Search results for: molecular structure

Authors: Mohamad Saberi, Arash Sohrabi

Abstract:

Tuned liquid damper is one the passive structural control ways which has been used since mid-1980 decade for seismic control in civil engineering. This system is made of one or many tanks filled with fluid, mostly water that installed on top of the high raised structure and used to prevent structure vibration. In this article we will show how to make seismic table contain TLD system and analysis the result of using this system in our structure. Results imply that when frequency ratio approaches 1 this system can perform its best in both dissipate energy and increasing structural damping. And also results of these serial experiments are proved compatible with Hunzer linear theory behaviour.

Keywords: TLD, seismic table, structural system, Hunzer linear behaviour

Procedia PDF Downloads 366

Authors: Sourabh R. Dinde, Rajshekar S. Talikoti

Abstract:

According to the structural point of view Industrial Pallet rack structure can be considered typical steel framed structure. This work presents a general analysis of an industrial pallet rack structure, evaluating the influence of each of the components on the global stability. An analytical study for the sensitivity of pallet rack configuration in linear static equivalent lateral loads. The aim is to braced/unbraced frames were design and their analytical models are to be built in software. The finite element analysis is used to determine axial forces in beam and column, maximum storey displacement and buckling loads on braced/unbraced pallet rack structure. Bracing systems are mostly provided to enhance the stiffness factor of the structures with the seismic loads. Unbraced systems have mostly translational modes of failure and are very flexible due to excessive loads.

Keywords: buckling capacity, cold formed steel, finite element analysis, pallets Rrack, seismic design

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Authors: Pierre-Louis Lucas, Corinne Loutelier-Bourhis, Narimane Mati-Baouche, Philippe Chan Tchi-Song, Patrice Lerouge, Elodie Mathieu-Rivet, Muriel Bardor

Abstract:

N-glycosylation is a post-translational modification taking place in the Endoplasmic Reticulum and the Golgi apparatus where defined glycan features are added on protein in a very specific sequence Asn-X-Thr/Ser/Cys were X can be any amino acid except proline. Because it is well-established that those N-glycans play a critical role in protein biological activity, protein half-life and that a different N-glycan structure may induce an immune response, they are very important in Biopharmaceuticals which are mainly glycoproteins bearing N-glycans. From now, most of the biopharmaceuticals are produced by mammalian cells like Chinese Hamster Ovary cells (CHO) for their N-glycosylation similar to the human, but due to the high production costs, several other species are investigated as the possible alternative system. In this purpose, the green microalgae Chlamydomonas reinhardtii was investigated as the potential production system for Biopharmaceuticals. This choice was influenced by the facts that C. reinhardtii is a well-study microalgae which is growing fast with a lot of molecular biology tools available. This organism is also producing N-glycan on its endogenous proteins. However, the analysis of the N-glycan structure of this microalgae has revealed some differences as compared to the human. Rather than in Human where the glycans are processed by key enzymes called N-acetylglucosaminyltransferase I and II (GnTI and GnTII) adding GlcNAc residue to form a GlcNAc₂Man₃GlcNAc₂ core N-glycan, C. reinhardtii lacks those two enzymes and possess a GnTI independent glycosylation pathway. Moreover, some enzymes like xylosyltransferases and methyltransferases not present in human are supposed to act on the glycans of C. reinhardtii. Furthermore, the recent structural study by mass spectrometry shows that the N-glycosylation precursor supposed to be conserved in almost all eukaryotic cells results in a linear Man₅GlcNAc₂ rather than a branched one in C. reinhardtii. In this work, we will discuss the new released MS information upon C. reinhardtii N-glycan structure and their impact on our attempt to modify the glycan in a Human manner. Two strategies will be discussed. The first one consisted in the study of Xylosyltransferase insertional mutants from the CLIP library in order to remove xyloses from the N-glycans. The second will go further in the humanization by transforming the microalgae with the exogenous gene from Toxoplasma gondii having an activity similar to GnTI and GnTII with the aim to synthesize GlcNAc₂Man₃GlcNAc₂ in C. reinhardtii.

Keywords: Chlamydomonas reinhardtii, N-glycosylation, glycosyltransferase, mass spectrometry, humanization

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Authors: Chul Park, Youngseok Kim, Sangsik Choi

Abstract:

This study developed an electric jig for underwater structure inspection in order to solve the problem of the application of side scan sonar to underwater inspection, and analyzed correlations of empirical data in order to enhance sonar data resolution. For the application of tow-typed sonar to underwater structure inspection, an electric jig was developed. In fact, it was difficult to inspect a cross-section at the time of inspection with tow-typed equipment. With the development of the electric jig for underwater structure inspection, it was possible to shorten an inspection time over 20%, compared to conventional tow-typed side scan sonar, and to inspect a proper cross-section through accurate angle control. The indoor test conducted to enhance sonar data resolution proved that a water depth, the distance from an underwater structure, and a filming angle influenced a resolution and data quality. Based on the data accumulated through field experience, multiple regression analysis was conducted on correlations between three variables. As a result, the relational equation of sonar operation according to a water depth was drawn.

