Search results for: molecular structure

Authors: Nesrine Benarous, Hassiba Bougueria, Nabila Moussa Slimane, Aouatef Cherouana

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Crystal polymorphism is important for the synthesis of more potent and bioactive pharmaceutical compounds, including their different properties, such as packing arrangement and conformation. In fact, polymorphism plays a vital role in drug development. Different parameters affect the crystallization and give their degree of freedom. Severalproperties affected polymorphism, like kinetics, thermodynamics, spectroscopy, and mechanical property. Various techniques are used for characterizing polymorphs, are crystallography, morphology, phase transitions, molecular motion, and chemical environment. In this work, crystal structures of two polymorphs (I and II) of the Schiff base (SB) title compound were prepared by condensation reaction. The crystal structures of both polymorphs were determined by single X-ray analysis. The two polymorphs crystallize in two different space groups: P21/c for I and Pbca for II. The dihedral angles between the two phenyl rings are 4.81º for I and 82.27º for II. Both crystal structures are built on the basis of moderate and weak hydrogen bonds, 𝜋-stacking, and halogen⋯halogeninteractions. On the other hand, Hirshfeld surface (HS) analysis indicates that the most important contributions to the crystal packing for the two polymorphs are from Cl⋯H/H⋯Cl, H⋯H, and N⋯H/H⋯N contacts. These are followed by C⋯H/H⋯C for compound I and C⋯C and by C⋯H/H⋯C contacts for compound II. Afterwards, the in vitro antibacterial activity revealed that the SB have been found effective against G- bacteria Klebsiella pneumonia andG+ bacteria Staphylococcus aureuswith MIC value of14.37μg/mL. Moreover, the SBexhibited moderate toxicity against Brine Shrimp with LC50 value of 44.19μg/mL.

Keywords: polymorph, crystal structure, hirshfeld surface analysis, in vitro antibacterial activity, toxicity

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Authors: Yuanyi (Richard) Fang

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Under the theory of La Porta, Lopez-de-Silanes, Shleifer, and Vishny, if a country can increase its legal protections for minority shareholders, the country can develop an ideal securities market that only arises under the dispersed ownership corporate governance. However, the path-dependence scholarship, such as Lucian Arye Bebchuk and Mark J. Roe, presented a different view with LLS&V. They pointed out that the initial framework of the ownership structure and traditional culture will prevent the change of the corporate governance structure through legal reform. This paper contends that traditional culture factors as an important aspect when forming the corporate governance structure. However, it is not impossible for the government to change its traditional corporate governance structure and traditional culture because the culture does not remain intact. Culture evolves with time. The occurrence of the important events will affect the people’s psychological process. The psychological process affects the evolution of culture. The new cultural norms can help defeat the force of the traditional culture and the resistance from the initial corporate ownership structure. Using Taiwan as an example, through analyzing the historical background, related corporate rules and the reactions of adoption new rules from the media, this paper try to show that Taiwan’s culture norms do not remain intact and have changed with time. It further provides that the culture is not always the hurdle for the adoption of the dispersed ownership corporate governance structure as the culture can change. A new culture can provide strong support for the adoption of the new corporate governance structure.

Keywords: LLS&V theory, corporate governance, culture, path–dependent theory

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Authors: Ghazanfar Ali, Fahad N Almajhdi

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This study provides data on the viral diagnosis and molecular epidemiology of influenza A(H3N2) virus isolated in Riyadh, Saudi Arabia. Nasopharyngeal aspirates from 80 clinically infected patients in the peak of the 2010-2011 winter seasons were processed for viral diagnosis by RT-PCR. Sequencing of entire HA and NA genes of representative isolates and molecular epidemiological analysis were performed. A total of 06 patients were positive for influenza A, B and respiratory syncytial viruses by RT-PCR assays; out of these only one sample was positive for influenza A(H3N2) by RT-PCR. Phylogenetic analysis of the HA and NA gene sequences showed identities higher than 99-98.8 % in both genes. They were also similar to reference isolates in HA sequences (99 % identity) and in NA sequences (99 % identity). Amino acid sequences predicted for the HA gene were highly identical to reference strains. The NA amino acid substitutions identified did not include the oseltamivir-resistant H275Y substitution. Conclusion: Viral isolation and RT-PCR together were useful for diagnosis of the influenza A (H3N2) virus. Variations in HA and NA sequences are similar to those identified in worldwide reference isolates and no drug resistance was found.

