provides a framework for cloud computing readiness assessment. Organizations that intend to migrate to cloud can use this model as a tool to assess their firm readiness before making any decision on cloud implementation.

Keywords: cloud computing, human readiness, organizational readiness, readiness assessment model

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Authors: Dale Daniel G. Bodo

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This study investigated the status of the Laboratory Tools and Equipment of the BSHRT Program of Eastern Visayas State University, Tacloban City Campus. Descriptive-correlation method was used which Variables include profile age, gender, acquired NC II, competencies in HRT and the status of the laboratory facilities, tools, and equipment of the BSHRT program. The study also identified significant correlation between the profile of the respondents and the implementation of the BSHRT Program in terms of laboratory tools and equipment. A self-structured survey questionnaire was used to gather relevant data among eighty-seven (87) BSHRT-OJT students. To test the correlations of variables, Pearson Product Moment Coefficient Correlation or Pearson r was used. As a result, the study revealed very interesting results and various significant correlations among the paired variables and as to the implementation of the BSHRT Program. Hence, this study was done to update the status of laboratory tools and equipment of the program.

Keywords: status, BSHRT Program, laboratory tools and equipment, descriptive-correlation

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Authors: Sudhir Kumar Tiwari

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The paper demonstrates a methodology that can be used at an early design stage of any conventional aircraft. This research activity assesses the feasibility derivation of methodology for aircraft loads estimation during the various phases of design for a transport category aircraft by utilizing potential of using commercial finite element analysis software, which may drive significant time saving. Early Design phase have limited data and quick changing configuration results in handling of large number of load cases. It is useful to idealize the aircraft as a connection of beams, which can be very accurately modelled using finite element analysis (beam elements). This research explores the correct approach towards idealizing an aircraft using beam elements. FEM Techniques like inertia relief were studied for implementation during course of work. The correct boundary condition technique envisaged for generation of shear force, bending moment and torque diagrams for the aircraft. The possible applications of this approach are the aircraft design process, which have been investigated.

Keywords: multi-disciplinary optimization, aircraft load, finite element analysis, stick model

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Authors: Adeyi Akindele Oluwatosin, Mustapha Kaosarat Keji, Ajisebiola Babafemi Siji, Adeyi Olubisi Esther, Damilohun Samuel Metibemu, Raphael Emuebie Okonji

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Envenoming by Echis ocellatus is potentially life-threatening due to severe hemorrhage, renal failure, and capillary leakage. These effects are attributed to snake venom metalloproteinases (SVMPs). Due to drawbacks in the use of antivenom, natural inhibitors from plants are of interest in studies of new antivenom treatment. Antagonizing effects of bioactive compounds of Moringa oleifera, a known antisnake plant, are yet to be tested against SVMPs of E. ocellatus (SVMP-EO). Ethanol crude extract of M. oleifera was partitioned using n-hexane and ethyl acetate. Each partition was fractionated using column chromatography and tested against SVMP-EO purified through ion-exchange chromatography with EchiTab-PLUS polyvalent anti-venom as control. Phytoconstituents of ethyl acetate fraction were screened against the catalytic site of crystal of BaP1-SVMP, while drug-likeness and ADMET toxicity of compound were equally determined. The molecular weight of isolated SVMP-EO was 43.28 kDa, with a specific activity of 245 U/ml, a percentage yield of 62.83 %, and a purification fold of 0.920. The Vmax and Km values are 2 mg/ml and 38.095 μmol/ml/min, respectively, while the optimal pH and temperature are 6.0 and 40°C, respectively. Polyvalent anti-venom, crude extract, and ethyl acetate fraction of M. oleifera exhibited a complete inhibitory effect against SVMP-EO activity. The inhibitions of the P-1 and P-II metalloprotease’s enzymes by the ethyl acetate fraction are largely due to methanol, 6, 8, 9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl)- and paroxypropione, respectively. Both compounds are potential drug candidates with little or no concern of toxicity, as revealed from the in-silico predictions. The inhibitory effects suggest that this compound might be a therapeutic candidate for further exploration for treatment of Ocellatus’ envenoming.

Keywords: Echis ocellatus, Moringa oleifera, anti-venom, metalloproteases, snakebite, molecular docking

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Authors: Mona Alharbi

Abstract:

Melioidosis has emerged as a lethal disease. Unfortunately, the molecular mechanisms of virulence and pathogenicity of Burkholderia pseudomallei remain unknown. However, proteomics research has selected putative targets in B. pseudomallei that might play roles in the B. pseudomallei virulence. BPSL 2418 putative protein has been predicted as a free methionine sulfoxide reductase and interestingly there is a link between the level of the methionine sulfoxide in pathogen tissues and its virulence. Therefore in this work, we describe the cloning expression, purification, and crystallization of BPSL 2418 and the solution of its 3D structure using X-ray crystallography. Also, we aimed to identify the substrate binding and reduced forms of the enzyme to understand the role of BPSL 2418. The gene encoding BPSL2418 from B. pseudomallei was amplified by PCR and reclone in pETBlue-1 vector and transformed into E. coli Tuner DE3 pLacI. BPSL2418 was overexpressed using E. coli Tuner DE3 pLacI and induced by 300μM IPTG for 4h at 37°C. Then BPS2418 purified to better than 95% purity. The pure BPSL2418 was crystallized with PEG 4000 and PEG 6000 as precipitants in several conditions. Diffraction data were collected to 1.2Å resolution. The crystals belonged to space group P2 21 21 with unit-cell parameters a = 42.24Å, b = 53.48Å, c = 60.54Å, α=γ=β= 90Å. The BPSL2418 binding MES was solved by molecular replacement with the known structure 3ksf using PHASER program. The structure is composed of six antiparallel β-strands and four α-helices and two loops. BPSL2418 shows high homology with the GAF domain fRMsrs enzymes which suggest that BPSL2418 might act as methionine sulfoxide reductase. The amino acids alignment between the fRmsrs including BPSL 2418 shows that the three cysteines that thought to catalyze the reduction are fully conserved. BPSL 2418 contains the three conserved cysteines (Cys⁷⁵, Cys⁸⁵ and Cys¹⁰⁹). The active site contains the six antiparallel β-strands and two loops where the disulfide bond formed between Cys⁷⁵ and Cys¹⁰⁹. X-ray structure of free methionine sulfoxide binding and native forms of BPSL2418 were solved to increase the understanding of the BPSL2418 catalytic mechanism.

Keywords: X-Ray Crystallography, BPSL2418, Burkholderia pseudomallei, Melioidosis

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