Keywords: underwater structure, SONAR, safety inspection, resolution

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Authors: Tawanda Mushiri, Charles Mbohwa

Abstract:

The performance of door assembly is very significant for the vehicle design. In the present paper, the finite element method is used in the development processes of the door assembly. The stiffness, strength, modal characteristic, and anti-extrusion of a newly developed passenger vehicle door assembly are calculated and evaluated by several finite element analysis commercial software. The structural problems discovered by FE analysis have been modified and finally achieved the expected door structure performance target of this new vehicle. The issue in focus is to predict the performance of the door assembly by powerful finite element analysis software, and optimize the structure to meet the design targets. It is observed that this method can be used to forecast the performance of vehicle door efficiently when it’s designed. In order to reduce lead time and cost in the product development of vehicles more development will be made virtually.

Keywords: vehicle door, structure, strength, stiffness, modal characteristic, anti-extrusion, Finite Element Method

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Authors: Nana Weng

Abstract:

From 2008, Chinese Foreign Direct Investment flows to the European Union continued its rapid rise. Currently, the industrial structure adjustment in developing countries has also been placed on the international movement of factors of production. Now China economy is in an important period of transformation on industrial structure adjustment. Under the international transfer of industry background, the adjustment of industrial structure upgrading and sophistication are the key elements of a successful economic transformation. In order to achieve a virtuous cycle of foreign investment patterns and optimize the industrial structure of foreign direct investment as well, the research on the positive the role of the EU direct investment and how it impact China’s industrial structure optimization and upgrading is of great significance. In this paper, the author explained how the EU as an investment destination is different with the United States and ASEAN. Then, based on the theory of FDI and industrial structure and combining the four kinds of motives of China’s ODI in EU, this paper explained the impact mechanism which has influenced China domestic industrial structure primarily through the Transfer effect, Correlation effect and Competitive effect. On the premise that FDI activities do affect the home country’s domestic industrial structure, this paper made empirical analysis with industrial panel data. With the help of Gray Correlation Method and Limited Distributed Lags, this paper found that China/s ODI in the EU impacted the tertiary industry strongly and had a significant positive impact, particularly the manufacturing industry and the financial industry. This paper also pointed out that Chinese MNEs should realize several issues, such as pay more attention to high-tech industries so that they can make the best use of reverse technology spillover. When Chinese enterprises ‘go out,' they ought to keep in mind that domestic research and development capital contribution can make greater economic growth. Finally, based on theoretical and empirical analysis results, this paper presents the industry choice recommendations in the future of the EU direct investment, particularly through the development of the proper rational industrial policy and industrial development strategic to guide the industrial restructuring and upgrading.

Keywords: china ODI in european union, industrial structure optimization, impact mechanism, empirical analysis

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Authors: B. K. Kanungo, Monika Thakur, Minati Baral

Abstract:

8-hydroxyquinoline, (8HQ), experiences a renaissance due to its utility as a building block in metallosupramolecular chemistry and its versatile use of its derivatives in various fields of analytical chemistry, materials science, and pharmaceutics. It forms stable complexes with a variety of metal ions. Assembly of more than one such unit to form a polydentate chelator enhances its coordinating ability and the related properties due to the chelate effect resulting in high stability constant. Keeping in view the above, a nonadentate chelator N-[3,5-bis(8-hydroxyquinoline-2-amido)cyclohexyl]-8-hydroxyquinoline-2-carboxamide, (TACH2OX), containing a central cis,cis-1,3,5-triaminocyclohexane appended to three 8-hydroxyquinoline at 2-position through amide linkage is developed, and its solution thermodynamics, photophysical and Density Functional Theory (DFT) studies were undertaken. The synthesis of TACH2OX was carried out by condensation of cis,cis-1,3,5-triaminocyclohexane, (TACH) with 8‐hydroxyquinoline‐2‐carboxylic acid. The brown colored solid has been fully characterized through melting point, infrared, nuclear magnetic resonance, electrospray ionization mass and electronic spectroscopy. In solution, TACH2OX forms protonated complexes below pH 3.4, which consecutively deprotonates to generate trinegative ion with the rise of pH. Nine protonation constants for the ligand were obtained that ranges between 2.26 to 7.28. The interaction of the chelator with two trivalent metal ion Fe3+ and Al3+ were studied in aqueous solution at 298 K. The metal-ligand formation constants (ML) obtained by potentiometric and spectrophotometric method agree with each other. The protonated and hydrolyzed species were also detected in the system. The in-silico studies of the ligand, as well as the complexes including their protonated and deprotonated species assessed by density functional theory technique, gave an accurate correlation with each observed properties such as the protonation constants, stability constants, infra-red, nmr, electronic absorption and emission spectral bands. The nature of electronic and emission spectral bands in terms of number and type were ascertained from time-dependent density functional theory study and the natural transition orbitals (NTO). The global reactivity indices parameters were used for comparison of the reactivity of the ligand and the complex molecules. The natural bonding orbital (NBO) analysis could successfully describe the structure and bonding of the metal-ligand complexes specifying the percentage of contribution in atomic orbitals in the creation of molecular orbitals. The obtained high value of metal-ligand formation constants indicates that the newly synthesized chelator is a very powerful synthetic chelator. The minimum energy molecular modeling structure of the ligand suggests that the ligand, TACH2OX, in a tripodal fashion firmly coordinates to the metal ion as hexa-coordinated chelate displaying distorted octahedral geometry by binding through three sets of N, O- donor atoms, present in each pendant arm of the central tris-cyclohexaneamine tripod.