Keywords: influenza A (H3N2), genetic characterization, viral isolation, RT-PCR, Saudi Arabia

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Authors: Leila Momenzadeh, Alexander V. Evteev, Elena V. Levchenko, Tanvir Ahmed, Irina Belova, Graeme Murch

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In this work, the phonon thermal conductivity of f.c.c. Al is investigated in detail in the temperature range 100 – 900 K within the framework of equilibrium molecular dynamics simulations making use of the Green-Kubo formalism and one of the most reliable embedded-atom method potentials. It is found that the heat current auto-correlation function of the f.c.c. Al model demonstrates a two-stage temporal decay similar to the previously observed for f.c.c Cu model. After the first stage of decay, the heat current auto-correlation function of the f.c.c. Al model demonstrates a peak in the temperature range 100-800 K. The intensity of the peak decreases as the temperature increases. At 900 K, it transforms to a shoulder. To describe the observed two-stage decay of the heat current auto-correlation function of the f.c.c. Al model, we employ decomposition model recently developed for phonon-mediated thermal transport in a monoatomic lattice. We found that the electronic contribution to the total thermal conductivity of f.c.c. Al dominates over the whole studied temperature range. However, the phonon contribution to the total thermal conductivity of f.c.c. Al increases as temperature decreases. It is about 1.05% at 900 K and about 12.5% at 100 K.

Keywords: aluminum, gGreen-Kubo formalism, molecular dynamics, phonon thermal conductivity

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Authors: O. M. Bamigbola, A. A. Ibrahim

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Analysis of real life problems often results in linear systems of equations for which solutions are sought. The method to employ depends, to some extent, on the properties of the coefficient matrix. It is not always feasible to solve linear systems of equations by direct methods, as such the need to use an iterative method becomes imperative. Before an iterative method can be employed to solve a linear system of equations there must be a guaranty that the process of solution will converge. This guaranty, which must be determined a priori, involve the use of some criterion expressible in terms of the entries of the coefficient matrix. It is, therefore, logical that the convergence criterion should depend implicitly on the algebraic structure of such a method. However, in deference to this view is the practice of conducting convergence analysis for Gauss-Seidel iteration on a criterion formulated based on the algebraic structure of Jacobi iteration. To remedy this anomaly, the Gauss-Seidel iteration was studied for its algebraic structure and contrary to the usual assumption, it was discovered that some property of the iteration matrix of Gauss-Seidel method is only diagonally dominant in its first row while the other rows do not satisfy diagonal dominance. With the aid of this structure we herein fashion out an improved version of Gauss-Seidel iteration with the prospect of enhancing convergence and robustness of the method. A numerical section is included to demonstrate the validity of the theoretical results obtained for the improved Gauss-Seidel method.

Keywords: linear algebraic system, Gauss-Seidel iteration, algebraic structure, convergence

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Authors: Reema K. AlEssa, Sahar Alshomer, Abdullah Alfaleh, Sultan ALkhenaizan, Mohammed Albalwi

