Search results for: plasma-assisted molecular beam epitaxy

Authors: G. Akgun, I. Algul, H. Kurtaran

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In this paper geometrically nonlinear static behavior of laminated composite hollow super-elliptic beams is investigated using generalized differential quadrature method. Super-elliptic beam can have both oval and elliptic cross-sections by adjusting parameters in super-ellipse formulation (also known as Lamé curves). Equilibrium equations of super-elliptic beam are obtained using the virtual work principle. Geometric nonlinearity is taken into account using von-Kármán nonlinear strain-displacement relations. Spatial derivatives in strains are expressed with the generalized differential quadrature method. Transverse shear effect is considered through the first-order shear deformation theory. Static equilibrium equations are solved using Newton-Raphson method. Several composite super-elliptic beam problems are solved with the proposed method. Effects of layer orientations of composite material, boundary conditions, ovality and ellipticity on bending behavior are investigated.

Keywords: generalized differential quadrature, geometric nonlinearity, laminated composite, super-elliptic cross-section

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Authors: N. I. Kargin, G. K. Safaraliev, A. S. Gusev, A. O. Sultanov, N. V. Siglovaya, S. M. Ryndya, A. A. Timofeev

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In this paper, an experimental and theoretical study of the processes of mesoporous silicon carbonization during the formation of buffer layers for the subsequent epitaxy of 3C-SiC films and related wide-band-gap semiconductors is performed. Experimental samples were obtained by the method of chemical vapor deposition and investigated by scanning electron microscopy. Analytic expressions were obtained for the effective diffusion factor and carbon atoms diffusion length in a porous system. The proposed model takes into account the processes of Knudsen diffusion, coagulation and overgrowing of pores during the formation of a silicon carbide layer.

Keywords: silicon carbide, porous silicon, carbonization, electrochemical etching, diffusion

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Authors: Kaining Zhang, Lang Chen, Danyang Liu, Jianying Lu, Kun Yang, Junying Wu

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In order to solve the problem of a large amount of simulation and limited simulation scale in the first-principle molecular dynamics simulation of energetic material detonation reaction, we established an artificial intelligence model for analyzing and predicting the detonation reaction mechanism of CL-20 based on the first-principle molecular dynamics simulation of the multiscale shock technique (MSST). We employed principal component analysis to identify the dominant charge features governing molecular reactions. We adopted the K-means clustering algorithm to cluster the reaction paths and screen out the key reactions. We introduced the neural network algorithm to construct the mapping relationship between the charge characteristics of the molecular structure and the key reaction characteristics so as to establish a calculation method for predicting detonation reactions based on the charge characteristics of CL-20 and realize the rapid analysis of the reaction mechanism of energetic materials.

Keywords: energetic material detonation reaction, first-principle molecular dynamics simulation of multiscale shock technique, neural network, CL-20

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Authors: Bardia Khafaf, Mehrdad Ghaffari, Amir Hussein Samakar

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It is currently desirable to use Hollow Square Sections (HSS) in moment resistant structures in construction of building because they offer fewer restrictions for designing and more useful space while adhering to build design codes. This paper present a through bolt connection in HSS column. This connection meets building code standards that require the moment resistant connections to deflect and absorb energy resulting from gravity and seismic loads. Connection through bolts is installed and pretension to provide the connection strength needed to make a beam–column moment rigid zone. A rigid joint is typically used to resist lateral forces by holding columns and beams fixed in relation to one another. With bolted moment frames using HSS columns, a through–bolt connection could be used to secure the beam and end plate to the column. However, when multiple columns and beams are used to span a length of building, the use of through-bolts would necessities aligning multiple beams simultaneously to the columns. In the case of a linear span, the assembly process requires the holes of a first beam end plate to be aligned with through bolt holes in a column and aligning the holes of a second, opposing beam plate with the column through bolt, then inserting the through bolts in each hole for tightening with nuts and washers. In moment resistant building, a problem arises when assembling beams to columns where multiple beams and columns are required. Through bolt, moment connections are among the economical, practical and not difficult rigid steel connection for HSS column building. In this paper, the results of numerous analytical studies performed for moment structures with HSS columns with through bolt based on AISC standard codes are shown.