Keywords: complexes, DFT, formation constant, TACH2OX

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Authors: Toshiyuki Miyazaki, Fumihiro Takahashi, Takashi Hosokawa

Abstract:

Fishing nets and floating buoys used in fishing can be washed away by typhoons and storms. The spilled fishing nets become marine debris and hinder the navigation of ships. In this study, we report a method of attaching a retroreflective structure to afloat in order to discover fishing nets using SAR satellites. We prototyped an omnidirectional (all-around) corner reflector as a retroreflective structure that can be mounted on a float and analyzed its reflection characteristics. As a result, it was clarified that the reflection could be sufficiently larger than the backscattering of the sea surface. In order to further improve the performance, we worked on the design and trial production of the Luneberg lens.

Keywords: retroreflective structure, spherical corner reflector, Luneberg lens, SAR satellite, maritime floating buoy

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Authors: Roumaissa Derdour, Lebbal Mohamed Redha

Abstract:

We present a study of the transmission of the all-optical logic gate using a structure connected with a triangular photonic crystal lattice that is improved. The proposed logic gate consists of a photonic crystal nano-resonator formed by changing the size of the air holes. In addition to the simplicity, the response time is very short, and the designed nano-resonator increases the bit rate of the logic gate. The two-dimensional finite difference time domain (2DFDTD) method is used to simulate the structure; the transmission obtained is about 98% with very negligible losses. The proposed photonic crystal AND logic gate is widely used in future integrated optical microelectronics.

Keywords: logic gates, photonic crystals, optical integrated circuits, resonant cavities

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Authors: Babak Safaei, A. M. Fattahi

Abstract:

Polymer/carbon nanotube nanocomposites have a wide range of promising applications Due to their enhanced properties. In this work, free vibration analysis of single-walled carbon nanotube-reinforced composite plates is conducted in which carbon nanotubes are embedded in an amorphous polyethylene. The rule of mixture based on various types of plate model namely classical plate theory (CLPT), first-order shear deformation theory (FSDT), and higher-order shear deformation theory (HSDT) was employed to obtain fundamental frequencies of the nanocomposite plates. Generalized differential quadrature (GDQ) method was used to discretize the governing differential equations along with the simply supported and clamped boundary conditions. The material properties of the nanocomposite plates were evaluated using molecular dynamic (MD) simulation corresponding to both short-(10,10) SWCNT and long-(10,10) SWCNT composites. Then the results obtained directly from MD simulations were fitted with those calculated by the rule of mixture to extract appropriate values of carbon nanotube efficiency parameters accounting for the scale-dependent material properties. The selected numerical results are presented to address the influences of nanotube volume fraction and edge supports on the value of fundamental frequency of carbon nanotube-reinforced composite plates corresponding to both long- and short-nanotube composites.

Keywords: nanocomposites, molecular dynamics simulation, free vibration, generalized, differential quadrature (GDQ) method

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Authors: Binder Hans

Abstract:

Cancer is no longer seen as solely a genetic disease where genetic defects such as mutations and copy number variations affect gene regulation and eventually lead to aberrant cell functioning which can be monitored by transcriptome analysis. It has become obvious that epigenetic alterations represent a further important layer of (de-)regulation of gene activity. For example, aberrant DNA methylation is a hallmark of many cancer types, and methylation patterns were successfully used to subtype cancer heterogeneity. Hence, unraveling the interplay between different omics levels such as genome, transcriptome and epigenome is inevitable for a mechanistic understanding of molecular deregulation causing complex diseases such as cancer. This objective requires powerful downstream integrative bioinformatics methods as an essential prerequisite to discover the whole genome mutational, transcriptome and epigenome landscapes of cancer specimen and to discover cancer genesis, progression and heterogeneity. Basic challenges and tasks arise ‘beyond sequencing’ because of the big size of the data, their complexity, the need to search for hidden structures in the data, for knowledge mining to discover biological function and also systems biology conceptual models to deduce developmental interrelations between different cancer states. These tasks are tightly related to cancer biology as an (epi-)genetic disease giving rise to aberrant genomic regulation under micro-environmental control and clonal evolution which leads to heterogeneous cellular states. Machine learning algorithms such as self organizing maps (SOM) represent one interesting option to tackle these bioinformatics tasks. The SOMmethod enables recognizing complex patterns in large-scale data generated by highthroughput omics technologies. It portrays molecular phenotypes by generating individualized, easy to interpret images of the data landscape in combination with comprehensive analysis options. Our image-based, reductionist machine learning methods provide one interesting perspective how to deal with massive data in the discovery of complex diseases, gliomas, melanomas and colon cancer on molecular level. As an important new challenge, we address the combined portrayal of different omics data such as genome-wide genomic, transcriptomic and methylomic ones. The integrative-omics portrayal approach is based on the joint training of the data and it provides separate personalized data portraits for each patient and data type which can be analyzed by visual inspection as one option. The new method enables an integrative genome-wide view on the omics data types and the underlying regulatory modes. It is applied to high and low-grade gliomas and to melanomas where it disentangles transversal and longitudinal molecular heterogeneity in terms of distinct molecular subtypes and progression paths with prognostic impact.

Keywords: integrative bioinformatics, machine learning, molecular mechanisms of cancer, gliomas and melanomas

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Authors: Helnaz Soltani, J. N. Reddy

Abstract:

Presence of fluid medium interacting with a structure can lead to failure of the structure. Since developing efficient computational model for fluid-structure interaction (FSI) problems has broader impact to realistic problems encountered in aerospace industry, ship industry, oil and gas industry, and so on, one can find an increasing need to find a method in order to investigate the effect of fluid domain on structural response. A coupled finite element formulation of problems involving FSI issue is an accurate method to predict the response of structures in contact with a fluid medium. This study proposes a finite element approach in order to study the transient response of the structures interacting with a fluid medium. Since beam and plate are considered to be the fundamental elements of almost any structure, the developed method is applied to beams and plates benchmark problems in order to demonstrate its efficiency. The formulation is a combination of the various structure theories and the solid-fluid interface boundary condition, which is used to represent the interaction between the solid and fluid regimes. Here, three different beam theories as well as three different plate theories are considered to model the solid medium, and the Navier-Stokes equation is used as the theoretical equation governed the fluid domain. For each theory, a coupled set of equations is derived where the element matrices of both regimes are calculated by Gaussian quadrature integration. The main feature of the proposed methodology is to model the fluid domain as an added mass; the external distributed force due to the presence of the fluid. We validate the accuracy of such formulation by means of some numerical examples. Since the formulation presented in this study covers several theories in literature, the applicability of our proposed approach is independent of any structure geometry. The effect of varying parameters such as structure thickness ratio, fluid density and immersion depth, are studied using numerical simulations. The results indicate that maximum vertical deflection of the structure is affected considerably in the presence of a fluid medium.

Keywords: beam and plate, finite element analysis, fluid-structure interaction, transient response

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Authors: Luciano Garelli, Marco Schauer, Jorge D’Elia, Mario A. Storti, Sabine C. Langer

Abstract:

This paper discuss a coupling strategy of two different software packages to provide fluid structure interaction (FSI) analysis. The basic idea is to combine the advantages of the two codes to create a powerful FSI solver for two and three dimensional analysis. The fluid part is computed by a program called PETSc-FEM, a software developed at Centro de Investigación de Métodos Computacionales (CIMEC). The structural part of the coupled process is computed by the research code elementary Parallel Solver (elPaSo) of the Technische Universität Braunschweig, Institut für Konstruktionstechnik (IK).

Keywords: computational fluid dynamics (CFD), fluid structure interaction (FSI), finite element method (FEM), software

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Authors: Santhosh A. K.

Abstract:

This work presents an efficient monolithic finite element strategy for solving thermo-fluid-structure interaction problems involving compressible fluids and linear-elastic structure. This formulation uses displacement variables for structure and velocity variables for the fluid, with no additional variables required to ensure traction, velocity, temperature, and heat flux continuity at the fluid-structure interface. Rate of convergence in each time step is quadratic, which is achieved in this formulation by deriving an exact tangent stiffness matrix. The robustness and good performance of the method is ascertained by applying the proposed strategy on a wide spectrum of problems taken from the literature pertaining to steady, transient, two dimensional, axisymmetric, and three dimensional fluid flow and conjugate heat transfer. It is shown that the current formulation gives excellent results on all the case studies conducted, which includes problems involving compressibility effects as well as problems where fluid can be treated as incompressible.