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Ichthyosis is a disorder of abnormal keratinization, characterized by excessive scaling, and consists of more than twenty subtypes varied in severity, mode of inheritance, and the genes involved. There is insufficient data in the literature about the epidemiology and characteristics of ichthyosis locally. Our aim is to identify the histopathological features and genetic profile of ichthyosis. Method: It is an observational retrospective case series study conducted in March 2020, included all patients who were diagnosed with Ichthyosis and confirmed by histological and molecular findings over the last 20 years in King Abdulaziz Medical City (KAMC), Riyadh, Saudi Arabia. Molecular analysis was performed by testing genomic DNA and checking genetic variations using the AmpliSeq panel. All disease-causing variants were checked against HGMD, ClinVar, Genome Aggregation Database (gnomAD), and Exome Aggregation Consortium (ExAC) databases. Result: A total of 60 cases of Ichthyosis were identified with a mean age of 13 ± 9.2. There is an almost equal distribution between female patients 29 (48%) and males 31 (52%). The majority of them were Saudis, 94%. More than half of patients presented with general scaling 33 (55%), followed by dryness and coarse skin 19 (31.6%) and hyperlinearity 5 (8.33%). Family history and history of consanguinity were seen in 26 (43.3% ), 13 (22%), respectively. History of colloidal babies was found in 6 (10%) cases of ichthyosis. The most frequent genes were ALOX12B, ALOXE3, CERS3, CYP4F22, DOLK, FLG2, GJB2, PNPLA1, SLC27A4, SPINK5, STS, SUMF1, TGM1, TGM5, VPS33B. Most frequent variations were detected in CYP4F22 in 16 cases (26.6%) followed by ALOXE3 6 (10%) and STS 6 (10%) then TGM1 5 (8.3) and ALOX12B 5 (8.3). The analysis of molecular genetic identified 23 different genetic variations in the genes of ichthyosis, of which 13 were novel mutations. Homozygous mutations were detected in the majority of ichthyosis cases, 54 (90%), and only 1 case was heterozygous. Few cases, 4 (6.6%) had an unknown type of ichthyosis with a negative genetic result. Conclusion: 13 novel mutations were discovered. Also, about half of ichthyosis patients had a positive history of consanguinity.

Keywords: ichthyosis, genetic profile, molecular characterization, congenital ichthyosis

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Authors: Hamid Mustafa, Huson J. Heather, Kim Eiusoo, McClure Matt, Khalid Javed, Talat Nasser Pasha, Afzal Ali1, Adeela Ajmal, Tad Sonstegard

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Genetic differences associated with speciation, breed formation or local adaptation can help to preserve and effective utilization of animals in selection programs. Analyses of population structure and breed diversity have provided insight into the origin and evolution of cattle. In this study, we used a high-density panel of SNP markers to examine population structure and diversity among ten Pakistani indigenous cattle breeds. In total, 25 individuals from three cattle populations, including Achi (n=08), Bhagnari (n=04) and Cholistani (n=13) were genotyped for 777, 962 single nucleotide polymorphism (SNP) markers. Population structure was examined using the linkage model in the program STRUCTURE. After characterizing SNP polymorphism in the different populations, we performed a detailed analysis of genetic structure at both the individual and population levels. The whole-genome SNP panel identified several levels of population substructure in the set of examined cattle breeds. We further searched for spatial patterns of genetic diversity among these breeds under the recently developed spatial principal component analysis framework. Overall, such high throughput genotyping data confirmed a clear partitioning of the cattle genetic diversity into distinct breeds. The resulting complex historical origins associated with both natural and artificial selection have led to the differentiation of numerous different cattle breeds displaying a broad phenotypic variety over a short period of time.

Keywords: Pakistan, cattle, genetic diversity, population structure

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Authors: András Farkas, István Molnár, Jan Vrána, Veronika Burešová, Petr Cápal, András Cseh, Márta Molnár-Láng, Jaroslav Doležel