Keywords: through bolt, moment resistant connection, HSS columns section, construction engineering

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Authors: Abishek Rajkumar

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Antibiotic resistance can occur naturally given the selective pressure placed on antibiotics. Within a large population of bacteria, there is a significant chance that some of those bacteria can develop resistance via mutations or genetic recombination. However, a growing public health concern has arisen over the fact that antibiotic resistance has increased significantly over the past few decades. This is because humans have been over-consuming and producing antibiotics, which has ultimately accelerated the antibiotic resistance seen in these bacteria. The product of all of this is an ongoing race between scientists and the bacteria as bacteria continue to develop resistance, which creates even more demand for an antibiotic that can still terminate the newly resistant strain of bacteria. This paper will focus on a myriad of aspects of antibiotic resistance in bacteria starting with how it occurs on a molecular level and then focusing on the antibiotic concentrations and how they affect the resistance and fitness seen in bacteria.

Keywords: antibiotic, molecular, mutation, resistance

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Authors: Javad Karimi, Prashanth Konda Gokuldoss

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Microstructural inhomogeneity in additively manufactured materials affects the material properties. The present study aims in minimizing such microstructural inhomogeneity in Ti6Al4V alloy fabricated using selective laser melting (SLM) from the gas atomized powder. A detailed and systematic study of the effect of remelting on the microstructure and mechanical properties of Ti6Al4V manufactured by SLM was compared with electron beam melting and spark plasma sintering.

Keywords: additive manufacturing, selective laser melting, Ti6Al4V, microstructure

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Authors: J. I. Aguwa, S. Sadiku, M. Abdullahi

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This study examined the structural reliability of the Nigerian grown Opepe timber as bridge beam material. The strength of a particular specie of timber depends so much on some factors such as soil and environment in which it is grown. The steps involved are collection of the Opepe timber samples, seasoning/preparation of the test specimens, determination of the strength properties/statistical analysis, development of a computer programme in FORTRAN language and finally structural reliability analysis using FORM 5 software. The result revealed that the Nigerian grown Opepe is a reliable and durable structural bridge beam material for span of 5000mm, depth of 400mm, breadth of 250mm and end bearing length of 150mm. The probabilities of failure in bending parallel to the grain, compression perpendicular to the grain, shear parallel to the grain and deflection are 1.61 x 10^-7, 1.43 x 10^-8, 1.93 x 10^-4 and 1.51 x 10^-15 respectively. The paper recommends establishment of Opepe plantation in various Local Government Areas in Nigeria for structural applications such as in bridges, railway sleepers, generation of income to the nation as well as creating employment for the numerous unemployed youths.

Keywords: bending and deflection, bridge beam, compression, Nigerian Opepe, shear, structural reliability

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Authors: Talal Alhajri, Mahmood M. Tahir, Khaled Alenezi, Mohamad Ragaee

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This work presents the experimental tests carried out to evaluate the behaviour of different types of shear connectors proposed for cold formed steel (CFS) section integrated with ferrocement slab as potential used for composite beam. Ten push-out test specimens of cold-formed steel lipped channel sections connected with ferrocement slab were tested. Three types of shear connectors were studied comprised of bolts, self-drilling-screw and bar angle. The connection behavior is analysed in terms of its load-slip relationship and the failure mode. The parametric studies were performed to investigate the effect on the shear connector’s capacity by varying the number of layers of wire mesh used in ferrocement slab and types of shear connector used. An analytical analysis using ANSYS program and theoretical analysis (Eurocode 4) were carried out to verify the experiment results. The results show that the experimental, theoretical, and numerical values proved to have good agreement with each other.

Keywords: cold-formed steel, composite beam, ferrocement, finite element method, push-out test, shear connector

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Authors: Boukli Hacene Faiza, Soufi Wassila, Ghalem Said

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The oral antidiabetics drugs such as alpha glucosidase inhibitors present undesirable effects like acarbose. Flavonoids are class of molecules widely distributed in plants, for this reason we are interested in our work to study the inhibition in silico of alpha glucosidase by natural ligands ( flavonoids analogues) using molecular modeling methods using MOE (Molecular Operating Environment) software to predict their interaction with this enzyme with score energy, ADME /T tests and druglikeness properties experiments. Two flavonoids Beicalein and Apigenin have high binding affinity with alpha glucosidase with lower IC50 supposed potent inhibitors.