Keywords: linear thermoelasticity, compressible flow, conjugate heat transfer, monolithic FEM

Procedia PDF Downloads 183

Authors: Mohamad Saberi, Arash Sohrabi

Abstract:

Tuned liquid damper is one the passive structural control ways which has been used since mid-1980 decade for seismic control in civil engineering. This system is made of one or many tanks filled with fluid, mostly water that installed on top of the high raised structure and used to prevent structure vibration. In this article, we will show how to make seismic table contain TLD system and analysis the result of using this system in our structure. Results imply that when frequency ratio approaches 1 this system can perform its best in both dissipate energy and increasing structural damping. And also results of these serial experiments are proved compatible with Hunzer linear theory behaviour.

Keywords: TLD, seismic table, structural system, Hunzer linear behaviour

Procedia PDF Downloads 324

Authors: Sung-Chul Hwang, Di Ren, Sang-Moon Yoon, Jong-Chun Park, Abbas Khayyer, Hitoshi Gotoh

Abstract:

The slamming impact problem has a very important engineering background. For seaplane landing, recycling for the satellite re-entry capsule, and the impact load of the bow in the adverse sea conditions, the slamming problem always plays the important role. Due to its strong nonlinear effect, however, it seems to be not easy to obtain the accurate simulation results. Combined with the strong interaction between the fluid field and the elastic structure, the difficulty for the simulation leads to a new level for challenging. This paper presents a fully Lagrangian coupled solver for simulations of fluid-structure interactions, which is based on the Moving Particle Semi-implicit (MPS) method to solve the governing equations corresponding to incompressible flows as well as elastic structures. The developed solver is verified by reproducing the high velocity impact loads of deformable thin wedges with two different materials such as aluminum and steel on water entry. The present simulation results are compared with analytical solution derived using the hydrodynamic Wagner model and linear theory by Wan.

Keywords: fluid-structure interaction, moving particle semi-implicit (MPS) method, elastic structure, incompressible flow, wedge slamming impact

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Authors: Messai Amel, Badis Zakaria, Benali-Cherif Nourredine, Dominique Luneaub

Abstract:

We are interested in molecular polymetallic species having high spin and nuclearities in relation to the field of so call single-molecule magnets (SMMs). The goal is to find a way to synthesis metal clusters which may have application in magnetism and nano sciences. With this purpose, we decided to investigate the coordination chemistry of the Schiff base. Along this way we were able to create cubane-like complexes and elaborate new Single Molecule-Magnets. The idea was to use Schiff base ligands and different metals to generate high nuclear complexes. Complexation of Shiff base with copper (II) has been investigated. Tetra nuclear complex with a cubane like core have been synthesized with (Sciff base), with the same base and cobalt (II) we obtain an other single magnetic complex completely different. In this presentation, we report the synthesis, crystal structure and magnetic properties of the tetranuclear compound (Cu4 L4), and the tetranuclear compound. (Co4L4)

Keywords: cluster-assembled materials, magnetic compounds, Sciff base, cupper, cobalt

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Authors: Rajeev Kumar, Angad Singh Kushwaha, Amritanshu Pandey, S. K. Srivastava

Abstract:

Photonic crystals (PCs) have attracted much attention due to its electromagnetic properties and potential applications. In PCs, there is certain range of wavelength where electromagnetic waves are not allowed to pass are called photonic band gap (PBG). A localized defect mode will appear within PBG, due to change in the interference behavior of light, when we create a defect in the periodic structure. We can also create different types of defect structures by inserting or removing a layer from the periodic layered structure in two and three-dimensional PCs. We can design microcavity, waveguide, and perfect mirror by creating a point defect, line defect, and palanar defect in two and three- dimensional PC structure. One-dimensional and two-dimensional PCs with defects were reported theoretically and experimentally by Smith et al.. in conventional photonic band gap structure. In the present paper, we have presented the defect mode tunability in tilted non-graded photonic crystal (NGPC) and linearly graded photonic crystal (LGPC) using lead sulphide (PbS) and titanium dioxide (TiO2) in the infrared region. A birefringent defect layer is created in NGPC and LGPC using potassium titany phosphate (KTP). With the help of transfer matrix method, the transmission properties of proposed structure is investigated for transverse electric (TE) and transverse magnetic (TM) polarization. NGPC and LGPC without defect layer is also investigated. We have found that a photonic band gap (PBG) arises in the infrared region. An additional defect layer of KTP is created in NGPC and LGPC structure. We have seen that an additional transmission mode appers in PBG region. It is due to the addition of defect layer. We have also seen the effect, linear gradation in thickness, angle of incidence, tilt angle, and thickness of defect layer, on PBG and additional transmission mode. We have observed that the additional transmission mode and PBG can be tuned by changing the above parameters. The proposed structure may be used as channeled filter, optical switches, monochromator, and broadband optical reflector.