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Species of Aegilops played a central role in the evolution of wheat and are sources of traits related to yield quality and tolerance against biotic and abiotic stresses. These wild genes and alleles are desirable to use in crop improvement programs via introgressive hybridization. However, the success of chromosome mediated gene transfer to wheat are hampered by the pour knowledge on the genome structure of Aegilops relative to wheat and by the low number of cost-effective molecular markers specific for Aegilops chromosomes. The COS markers specific for genes conserved throughout evolution in both sequence and copy number between Triticeae/Aegilops taxa and define orthologous regions, thus enabling the comparison of regions on the chromosomes of related species. The present study compared individual chromosomes of Aegilops umbellulata (UU), Ae. comosa (MM), Ae. speltoides (SS) and Ae. caudata (CC) purified by flourescent labelling with oligonucleotid SSR repeats and biparametric flow cytometry with wheat by identifying orthologous chromosomal regions by COS markers. The linear order of bin-mapped COS markers along the wheat D chromosomes was identified by the use of chromosome-specific sequence data and virtual gene order. Syntenic regions of wheat identifying genome rearrangements differentiating the U, M, S or C genomes from the D genome of wheat were detected. The conserved orthologous set markers assigned to Aegilops chromosomes promise to accelerate gene introgression by facilitating the identification of alien chromatin. The syntenic relationships between the Aegilops species and wheat will facilitate the targeted development of new markers specific for U, M, S and C genomic regions and will contribute to the understanding of molecular processes related to the evolution of Aegilops.

Keywords: Aegilops, cos-markers, flow-sorting, wheat

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Authors: Mehrdad Abkenari, Naghmeh Pournayeb, Mohsen Ramezan Shirazi

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Nano-science has been widely used in different engineering sciences. Generally, materials’ application can be determined through their chemical and physical properties. Nano-science has introduced as a new way in production systems that not only turns the materials into very small particles but also, gives them new and considerable properties. Like other fields of study, civil engineering has not been ignorant of benefits and characteristics of new nanotechnology and has used it in the construction industry and environmental engineering. Therefore, considering such chemical properties as elemental analysis and molecular or atomic structure, the present article is aimed at studying the effects of Nano-materials on different branches of civil engineering. Finally, by identifying new Nano-materials, this study attempts to introduce advantages of using these materials for increasing the strength of materials during construction as well as finding new approaches to prevent or reduce the entrance of chemical pollutants during or after construction to the environment.

Keywords: civil, nano-science, construction, environment

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Authors: Axel Thallemer, Aleksandar Kostadinov, Abel Fam, Alex Teo

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For centuries, the forming processes in nature served as a source of inspiration for both architects and designers. It seems as most human artifacts are based on ideas which stem from the observation of the biological world and its principles of growth. As a fact, in the cultural history of Homo faber, materials have been mostly used in their solid state: From hand axe to computer mouse, the principle of employing matter has not changed ever since the first creation. In the scope of history only recently and by the help of additive-generative fabrication processes through Computer Aided Design (CAD), designers were enabled to deconstruct solid artifacts into an outer skin and an internal lattice structure. The intention behind this approach is to create a new topology which reduces resources and integrates functions into an additively manufactured component. However, looking at the currently employed lattice structures, it is very clear that those lattice structure geometries have not been thoroughly designed, but rather taken out of basic-geometry libraries which are usually provided by the CAD. In the here presented study, a group of 20 industrial design students created new and unique lattice structures using natural paragons as their models. The selected natural models comprise both the animate and inanimate world, with examples ranging from the spiraling of narwhal tusks, off-shooting of mangrove roots, minimal surfaces of soap bubbles, up to the rhythmical arrangement of molecular geometry, like in the case of SiOC (Carbon-Rich Silicon Oxicarbide). This ideation process leads to a design of a geometric cell, which served as a basic module for the lattice structure, whereby the cell was created in visual analogy to its respective natural model. The spatial lattices were fabricated additively in mostly [X]3 by [Y]3 by [Z]3 units’ volumes using selective powder bed melting in polyamide with (z-axis) 50 mm and 100 µm resolution and subdued to mechanical testing of their elastic zone in a biomedical laboratory. The results demonstrate that additively manufactured lattice structures can acquire different properties when they are designed in analogy to natural models. Several of the lattices displayed the ability to store and return kinetic energy, while others revealed a structural failure which can be exploited for purposes where a controlled collapse of a structure is required. This discovery allows for various new applications of functional lattice structures within industrially created objects.