Keywords: alpha glucosidase, flavonoides analogues, drug research, molecular modeling

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Authors: Idris Haruna Muhammad, Okorie Austine Uche

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This paper presents a study on reliability of shear connector exposed to fire situation in accordance with Eurocode 4. The reliability analysis i reliability analysis is based on First Order Second Moment Integration Technique (FOSMIT) using FORM 5. Performance functions for shear connector are derived for normal and under fire condition and their implied safety levels are evaluated. Four (4) design variables which include ultimate tensile strength, diameter of the stud, temperature and span of the steel beam are treated as random variables with their statistical characteristic adopted from literature. Results show that for normal condition the β – value decrease from 7.95 to 5.43 which show it is conservative in safety level for normal condition. Under fire condition, β – value decrease from 2.88 to – 0.32 with corresponding load ratio of 0.2 to 1.2. It was also shown from sensitivity assessment, that the temperature and span of the beam decrease with increase in their β – values while ultimate tensile strength and diameter of the stud increase with increase in their β – values for a given load ratio of 0.2 to 1.2.

Keywords: Composite steel beam, Fire condition, Shear stud, Sensitivity study

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Authors: Ling Dai

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Surface-sensing devices such as atomic force microscope have been widely used to characterize the surface structure and properties of nanoscale polymer films. However, using molecular dynamics simulations, we show that there is intrinsic and unavoidable inelastic deformation at polymer surfaces induced by the sensing tip. For linear chain polymers like perfluoropolyether, such tip-induced deformation derives from the differences in the atomic interactions which are atomic specie-based Van der Waals interactions, and resulting in atomic shuffling and causing inelastic alternation in both molecular structures and mechanical properties at the regions of the polymer surface. For those aromatic chain polymers like epoxy, the intrinsic deformation is depicted as the intra-chain rotation of aromatic rings and kinking of linear atomic connections. The present work highlights the need to reinterpret the data obtained from surface-sensing tests by considering this intrinsic inelastic deformation occurring at polymer surfaces.

Keywords: polymer, surface, nano, molecular dynamics

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Authors: Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević, Lidija R. Jevrić

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Prion is a protein substance whose certain form is considered as infectious agent. It is presumed to be the cause of the transmissible spongiform encephalopathies (TSEs). The protein it is composed of, called PrP, can fold in structurally distinct ways. At least one of those 3D structures is transmissible to other prion proteins. Prions can be found in brain tissue of healthy people and have certain biological role. The structure of prions naturally occurring in healthy organisms is marked as PrPc, and the structure of infectious prion is labeled as PrPSc. PrPc may play a role in synaptic plasticity and neuronal development. Also, it may be required for neuronal myelin sheath maintenance, including a role in iron uptake and iron homeostasis. PrPSc can be considered as an environmental pollutant. The main aim of this study was to carry out the molecular modeling and calculation of molecular descriptors (lipophilicity, physico-chemical and topological descriptors) of structurally diverse compounds which can be considered as anti-prion agents. Molecular modeling was conducted applying ChemBio3D Ultra version 12.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The Austin Model 1 (AM-1) was used for full geometry optimization of all structures. The obtained set of molecular descriptors is applied in analysis of similarities and dissimilarities among the tested compounds. This study is an important step in further development of quantitative structure-activity relationship (QSAR) models, which can be used for prediction of anti-prion activity of newly synthesized compounds.

Keywords: chemometrics, molecular modeling, molecular descriptors, prions, QSAR

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Authors: Juntao Li

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The metasurfaces for beam deflecting with gradient silicon posts in the square lattices were fabricated on the thin film crystal silicon with quartz substrate. By using the crystals silicon with high refractive index and high transmission to control the phase over 2π coverage, we demonstrated the polarization independent beam deflecting at wavelength of 532nm with 45% transmission in experiment and 70% in simulation into the desired angle. This simulation efficiency is almost close to the TiO2 metasurfaces but has higher refractive index and lower aspect ratio to reduce fabrication complexity. The result can extend the application of silicon metalsurfaces from 700 nm to 500 nm hence open a new way to use metasurfaces efficiently in visible light regime.