Keywords: defect modes, graded photonic crystal, photonic crystal, tilt angle

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Authors: Hiroyuki Aoki

Abstract:

The glass transition phenomenon has been extensively studied for a long time. The glass transition of polymer materials is assigned to the transition of the dynamics of the chain backbone segment. However, the detailed mechanism of the transition behavior of the segmental motion is still unclear. In the current work, the single molecule detection technique was employed to reveal the trajectory of the molecular motion of the single polymer chain. The center segment of poly(butyl methacrylate) chain was labeled by a perylenediimide dye molecule and observed by a highly sensitive fluorescence microscope in a defocus condition. The translational and rotational diffusion of the center segment in a single polymer chain was analyzed near the glass transition temperature. The direct observation of the individual polymer chains revealed the intermittent behavior of the segmental motion, indicating the spatial inhomogeneity.

Keywords: glass transition, molecular motion, polymer materials, single molecule

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Authors: Audrey Ngambia, Ondrej Masek, Valentina Erastova

Abstract:

Biochar is an amorphous carbon-rich material generated from the pyrolysis of biomass with multifarious properties and functionality. Biochar has shown proven applications in the treatment of flue gas and organic and inorganic pollutants in soil and water/wastewater as a result of its multiple surface functional groups and porous structures. These properties have also shown potential in energy storage and carbon capture. The availability of diverse sources of biomass to produce biochar has increased interest in it as a sustainable and environmentally friendly material. The properties and porous structures of biochar vary depending on the type of biomass and high heat treatment temperature (HHT). Biochars produced at HHT between 400°C – 800°C generally have lower H/C and O/C ratios, higher porosities, larger pore sizes and higher surface areas with temperature. While all is known experimentally, there is little knowledge on the porous role structure and functional groups play on processes occurring at the atomistic scale, which are extremely important for the optimization of biochar for application, especially in the adsorption of gases. Atomistic simulations methods have shown the potential to generate such amorphous materials; however, most of the models available are composed of only carbon atoms or graphitic sheets, which are very dense or with simple slit pores, all of which ignore the important role of heteroatoms such as O, N, S and pore morphologies. Hence, developing realistic models that integrate these parameters are important to understand their role in governing adsorption mechanisms that will aid in guiding the design and optimization of biochar materials for target applications. In this work, molecular dynamics simulations in the isobaric ensemble are used to generate realistic biochar models taking into account experimentally determined H/C, O/C, N/C, aromaticity, micropore size range, micropore volumes and true densities of biochars. A pore generation approach was developed using virtual atoms, which is a Lennard-Jones sphere of varying van der Waals radius and softness. Its interaction via a soft-core potential with the biochar matrix allows the creation of pores with rough surfaces while varying the van der Waals radius parameters gives control to the pore-size distribution. We focused on microporosity, creating average pore sizes of 0.5 - 2 nm in diameter and pore volumes in the range of 0.05 – 1 cm3/g, which corresponds to experimental gas adsorption micropore sizes of amorphous porous biochars. Realistic biochar models with surface functionalities, micropore size distribution and pore morphologies were developed, and they could aid in the study of adsorption processes in confined micropores.

Keywords: biochar, heteroatoms, micropore size, molecular dynamics simulations, surface functional groups, virtual atoms

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Authors: Renu Gupta, Ashim K. Pramanik

Abstract:

We report the evolution of structure and magnetic properties in perovskite ruthenates Sr1-xPrxRuO3 (x = 0.0 and 0.1). Our main expectations, to induce the structural modification and change the Ru charge state by Pr doping at Sr site. By the Pr doping on Sr site retains orthorhombic structure while we find a minor change in structural parameters. The SrRuO3 have itinerant type of ferromagnetism with ordering temperature ~160 K. By Pr doping, the magnetic moment decrease and ZFC show three distinct peaks (three transition temperature; TM1, TM2 and TM3). Further analysis of magnetization of both samples, at high temperature follow modified CWL and Pr doping gives Curie temperature ~ 129 K which is close to TM2. Above TM2 to TM3, the inverse susceptibility shows upward deviation from CW behavior, indicating the existence AFM like clustered in this regime. The low-temperature isothermal magnetization M (H) shows moment decreases by Pr doping. The Arrott plot gives spontaneous magnetization (Ms) which also decreases by Pr doping. The evolution of Rhodes-Wohlfarth ratio increases which suggests the FM in this system evolves toward the itinerant type by Pr doping.

Keywords: itinerant ferromagnet, Perovskite structure, Ruthenates, Rhodes-Wohlfarth ratio

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Authors: A. I. Al-Bassam, A. M. El-Nggar

Abstract:

Polycrystalline Cu In I-x GaxSe2 thin films have been fabricated. Some physical properties such as lattice parameters, crystal structure and microstructure of Cu In I-x GaxSe2 were determined using X-ray diffractometry and scanning electron microscopy. X-ray diffraction analysis showed that the films with x ≥ 0.5 have a chalcopyrite structure and the films with x ≤ 0.5 have a zinc blende structure. The lattice parameters were found to vary linearly with composition over a wide range from x = 0 to x =1.0. The variation of lattice parameters with composition was found to obey Vegard's law. The variation of the c/a with composition was also linear. The quality of a wide range of Cu In I-xGaxSe2 thin film absorbers from CuInSe to CuGaSe was evaluated by Photoluminescence (PL) measurements.