Keywords: bio-inspired, biomimetic, lattice structures, additive manufacturing

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Authors: Raana Babadi Fathipour

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Hydrogels are three-dimensional structures formed by the interweaving of polymeric materials, possessing the remarkable ability to imbibe copious amounts of water. Numerous methodologies have been devised for examining and understanding the properties of these synthesized gels. Amongst them, spectroscopic techniques such as ultraviolet/visible (UV/Vis) and Fourier-transform infrared (FTIR) spectroscopy offer a glimpse into molecular and atomic aspects. Additionally, diffraction methods like X-ray diffraction (XRD) enable one to measure crystallinity within the gel's structure, while microscopy tools encompassing scanning electron microscopy (SEM) and transmission electron microscopy (TEM) provide insights into surface texture and morphology. Furthermore, rheology serves as an invaluable tool for unraveling the viscoelastic behavior inherent in hydrogels—a parameter crucial not only to numerous industries, including pharmaceuticals, cosmetics, food processing, agriculture and water treatment, but also pivotal to related fields of research. Likewise, the ultimate configuration of the product is contingent upon its characterization at a microscopic scale in order to comprehend the intricacies of the hydrogel network's structure and interaction dynamics in response to external forces. Within this present scrutiny, our attention has been devoted to unraveling the intricate rheological tendencies exhibited by materials founded on synthetic, natural, and semi-synthetic hydrogels. We also explore their practical utilization within various facets of everyday life from an industrial perspective.

Keywords: rheology, hydrogels characterization, viscoelastic behavior, application

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Authors: Desouky Abd El Haleem, Sahar Zaki

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

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

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Authors: Matthaios Katsanikas

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We study the structure of the invariant manifolds of complex unstable periodic orbits of a family of periodic orbits, in a 3D autonomous Hamiltonian system of galactic type, after a transition of this family from stability to complex instability (Hamiltonian Hopf bifurcation). We consider the case of a supercritical Hamiltonian Hopf bifurcation. The invariant manifolds of complex unstable periodic orbits have two kinds of structures. The first kind is represented by a disk confined structure on the 4D space of section. The second kind is represented by a complicated central tube structure that is associated with an extended network of tube structures, strips and flat structures of sheet type on the 4D space of section.

Keywords: dynamical systems, galactic dynamics, chaos, phase space

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Authors: Amal M. Nassar, Nehal S. Ahmed, Rasha S. Kamal

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Some lube oil additives improve the base oil performance such as viscosity index improvers and pour point depressants which are the most important type of additives. In the present work, some homopolymeric additives were prepared by esterification of acrylic acid with different alcohols (1-dodecyl, 1-hexadecyl, and 1-octadecyl )and then homopolymerization of the prepared esters with different ratio of benzoyl peroxide catalyst (0.25%& 0.5 % and 1%). Structure of the prepared esters was confirmed by Infra-Red Spectroscopy. The molecular weights of the prepared homopolymers were determined by using Gel Permeation Chromatograph. The efficiency of the prepared homopolymers as viscosity index improvers and pour point depressants for lube oil was the investigation. It was found that all the prepared homopolymers are effective as viscosity index improvers and pour point depressants.

Keywords: lube oil additives, homopolymerization, viscosity index improver, pour point depressant

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Authors: Zhao Tianxu, Cui Shumei

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This paper proposes a novel multiphase motor structure. The armature winding consists of several independent multiphase windings that have different rating rotate speed and power. Compared to conventional motor, the novel motor structure has more operation mode and fault tolerance mode, which makes it adapt to high-reliability requirement situation such as electric vehicle, aircraft and ship. Performance of novel motor structure varies with winding match. In order to find optimum control strategy, motor torque character, efficiency performance and fault tolerance ability under different operation mode are analyzed in this paper, and torque distribution strategy for efficiency optimization is proposed. Simulation analyze is taken and the result shows that proposed structure has the same efficiency on heavy load and higher efficiency on light load operation points, which expands high efficiency area of motor and cruise range of vehicle. The proposed structure can improve motor highest speed.