Keywords: metasurfaces, crystal silicon, light deflection, visible light

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Authors: Comingstarful Marthong, Shembiang Marthong

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Application of Polyethylene terephthalate (PET) fiber for enhancing the seismic performance of exterior RC beam-column connections in substitution of steel fibers is experimentally investigated. The study involves the addition of Polyethylene terephthalate (PET) fiber-reinforced concrete, i.e., PFRC at the joint region of the connection. The PET fiber of 0.5% volume fraction used in the PFRC mix is obtained by hand cutting of post-consumer PET bottles. Specimens design as per relevant codes was casted and tested to reverse cyclic loading. PFRC specimen was also casted and subjected to similar loading sequence. Test results established that addition of PET fibers in the joint region is effective in enhancing the displacement ductility and energy dissipation capacity. The improvement of damage indices and principal tensile stresses of PFRC specimens gave experimental evidence of the suitability of PET fibers as a discrete reinforcement in the substitution of steel fiber for structural use.

Keywords: beam-column connections, polyethylene terephthalate fibers reinforced concrete, joint region, ductility, seismic capacity

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Authors: Carlos H. Cuadra, Nobuhiro Shimoi

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Application of piezoelectric sensors to detect structural damage due to seismic action on building structures is investigated. Plate-type piezoelectric sensor was developed and proposed for this task. A film-type piezoelectric sheet was attached on a steel plate and covered by a layer of glass. A special glue is used to fix the glass. This glue is a silicone that requires the application of ultraviolet rays for its hardening. Then, the steel plate was set up at a steel column-beam joint of a test specimen that was subjected to bending moment when test specimen is subjected to monotonic load and cyclic load. The structural behavior of test specimen during cyclic loading was verified using a finite element model, and it was found good agreement between both results on load-displacement characteristics. The cross section of steel elements (beam and column) is a box section of 100 mm×100 mm with a thin of 6 mm. This steel section is specified by the Japanese Industrial Standards as carbon steel square tube for general structure (STKR400). The column and beam elements are jointed perpendicularly using a fillet welding. The resulting test specimen has a T shape. When large deformation occurs the glass plate of the sensor device cracks and at that instant, the piezoelectric material emits a voltage signal which would be the indicator of a certain level of deformation or damage. Applicability of this piezoelectric sensor to detect structural damages was verified; however, additional analysis and experimental tests are required to establish standard parameters of the sensor system.

Keywords: piezoelectric sensor, static cyclic test, steel structure, seismic damages

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Authors: Abdulmannan Fadel

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Arabinoxylan is a non-starch polysaccharide (NSP), which is one of the most important polysaccharides contained within cereal grains. Wheat endosperm pentosan and rice bran contain a significant amount of arabinoxylan (7% in rice bran and 10-12% in wheat endosperm pentosan). Several methods have been used for arabinoxylan extraction with varying degrees of success e.g. enzymatic and alkaline treatment. Yet, the use of extrusion alone as a pre-treatment to increase the yield and reduce the molecular weight in wheat endosperm pentosan and rice bran has not been investigated. The samples (wheat pentosan and rice bran) were extruded using a Twin-screw extruder at a range of screw speeds (80 and 160 rpm) and barrel temperatures range (80 to 140°C) with a throughput of 30 Kg hr-1 and moisture content of 25%. Arabinoxylans were extracted with water and the extraction yield and molecular weight was determined using size exclusion high-pressure liquid chromatography system. It was found that increasing screw speed from 80 rpm to 160 rpm, did not effect the extraction yield (p < 0.05) of arabinoxylan from either the wheat endosperm pentosan or the rice bran. However, the molecular weight of the extracted arabinoxylans from pentosan was found to decrease with increasing screw speed in wheat endosperm pentosan. These low molecular weight arabinoxylans have been suggested as immunomodulators.