Keywords: grain size, polycrystalline, solar cells, lattice parameters

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Authors: Ismael Zamora, Elisabeth Ortega, Tatiana Radchenko, Guillem Plasencia

Abstract:

The structure elucidation based on Mass Spectra (MS) data of unknown substances is an unresolved problem that affects many different fields of application. The recent overview of software available for structure elucidation of small molecules has shown the demand for efficient computational tool that will be able to perform structure elucidation of unknown small molecules and peptides. We developed an algorithm for De-Novo fragment analysis based on MS data that proposes a set of scored and ranked structures that are compatible with the MS and MSMS spectra. Several different algorithms were developed depending on the initial set of fragments and the structure building processes. Also, in all cases, several scores for the final molecule ranking were computed. They were validated with small and middle databases (DB) with the eleven test set compounds. Similar results were obtained from any of the databases that contained the fragments of the expected compound. We presented an algorithm. Or De-Novo fragment analysis based on only mass spectrometry (MS) data only that proposed a set of scored/ranked structures that was validated on different types of databases and showed good results as proof of concept. Moreover, the solutions proposed by Mass Spectrometry were submitted to the prediction of NMR spectra in order to elucidate which of the proposed structures was compatible with the NMR spectra collected.

Keywords: De Novo, structure elucidation, mass spectrometry, NMR

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Authors: Jerzy Banski

Abstract:

The basic aim of this study is to discuss and assess different classifications and research approaches to small towns that take their social and economic functions into account, as well as relations with surrounding areas. The subject literature typically includes three types of approaches to the classification of small towns: 1) the structural, 2) the location-related, and 3) the mixed. The structural approach allows for the grouping of towns from the point of view of the social, cultural and economic functions they discharge. The location-related approach draws on the idea of there being a continuum between the center and the periphery. A mixed classification making simultaneous use of the different approaches to research brings the most information to bear in regard to categories of the urban locality. Bearing in mind the approaches to classification, it is possible to propose a synthetic method for classifying small towns that takes account of economic structure, location and the relationship between the towns and their surroundings. In the case of economic structure, the small centers may be divided into two basic groups – those featuring a multi-branch structure and those that are specialized economically. A second element of the classification reflects the locations of urban centers. Two basic types can be identified – the small town within the range of impact of a large agglomeration, or else the town outside such areas, which is to say located peripherally. The third component of the classification arises out of small towns’ relations with their surroundings. In consequence, it is possible to indicate 8 types of small-town: from local centers enjoying good accessibility and a multi-branch economic structure to peripheral supra-local centers characterised by a specialized economic structure.

Keywords: small towns, classification, functional structure, localization

Procedia PDF Downloads 171

Authors: Albina V. Moskvicheva, Gevorg G. Kazarian, Anna R. Valeeva, Marina A. Efimova, Malik N. Mukminov, Eduard A. Shuralev, Rustam Kh. Ravilov, Kamil S. Khaertynov

Abstract:

Improving the early diagnosis of tuberculosis and solving a number of problems associated with the differential diagnosis of Mycobacterium bovis infection, nonspecific tuberculin reactions caused by sensitization of the body by non-tuberculosis mycobacteria, is urgent. The filtrates and extracts of M. bovis cell surface components are promising antigens with diagnostic potential. The purpose of this study was to isolate and characterize antigenic proteins and determine the dominant M. bovis antigens recognized by the humoral immune system. The mycobacterial cells were homogenized on FastPrep-24. Gel-filtration chromatography was used to fractionate the lysates of cell surface component extracts and proteins isolated from M. bovis culture supernatant. The separated fractions were analyzed using two-dimensional gel electrophoresis followed by determination of antigen serological activity using immunoblot with specific hyperimmune rabbit blood serum. As a result of electrophoretic separation of components by molecular weight, 23 antigen fractions were obtained. Analysis of densitograms showed that the fractions contained two zones of antigens with pronounced serological activity, corresponding to molecular weights of 28 and 21 kDa. The high serological activity of the 28 kDa antigen was established by immunoblot using hyperimmune blood sera. Separated and characterized by M. bovis specific antigen with a molecular weight of 28 kDa was added to the collection of specific marker antigens for M. bovis.