Keywords: multiphase motor, armature winding match, torque distribution strategy, efficiency

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

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

Keywords: clathrate hydrate, terahertz spectroscopy, tetrahydrofuran, inhibitor

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Authors: H. Masaeli, R. Ziaei, F. Khoshnoudian

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Shock response analysis of the soil–structure systems induced by near–fault pulses is investigated. Vibration transmissibility of the soil–structure systems is evaluated by Shock Response Spectra (SRS). Medium–to–high rise buildings with different aspect ratios located on different soil types as well as different foundations with respect to vertical load bearing safety factors are studied. Two types of mathematical near–fault pulses, i.e. forward directivity and fling step, with different pulse periods as well as pulse amplitudes are selected as incident ground shock. Linear versus nonlinear Soil–Structure Interaction (SSI) condition are considered alternatively and the corresponding results are compared. The results show that nonlinear SSI is likely to amplify the acceleration responses when subjected to long–period incident pulses with normalized period exceeding a threshold. It is also shown that this threshold correlates with soil type, so that increased shear–wave velocity of the underlying soil makes the threshold period decrease.

Keywords: nonlinear soil–structure interaction, shock response spectrum, near–fault ground shock, rocking isolation

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Authors: Waziralilah N. Fathiah, A. Aminudin, U. Alyaa Hashim, T. Vikneshvaran D. Shakirah Shukor

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This paper presents the experimental analysis conducted on a structure borne noise in a rectangular enclosure prototype made by joining of sheet aluminum metal and plywood. The study is significant as many did not realized the annoyance caused by structural borne-noise. In this study, modal analysis is carried out to seek the structure’s behaviour in order to identify the characteristics of enclosure in frequency domain ranging from 0 Hz to 200 Hz. Here, numbers of modes are identified and the characteristic of mode shape is categorized. Modal experiment is used to diagnose the structural behaviour while microphone is used to diagnose the sound. Spectral testing is performed on the enclosure. It is acoustically excited using shaker and as it vibrates, the vibrational and noise responses sensed by tri-axis accelerometer and microphone sensors are recorded respectively. Experimental works is performed on each node lies on the gridded surface of the enclosure. Both experimental measurement is carried out simultaneously. The modal experimental results of the modal modes are validated by simulation performed using MSC Nastran software. In pursuance of reducing the structure borne-noise, mitigation method is used whereby the stiffener plates are perpendicularly placed on the sheet aluminum metal. By using this method, reduction in structure borne-noise is successfully made at the end of the study.

Keywords: enclosure, modal analysis, sound analysis, structure borne-noise

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

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

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

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Authors: Hashem Shariatmadar, Mozhgansadat Momtazdargahi

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The purpose of control structure against earthquake is to dissipate earthquake input energy to the structure and reduce the plastic deformation of structural members. There are different methods for control structure against earthquake to reduce the structure response that they are active, semi-active, inactive and hybrid. In this paper two different combined control systems are used first system comprises base isolator and multi tuned mass dampers (BI & MTMD) and another combination is hybrid base isolator and multi tuned mass dampers (HBI & MTMD) for controlling an eight story isolated benchmark steel structure. Active control force of hybrid isolator is estimated by fuzzy logic algorithms. The influences of the combined systems on the responses of the benchmark structure under the two near-field earthquake (Newhall & Elcentro) are evaluated by nonlinear dynamic time history analysis. Applications of combined control systems consisting of passive or active systems installed in parallel to base-isolation bearings have the capability of reducing response quantities of base-isolated (relative and absolute displacement) structures significantly. Therefore in design and control of irregular isolated structures using the proposed control systems, structural demands (relative and absolute displacement and etc.) in each direction must be considered separately.