Keywords: arabinoxylans, extrusion, wheat endosperm pentosan, rice bran

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Authors: Aliakbar Hafezi, Jalal Taherian, Mahsa Elahi, Jamshid Abedi

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Background: Patients with breast cancer with different molecular subtypes may have different pathological responses to neoadjuvant chemotherapy (NAC). The aim of this study was to evaluate the pathological response to NAC in patients with locally advanced breast cancer based on molecular subtypes. Method: In this retrospective cohort study, 210 female patients with breast cancer candidate for NAC referred to the radiation oncology departments in southern Iran between August 2019 and September 2024 were evaluated in terms of pathologic complete response (pCR) based on immunohistochemical molecular markers (estrogen and progesterone receptors, Her-2/neu and Ki-67), overall survival (OS) and disease-free survival (DFS). Results: The mean age of the patients was 38.22 ± 10.34 years, and 68 patients (32.4%) had a positive family history of breast cancer. The pCR rate was 17.6% (37 patients), which in the subtypes of luminal A, luminal B, Her-2/neu positive and triple negative was 7.7%, 16.9%, 26.5% and 21.05%, respectively. Patients with pCR had significantly better OS (78.4% vs. 49.1%, P = 0.014) and DFS (83.8% vs. 51.4%, P = 0.020) than patients with partial/no pathological response. Conclusion: It seems that the molecular subtype plays a decisive role in the clinical outcome and the pathological response to NAC in patients with locally advanced breast cancer.

Keywords: locally advanced breast cancer, neoadjuvant chemotherapy, pathologic complete response, clinical outcomes

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Authors: Nisha Nandlal Sharma, Julaluk Carmai, Saiprasit Koetniyom, Bernd Markert

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Whiplash Injuries are mostly experienced in car accidents. Symptoms of whiplash are commonly reported in studies, neck pain and headaches are two most common symptoms observed. The whiplash Injury mechanism is poorly understood. In present study, hybrid neck muscle model were developed with a combination of solid tetrahedral elements and 1D beam elements. Solid tetrahedral elements represents passive part of the muscle whereas, 1D beam elements represents active part. To simulate the active behavior of the muscle, Hill-type muscle model was applied to beam elements. To simulate non-linear passive properties of muscle, solid elements were modeled with rubber/foam material model. Some important muscles were then inserted into THUMS (Total Human Model for Safety) THUMS was given a boundary conditions similar to experimental tests. The model was exposed to 4g and 7g rear impacts as these load impacts are close to low speed impacts causing whiplash. The effect of muscle activation level on occupant kinematics during whiplash was analyzed.

Keywords: finite element model, muscle activation, THUMS, whiplash injury mechanism

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Authors: Mahrooz Abed, Amir R. Masoodi

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Many structural lateral systems are used in tall buildings such as rigid frames, braced frames, shear walls, tubular structures and core structures. Some efficient structures for drift control and base moment reduction in tall buildings is outrigger and belt truss systems. When adopting outrigger beams in building design, their location should be in an optimum position for an economical design. A range of different strategies has been employed to identify the optimum locations of these outrigger beams under wind load. However, there is an absence of scientific research or case studies dealing with optimum outrigger location using buckling analysis. In this paper, one outrigger system is considered at the middle of height of structure. The optimum location of outrigger will be found based on the buckling load limitation. The core of structure is modeled by a clamped tapered beam. The exact stiffness matrix of tapered beam is formulated based on the Euler-Bernoulli theory. Finally, based on the buckling load of structure, the optimal location of outrigger will be found.

Keywords: tall buildings, outrigger system, buckling load, second-order effects, Euler-Bernoulli beam theory

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Authors: Niaz Gharavi, Hexin Zhang

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In the structural timber design, the shear modulus of the timber beam is an important factor that needs to be determined accurately. According to BS EN 408, shear modulus can be determined using torsion test or shear field test method. Although torsion test creates pure shear status in the beam, it does not represent the real-life situation when the beam is in the service. On the other hand, shear field test method creates similar loading situation as in reality. The latter method is based on shear distortion measurement of the beam at the zone with the constant transverse load in the standardized four-point bending test as indicated in BS EN 408. Current testing practice code advised using two metallic arms act as an instrument to measure the diagonal displacement of the constructing square. Timber is not a homogenous material, but a heterogeneous and this characteristic makes timber to undergo a non-uniform deformation. Therefore, the dimensions and the location of the constructing square in the area with the constant transverse force might alter the shear modulus determination. This study aimed to investigate the impact of the shape, size, and location of the square in the shear field test method. A binocular stereo vision system was developed to capture the 3D displacement of a grid of target points. This approach is an accurate and non-contact method to extract the 3D coordination of targeted object using two cameras. Two group of three glue laminated beams were produced and tested by the mean of four-point bending test according to BS EN 408. Group one constructed using two materials, laminated bamboo lumber and structurally graded C24 timber and group two consisted only structurally graded C24 timber. Analysis of Variance (ANOVA) was performed on the acquired data to evaluate the significance of size and location of the square in the determination of shear modulus of the beam. The results have shown that the size of the square is an affecting factor in shear modulus determination. However, the location of the square in the area with the constant shear force does not affect the shear modulus.