Keywords: antigen, gel-filtration chromatography, immunoblot, Mycobacterium bovis

Procedia PDF Downloads 124

Authors: Khalil Khanafer

Abstract:

This study emphasizes on analyzing the effect of flow conditions and the geometric variation of the microcantilever’s bluff body on the microcantilever detection capabilities within a fluidic device using a finite element fluid-structure interaction model. Such parameters include inlet velocity, flow direction, and height of the microcantilever’s supporting system within the fluidic cell. The transport equations are solved using a finite element formulation based on the Galerkin method of weighted residuals. For a flexible microcantilever, a fully coupled fluid-structure interaction (FSI) analysis is utilized and the fluid domain is described by an Arbitrary-Lagrangian–Eulerian (ALE) formulation that is fully coupled to the structure domain. The results of this study showed a profound effect on the magnitude and direction of the inlet velocity and the height of the bluff body on the deflection of the microcantilever. The vibration characteristics were also investigated in this study. This work paves the road for researchers to design efficient microcantilevers that display least errors in the measurements.

Keywords: fluidic cell, FSI, microcantilever, flow direction

Procedia PDF Downloads 365

Authors: M. Abdallah

Abstract:

Urban development requires deep excavations near buildings and other structures. Deep excavation has become more a necessity for better utilization of space as the population of the world has dramatically increased. In Lebanon, some urban areas are very crowded and lack spaces for new buildings and underground projects, which makes the usage of underground space indispensable. In this paper, a numerical modeling is performed using the finite element method to study the deep excavation-diaphragm wall soil-structure interaction in the case of nonlinear soil behavior. The study is focused on a comparison of the results obtained using different support systems. Furthermore, a parametric study is performed according to the remoteness of the structure.

Keywords: deep excavation, ground anchors, interaction soil-structure, struts

Procedia PDF Downloads 398

Authors: Nicolae Daniel Stoica, Ion Mierlus Mazilu

Abstract:

This work is one of numerical research and aims to address the issue of the design of new buildings in a 3D location of existing buildings. In today's continuous development and congestion of urban centers is a big question about the influence of the new buildings on an already existent vicinity site. Thus, in this study, we tried to focus on how existent buildings may be affected by any newly constructed buildings and in how far this influence is really decreased. The problem of modeling the influence of interaction between buildings is not simple in any area in the world, and neither in Romania. Unfortunately, most often the designers not done calculations that can determine how close to reality these 3D influences nor the simplified method and the more superior methods. In the most literature making a "shield" (the pilots or molded walls) is absolutely sufficient to stop the influence between the buildings, and so often the soil under the structure is ignored in the calculation models. The main causes for which the soil is neglected in the analysis are related to the complexity modeling of interaction between soil and structure. In this paper, based on a new simple but efficient methodology we tried to determine for a lot of study cases the influence, in terms of assessing the interaction land structure on the behavior of structures that influence a new building on an existing one. The study covers additional subsidence that may occur during the execution of new works and after its completion. It also highlighted the efforts diagrams and deflections in the soil for both the original case and the final stage. This is necessary to see to what extent the expected impact of the new building on existing areas.

Keywords: soil, structure, interaction, piles, earthquakes

Procedia PDF Downloads 284

Authors: Mahsa Namvari, Kari Ullakko

Abstract:

It is well-known that the Co-doping of ferromagnetic shape memory alloys (FSMAs) is a crucial tool to control their multifunctional properties. The present work investigates the use of small quantities of Co to fine-tune the transformation, structure, microstructure, mechanical and magnetic properties of the polycrystalline Ni₄₉.₈Mn₂₈.₅Ga₂₁.₇ (at.%) alloy, At Co concentrations of 1-1.5 at.%, a microstructure with an average grain size of about 2.00 mm was formed with a twin structure, enabling the experimental observation of magnetic-field-induced twin variant rearrangement. At higher levels of Co-doping, the grain size was essentially reduced, and the crystal structure of the martensitic phase became 2M martensite. The decreasing grain size and changing crystal structure are attributed to the progress of γ-phase precipitates. Alongside the academic aspect, the results of the present work point to the commercial advantage of fabricating 10M Co-doped Ni-Mn-Ga actuating elements made from large grains of polycrystalline ingots obtained by a standard melting facility instead of grown single crystals.

Keywords: Ni-Mn-Ga, ferromagnetic shape memory, martensitic phase transformation, grain growth

Procedia PDF Downloads 71

Authors: Narin Salehiyan

Abstract:

The three iodothyronine selenodeiodinases catalyze the start and end of thyroid hormone impacts in vertebrates. Auxiliary examinations of these proteins have been prevented by their indispensably film nature and the wasteful eukaryotic-specific pathway for selenoprotein blend. Hydrophobic cluster examination utilized in combination with Position-specific Iterated Impact uncovers that their extramembrane parcel has a place to the thioredoxin-fold superfamily for which test structure data exists. Besides, a expansive deiodinase locale imbedded within the thioredoxin overlay offers solid similitudes with the dynamic location of iduronidase, a part of the clan GH-A-fold of glycoside hydrolases. This show can clarify a number of comes about from past mutagenesis examinations and grants unused irrefutable experiences into the auxiliary and utilitarian properties of these proteins.

Keywords: glycoside, hydrolase, GH-A-like structure, catalyze

Procedia PDF Downloads 58