Keywords: base-isolated benchmark structure, multi-tuned mass dampers, hybrid isolators, near-field earthquake, fuzzy algorithm

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Authors: Krestina V. Alsaraeva, Victor E. Gromov, Sergey V. Konovalov, Anna A. Atroshkina

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Processing of Al-19.4Si alloy by high intensive electron beam has been carried out and multiple increase in fatigue life of the material has been revealed. Investigations of structure and surface modified layer destruction of Al-19.4Si alloy subjected to multicycle fatigue tests to fracture have been carried out by methods of scanning electron microscopy. The factors responsible for the increase of fatigue life of Al-19.4Si alloy have been revealed and analyzed.

Keywords: Al-19.4Si alloy, high intensive electron beam, multicycle fatigue, structure

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Authors: Syed Asif Hassan, Syed Atif Hassan

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

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

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Authors: Z. Abdullah, A. R. Hamdan

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This paper is meant to analyze the ranking of University of Malaysia Terengganu, UMT’s website in the World Wide Web. There are only few researches have been done on comparing the ranking of universities’ websites so this research will be able to determine whether the existing UMT’s website is serving its purpose which is to introduce UMT to the world. The ranking is based on hub and authority values which are accordance to the structure of the website. These values are computed using two web-searching algorithms, HITS and SALSA. Three other universities’ websites are used as the benchmarks which are UM, Harvard and Stanford. The result is clearly showing that more work has to be done on the existing UMT’s website where important pages according to the benchmarks, do not exist in UMT’s pages. The ranking of UMT’s website will act as a guideline for the web-developer to develop a more efficient website.

Keywords: algorithm, ranking, website, web structure mining

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Authors: Maria V. Morozova, Yulia V. Emelyanova, Anastasia A. Levina, Elena S. Buyanova, Zoya A. Mikhaylovskaya, Sofia A. Petrova

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The solid solutions of lanthanum niobates substituted by yttrium, bismuth and tungsten were synthesized. The structure of the solid solutions is either LaNbO4-based monoclinic or BiNbO4-based triclinic. The series where niobium is substituted by tungsten on B site reveals phase-modulated structure. The values of cell parameters decrease with increasing the dopant concentration for all samples except the tungsten series although the latter show higher total conductivity.

Keywords: impedance spectroscopy, LaNbO4, lanthanum ortho-niobates, solid electrolyte

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Authors: Foteini Zagklavara, Peter Jimack, Nikil Kapur, Ozz Querin, Harvey Thompson

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The invention and development of the Polymerase Chain Reaction (PCR) technology have revolutionised molecular biology and molecular diagnostics. There is an urgent need to optimise their performance of those devices while reducing the total construction and operation costs. The present study proposes a CFD-enabled optimisation methodology for continuous flow (CF) PCR devices with serpentine-channel structure, which enables the trade-offs between competing objectives of DNA amplification efficiency and pressure drop to be explored. This is achieved by using a surrogate-enabled optimisation approach accounting for the geometrical features of a CF μPCR device by performing a series of simulations at a relatively small number of Design of Experiments (DoE) points, with the use of COMSOL Multiphysics 5.4. The values of the objectives are extracted from the CFD solutions, and response surfaces created using the polyharmonic splines and neural networks. After creating the respective response surfaces, genetic algorithm, and a multi-level coordinate search optimisation function are used to locate the optimum design parameters. Both optimisation methods produced similar results for both the neural network and the polyharmonic spline response surfaces. The results indicate that there is the possibility of improving the DNA efficiency by ∼2% in one PCR cycle when doubling the width of the microchannel to 400 μm while maintaining the height at the value of the original design (50μm). Moreover, the increase in the width of the serpentine microchannel is combined with a decrease in its total length in order to obtain the same residence times in all the simulations, resulting in a smaller total substrate volume (32.94% decrease). A multi-objective optimisation is also performed with the use of a Pareto Front plot. Such knowledge will enable designers to maximise the amount of DNA amplified or to minimise the time taken throughout thermal cycling in such devices.