Keywords: shear field test method, BS EN 408, timber shear modulus, photogrammetry approach

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Authors: Hafiz Md. HasanBabu, Khandaker Mohammad Mohi Uddin, Md. IstiakJaman Ami, Rahat Hossain Faisal

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Computing in biomolecular programming performs through the different types of reactions. Proteins and nucleic acids are used to store the information generated by biomolecular programming. DNA (Deoxyribose Nucleic Acid) can be used to build a molecular computing system and operating system for its predictable molecular behavior property. The DNA device has clear advantages over conventional devices when applied to problems that can be divided into separate, non-sequential tasks. The reason is that DNA strands can hold so much data in memory and conduct multiple operations at once, thus solving decomposable problems much faster. Programmable Logic Array, abbreviated as PLA is a programmable device having programmable AND operations and OR operations. In this paper, a DNA PLA is designed by different molecular operations using DNA molecules with the proposed algorithms. The molecular PLA could take advantage of DNA's physical properties to store information and perform calculations. These include extremely dense information storage, enormous parallelism, and extraordinary energy efficiency.

Keywords: biological systems, DNA computing, parallel computing, programmable logic array, PLA, DNA

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Authors: Farhad Abbas Gandomkar, Mona Danesh

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This paper aims to determine Fundamental Natural Frequency (FNF) of a structural composite floor system known as Chromite. To achieve this purpose, FNFs of studied panels are determined by development of Finite Element Models (FEMs) in ABAQUS program. American Institute of Steel Construction (AISC) code in Steel Design Guide Series 11, presents a fundamental formula to calculate FNF of a steel framed floor system. This formula has been used to verify results of the FEMs. The variability in the FNF of the studied system under various parameters such as dimensions of floor, boundary conditions, rigidity of main and secondary beams around the floor, thickness of concrete slab, height of composite joists, distance between composite joists, thickness of top and bottom flanges of the open web steel joists, and adding tie beam perpendicular on the composite joists, is determined. The results show that changing in dimensions of the system, its boundary conditions, rigidity of main beam, and also adding tie beam, significant changes the FNF of the system up to 452.9%, 50.8%, -52.2%, %52.6%, respectively. In addition, increasing thickness of concrete slab increases the FNF of the system up to 10.8%. Furthermore, the results demonstrate that variation in rigidity of secondary beam, height of composite joist, and distance between composite joists, and thickness of top and bottom flanges of open web steel joists insignificant changes the FNF of the studied system up to -0.02%, -3%, -6.1%, and 0.96%, respectively. Finally, the results of this study help designer predict occurrence of resonance, comfortableness, and design criteria of the studied system.

Keywords: Fundamental Natural Frequency, Chromite Composite Floor System, Finite Element Method, low and high frequency floors, Comfortableness, resonance.

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Authors: Carlos Alberto Riveros, Edwin Fabián García, Javier Enrique Rivero

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The measured data obtained from sensors in continuous monitoring of civil structures are mainly used for modal identification and damage detection. Therefore when modal identification analysis is carried out the quality in the identification of the modes will highly influence the damage detection results. It is also widely recognized that the usefulness of the measured data used for modal identification and damage detection is significantly influenced by the number and locations of sensors. The objective of this study is the numerical implementation of two widely known optimum sensor placement methods in beam-like structures

Keywords: optimum sensor placement, structural damage detection, modal identification, beam-like structures.