Keywords: PCR, optimisation, microfluidics, COMSOL

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Authors: Mohamed Raouf Benmakrelouf, Wafa Karouche, Joseph Rynkiewicz

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In this paper, we propose an alternative method to construct a Bayesian Network (BN). This method relies on a convolutional neural network (CNN classifier), which determinates the edges of the network skeleton. We train a CNN on a normalized empirical probability density distribution (NEPDF) for predicting causal interactions and relationships. We have to find the optimal Bayesian network structure for causal inference. Indeed, we are undertaking a search for pair-wise causality, depending on considered causal assumptions. In order to avoid unreasonable causal structure, we consider a blacklist and a whitelist of causality senses. We tested the method on real data to assess the influence of education on the voting intention for the extreme right-wing party. We show that, with this method, we get a safer causal structure of variables (Bayesian Network) and make to identify a variable that satisfies the backdoor criterion.

Keywords: Bayesian network, structure learning, optimal search, convolutional neural network, causal inference

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

Abstract:

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

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

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Authors: Hatane Semuel, Hartmann H. Ngono, Sautma R. Basana

Abstract:

The effect of capital structure on profitability is often debated by many financial investigators. The application of the trade-off theory and pecking order theory to analyze this relationship may generate different views. Each company has its own strategies to achieve its objectives and the external environment, such as state policy has a broad impact on the relationship with the capital structure of the company's profitability. Malaysia is the country closest to Indonesia that had a similar growth rate of GDP and industrial production with Indonesia, but Malaysia has lower inflation rate than Indonesia. This study was conducted to compare the performance of manufacturing sector between two countries when entering the era of the ASEAN Economic Community (AEC). The samples for this study were 69 companies in Indonesia and 242 companies in Malaysia that engaged in manufacturing sector. The study uses panel data analysis. The study found that the capital structure have positive effect on profitability of manufacturing company in Indonesia, and it turns to negative effect on manufacturing companies in Malaysia. The results also showed that there are significant differences in short-term debt towards profitability of manufacturing companies in the two countries Indonesia and Malaysia.

Keywords: capital structure, Indonesia, Malaysia, manufacturing, profitability

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Authors: Vatsal M. Patel, Navin B. Patel

Abstract:

The present studies deal with the developing a series bearing a diphenyl ethers nucleus using structure-based drug design concept. A newer series of diphenyl ether based azetidinone namely N-(3-chloro-2-oxo-4-(3-phenoxyphenyl)azetidin-1-yl)-2-(substituted amino)acetamide (2a-j) have been synthesized by condensation of m-phenoxybenzaldehyde with 2-(substituted-phenylamino)acetohydrazide followed by the cyclisation of resulting Schiff base (1a-j) by conventional method as well as microwave heating approach as a part of an environmentally benign synthetic protocol. All the synthesized compounds were characterized by spectral analysis and were screened for in vitro antimicrobial, antitubercular and antiprotozoal activity. The compound 2f was found to be most active M. tuberculosis (6.25 µM) MIC value in the primary screening as well as this same derivative has been found potency against L. mexicana and T. cruzi with MIC value 2.09 and 6.69 µM comparable to the reference drug Miltefosina and Nifurtimox. To provide understandable evidence to predict binding mode and approximate binding energy of a compound to a target in the terms of ligand-protein interaction, all synthesized compounds were docked against an enoyl-[acyl-carrier-protein] reductase of M. tuberculosis (PDB ID: 4u0j). The computational studies revealed that azetidinone derivatives have a high affinity for the active site of enzyme which provides a strong platform for new structure-based design efforts. The Lipinski’s parameters showed good drug-like properties and can be developed as an oral drug candidate.

Keywords: antimycobacterial, antiprotozoal, azetidinone, diphenylether, docking, microwave

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Authors: Hamid Khachab, Yamani Abdelkafi, Mouna Barhmi

Abstract:

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

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

Procedia PDF Downloads 468