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Authors: N. Zandi, M. Sitarz, J. Jastrzebski, M. Vagheian, J. Choinski, A. Stolarz, A. Trzcinska

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¹³⁵La with the half-life of 19.5 h can be considered as a good candidate for Auger therapy. ¹³⁵La decays almost 100% by electron capture to the stable ¹³⁵Ba. In this study, all important possible reactions leading to ¹³⁵La production are investigated in details, and the corresponding theoretical yield for each reaction using the Monte-Carlo method (MCNPX code) are presented. Among them, the best reaction based on the cost-effectiveness and production yield regarding Poland facilities equipped with medical cyclotron has been selected. ¹³⁵La is produced using 16.5 MeV proton beam of general electric PET trace cyclotron through the ¹³⁵Ba(p,n)¹³⁵La reaction. Moreover, for a consistent facilitating comparison between the theoretical calculations and the experimental measurements, the beam current and also the proton beam energy is measured experimentally. Then, the obtained proton energy is considered as the entrance energy for the theoretical calculations. The production yield finally is measured and compared with the results obtained using the MCNPX code. The results show the experimental measurement and the theoretical calculations are in good agreement.

Keywords: efficient ¹³⁵La production, proton cyclotron energy measurement, MCNPX code, theoretical and experimental production yield

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Authors: Vigen Barkhudaryan

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The influence of external effects (γ-, UV–radiations, high temperature) in presence of air oxygen on structural transformations of low-density polyethylene (LDPE) have been investigated dependent on the polymers’ thickness, the intensity and the dose of external actions. The methods of viscosimetry, light scattering, turbidimetry and gelation measuring were used for this purpose. The comparison of influence of external effects on LDPE shows, that the destruction and cross-linking processes of macromolecules proceed simultaneously with all kinds of external effects. A remarkable growth of average molecular mass of LDPE along with the irradiation doses and heat treatment exposure growth was established. It was linear for the mass average molecular mass and at the initial doses is mainly the result of the increase of the macromolecular branching. As a result, the macromolecular hydrodynamic volumes have been changed, and therefore the dependence of viscosity average molecular mass on the doses was going through the minimum at initial doses. A significant change of molecular mass, sizes and shape of macromolecules of LDPE occurs under the influence of external effects. The influence is limited only by diffusion of oxygen during -irradiation and heat treatment. At UV–irradiation the influence is limited both by diffusion of oxygen and penetration of radiation. Consequently, the molecular transformations are deeper and evident in case of -irradiation, as soon as the polymer is transformed in a whole volume. It was also established, that the mechanism of molecular transformations in polymers from the surface layer distinctly differs from those of the sample deeper layer. A comparison of the results of these investigations allows us to conclude, that the mechanisms of influence of investigated external effects on polyethylene are similar.

Keywords: cross-linking, destruction, high temperature, LDPE, γ-radiations, UV-radiations

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Authors: Asho Ali

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Tuberculosis is a disease of grave concern which infects one-third of the global population. The high incidence of tuberculosis is further compounded by the increasing emergence of drug resistant strains including multi drug resistant (MDR). Global incidence MDR-TB is ~4%. Molecular epidemiological studies, based on the assumption that patients infected with clustered strains are epidemiologically linked, have helped understand the transmission dynamics of disease. It has also helped to investigate the basis of variation in Mycobacterium tuberculosis (MTB) strains, differences in transmission, and severity of disease or drug resistance mechanisms from across the globe. This has helped in developing strategies for the treatment and prevention of the disease including MDR.

Keywords: Mycobcaterium tuberculosis, molecular epidemiology, drug resistance, disease

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Authors: Salem El-Tohami Ashoor

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A novel new vanadium (IV) complexes incorporating the chelating diamido cyclopentadienyl {ArN(CH2)3NAr)}2-((ηn-Cp)Cp)} (Ar = 2,6-Pri2C6H3)(Cp = C5H5 and n = 1,2,3,4 and 5) have been studied with calculation of the properties of species involved in various of cyclopentadienyl reaction. These were carried out under investigation of density functional theory (DFT) calculation, and comparing together. Other methods, explicitly including electron correlation, are necessary for more accurate calculations; MB3LYP (Becke) (Lee–Yang–Parr) level of theory often being used to obtain more exact results. These complexes were estimated of electronic energy for molecular system, because it accounts for all electron correlation interactions. The optimised of [V(ArN(CH2)3NAr)2Cl(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) was found to be thermally more stable than others of vanadium cyclopentadienyl. In the meantime the complex [V(ArN(CH2)3NAr)2Cl(η1-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) which is showed a low thermal stability in case of the just one carbon of cyclopentadienyl can be insertion with vanadium metal centre. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: vanadium (IV) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO

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Authors: Barbara Kilosanidze, George Kakauridze, Levan Nadareishvili, Yuri Mshvenieradze

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A new method for determining the distribution of birefringence and linear dichroism in optical polymer materials is presented. The method is based on the use of polarization-holographic diffraction grating that forms an orthogonal circular basis in the process of diffraction of probing laser beam on the grating. The intensities ratio of the orders of diffraction on this grating enables the value of birefringence and linear dichroism in the sample to be determined. The distribution of birefringence in the sample is determined by scanning with a circularly polarized beam with a wavelength far from the absorption band of the material. If the scanning is carried out by probing beam with the wavelength near to a maximum of the absorption band of the chromophore then the distribution of linear dichroism can be determined. An appropriate theoretical model of this method is presented. A laboratory setup was created for the proposed method. An optical scheme of the laboratory setup is presented. The results of measurement in polymer films with two-dimensional gradient distribution of birefringence and linear dichroism are discussed.

Keywords: birefringence, linear dichroism, graded oriented polymers, optical polymers, optical anisotropy, polarization-holographic grating

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Authors: Said Belaaouad

Abstract:

This study aimed to explore the quantitative structure-activity relationship (QSAR) of 1,2,4-Triazine-3(2H)-one derivative as a potential anticancer agent against breast cancer. The electronic descriptors were obtained using the Density Functional Theory (DFT) method, and a multiple linear regression techniques was employed to construct the QSAR model. The model exhibited favorable statistical parameters, including R2=0.849, R2adj=0.656, MSE=0.056, R2test=0.710, and Q2cv=0.542, indicating its reliability. Among the descriptors analyzed, absolute electronegativity (χ), total energy (TE), number of hydrogen bond donors (NHD), water solubility (LogS), and shape coefficient (I) were identified as influential factors. Furthermore, leveraging the validated QSAR model, new derivatives of 1,2,4-Triazine-3(2H)-one were designed, and their activity and pharmacokinetic properties were estimated. Subsequently, molecular docking (MD) and molecular dynamics (MD) simulations were employed to assess the binding affinity of the designed molecules. The Tubulin colchicine binding site, which plays a crucial role in cancer treatment, was chosen as the target protein. Through the simulation trajectory spanning 100 ns, the binding affinity was calculated using the MMPBSA script. As a result, fourteen novel Tubulin-colchicine inhibitors with promising pharmacokinetic characteristics were identified. Overall, this study provides valuable insights into the QSAR of 1,2,4-Triazine-3(2H)-one derivative as potential anticancer agent, along with the design of new compounds and their assessment through molecular docking and dynamics simulations targeting the Tubulin-colchicine binding site.

Keywords: QSAR, molecular docking, ADMET, 1, 2, 4-triazin-3(2H)-ones, breast cancer, anticancer, molecular dynamic simulations, MMPBSA calculation

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Authors: Adam Abate, Elham Rasti, Philip Romero

Abstract:

Beta-glucosidase is the key enzyme component present in cellulase and completes the final step during cellulose hydrolysis by converting the cellobiose to glucose. The regulatory properties of beta-glucosidases are most commonly found for the retaining and inverting enzymes. Hydrolysis of a glycoside typically occurs with general acid and general base assistance from two amino acid side chains, normally glutamic or aspartic acids. In order to obtain more detailed information on the dynamic events origination from the interaction with enzyme active site, we carried out molecular dynamics simulations of beta-glycosidase in protonated state (Glu-H178) and deprotonated state (Glu178). The theoretical models generated from our molecular dynamics simulations complement and advance the structural information currently available, leading to a more detailed understanding of Beta-glycosidase structure and function. This article presents the important role of Asn307 in enzyme activity of beta-glucosidase

Keywords: Beta-glucosidase, GROMACS, molecular dynamics simulation, structural parameters

Procedia PDF Downloads 399