Search results for: molecular modeling

Authors: A. Pashayev, C. Ardil, R. Sadiqov

Abstract:

Various methods of geofield parameters restoration (by algebraic polynoms; filters; rational fractions; interpolation splines; geostatistical methods – kriging; search methods of nearest points – inverse distance, minimum curvature, local – polynomial interpolation; neural networks) have been analyzed and some possible mistakes arising during geofield surface modeling have been presented.

Keywords: interpolation methods, geofield parameters, neural networks.

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Authors: Atamas N. A., Atamas A. A.

Abstract:

Energetic and structural results for ethanol-water mixtures as a function of the mole fraction were calculated using Monte Carlo methodology. Energy partitioning results obtained for equimolar water-ethanol mixture and ether organic liquids are compared. It has been shown that at xet=0.22 the RDFs for waterethanol and ethanol-ethanol interactions indicated strong hydrophobic interactions between ethanol molecules and the local structure of solution is less structured at this concentration as at ether ones. Results obtained for ethanol-water mixture as a function of concentration are in good agreement with the experimental data.

Keywords: Ethanol, molecular liquids, Monte Carlo, water, thermodynamics.

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Authors: M. Nekri, A. Khelladi

Abstract:

The world wide web network is a network with a complex topology, the main properties of which are the distribution of degrees in power law, A low clustering coefficient and a weak average distance. Modeling the web as a graph allows locating the information in little time and consequently offering a help in the construction of the research engine. Here, we present a model based on the already existing probabilistic graphs with all the aforesaid characteristics. This work will consist in studying the web in order to know its structuring thus it will enable us to modelize it more easily and propose a possible algorithm for its exploration.

Keywords: Clustering coefficient, preferential attachment, small world, Web community.

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Authors: Kazutoshi Shishido, Sanehiro Muromachi, Ryo Ohmura

Abstract:

This paper reports the three-phase (gas + liquid + hydrate) equilibrium pressure versus temperature data for a (O3 + O2 + CO2 + H2O) system for developing the hydrate-based technology to preserve ozone, a chemically unstable substance, for various industrial, medical and consumer uses. These data cover the temperature range from 272 K to 277 K, corresponding to pressures from 1.6 MPa to 3.1 MPa, for each of the three different (O3 + O2)-to-CO2 or O2-to-CO2 molar ratios in the gas phase, which are approximately 4 : 6, 5 : 5, respectively. The mole fraction of ozone in the gas phase was ~0.03 , which are the densest ozone fraction to artificially form O3 containing hydrate ever reported in the literature. Based on these data, the formation of hydrate containing high-concentration ozone, as high as 1 mass %, will be expected.

Keywords: Clathrate hydrate, Ozone, Molecule storage, Sterilization.

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Authors: A. Brener, B. Ismailov, G. Berdalieva

Abstract:

In the paper we submit the modification of kinetic Smoluchowski equation for binary aggregation applying to systems with chemical reactions of first and second orders in which the main product is insoluble. The goal of this work is to create theoretical foundation and engineering procedures for calculating the chemical apparatuses in the conditions of joint course of chemical reactions and processes of aggregation of insoluble dispersed phases which are formed in working zones of the reactor.

Keywords: Binary aggregation, Clusters, Chemical reactions, Insoluble phases.

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Authors: J. Baskar Babujee, J. Senbagamalar,

Abstract:

The topological distance between a pair of vertices i and j, which is denoted by d(vi, vj), is the number of edges of the shortest path joining i and j. The Wiener index W(G) is the sum of distances between all pairs of vertices of a graph G. W(G) = i

Keywords: Graph, Degree, Distance, Pendent vertex, Wiener index, Tree.

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Authors: Er. Satwinder Singh, Dr. K.S. Kahlon, Rakesh Kumar, Er. Gurjeet Singh

Abstract:

The most reliable and accurate description of the actual behavior of a software system is its source code. However, not all questions about the system can be answered directly by resorting to this repository of information. What the reverse engineering methodology aims at is the extraction of abstract, goal-oriented “views" of the system, able to summarize relevant properties of the computation performed by the program. While concentrating on reverse engineering we had modeled the C++ files by designing the translator.

Keywords: Translator, Modeling, UML, DYNO, ISVis, TED.

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Authors: R. D. Kulkarni, Mayur Chaudhari, S. Mishra

Abstract:

Curing of paints by exposure to UV radiations is emerging as one of the best film forming technique as an alternative to traditional solvent borne oxidative and thermal curing coatings. The composition and chemistry of UV curable coatings and role of multifunctional and monofunctional monomers, oligomers, and photoinitiators have been discussed. The limitations imposed by thermodynamic equilibrium and tendency for acrylic double bond polymerizations during synthesis of multifunctional acrylates have been presented. Aim of present investigation was thus to explore the reaction variables associated with synthesis of multifunctional acrylates. Zirconium oxychloride was evaluated as catalyst against regular acid functional catalyst. The catalyzed synthesis of glyceryl acrylate and neopentyl glycol acrylate was conducted by variation of following reaction parameters: two different reactant molar ratios- 1:4 and 1:6; catalyst usage in % by moles on polyol- 2.5, 5.0 and 7.5 and two different reaction temperatures- 45 and 75 0C. The reaction was monitored by determination of acid value and hydroxy value at regular intervals, besides TLC, HPLC, and FTIR analysis of intermediates and products. On the basis of determination of reaction progress over 1-60 hrs, the esterification reaction was observed to follow 2nd order kinetics with rate constant varying from 1*10-4 to 7*10-4. The thermal and catalytic components of second order rate constant and energy of activation were also determined. Uses of these kinetic and thermodynamic parameters in design of reactor for manufacture of multifunctional acrylate ester have been presented. The synthesized multifunctional acrylates were used to formulate and apply UV curable clear coat followed by determination of curing characteristics and mechanical properties of cured film. The overall curing rates less than 05 min. were easily attained indicating economical viability of radiation curable system due to faster production schedules

Keywords: glyceryl acrylate, neopentyl glycol acrylate, kinetic modeling, zirconium oxychloride.

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Authors: Berardina De Carolis, Giovanni Cozzolongo

Abstract:

In this paper, we present C@sa, a multiagent system aiming at modeling, controlling and simulating the behavior of an intelligent house. The developed system aims at providing to architects, designers and psychologists a simulation and control tool for understanding which is the impact of embedded and pervasive technology on people daily life. In this vision, the house is seen as an environment made up of independent and distributed devices, controlled by agents, interacting to support user's goals and tasks.

Keywords: Ambient intelligence, agent-based systems, influence diagrams.

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Authors: R. Masarova, M. Juhas, B. Juhasova, Z. Sutova

Abstract:

In dynamic system theory a mathematical model is often used to describe their properties. In order to find a transfer matrix of a dynamic system we need to calculate an inverse matrix. The paper contains the fusion of the classical theory and the procedures used in the theory of automated control for calculating the inverse matrix. The final part of the paper models the given problem by the Matlab.

Keywords: Dynamic system, transfer matrix, inverse matrix, modeling.

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Authors: I. Restrepo, S. Solorzano

Abstract:

This work was focused in to study the compatibility, dispersion and exfoliation of modified nanoclays in biodegradable polymers and evaluate its effect on the physical, mechanical and thermal properties on the biodegradable matrix used. The formulations have been developed with polylactic acid (PLA) and organically modified montmorillonite-type commercial nanoclays (Cloisite 15, Cloisite 20, and Cloisite 30B) in the presence of a plasticizer agent, specifically Polyethylene Glycol of low molecular weight. Different compositions were evaluated, in order to identify the influence of each nanoclayin the polymeric matrix. The mixtures were characterized by thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), X-ray diffraction (DRX), transmission electron microscopy (TEM) and Tensile Test. These tests have allowed understanding the behavior of each of the mixtures developed.

Keywords: Biopolymers, Nanoclays, polylacticacid (PLA), polymer blends.

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Authors: Tian Hai, Yang Shengsheng, Jr., Wang Yi

Abstract:

Based on an analysis of the mechanism of degradation of optical characteristics of the ZnO-pigmented white paint by electron irradiation, a model of single molecular color centers is built. An equation that explains the relationship between the changes of variation of the ZnO-pigmented white paint-s spectrum absorptance and electron fluence is derived. The uncertain parameters in the equation can be calculated using the curve fitting by experimental data. The result indicates that the model can be applied to predict the degradation of optical characteristics of ZnO-pigmented white paint by electron radiation.

Keywords: ZnO-pigmented white pain, effects of electron radiation, optical characteristics degradation, prediction model.

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Authors: T.C. Manjunath, B. Bandyopadhyay

Abstract:

This paper features the proposed modeling and design of a Robust Decentralized Periodic Output Feedback (RDPOF) control technique for the active vibration control of smart flexible multimodel Euler-Bernoulli cantilever beams for a multivariable (MIMO) case by retaining the first 6 vibratory modes. The beam structure is modeled in state space form using the concept of piezoelectric theory, the Euler-Bernoulli beam theory and the Finite Element Method (FEM) technique by dividing the beam into 4 finite elements and placing the piezoelectric sensor / actuator at two finite element locations (positions 2 and 4) as collocated pairs, i.e., as surface mounted sensor / actuator, thus giving rise to a multivariable model of the smart structure plant with two inputs and two outputs. Five such multivariable models are obtained by varying the dimensions (aspect ratios) of the aluminum beam, thus giving rise to a multimodel of the smart structure system. Using model order reduction technique, the reduced order model of the higher order system is obtained based on dominant eigen value retention and the method of Davison. RDPOF controllers are designed for the above 5 multivariable-multimodel plant. The closed loop responses with the RDPOF feedback gain and the magnitudes of the control input are observed and the performance of the proposed multimodel smart structure system with the controller is evaluated for vibration control.

Keywords: Smart structure, Euler-Bernoulli beam theory, Periodic output feedback control, Finite Element Method, State space model, SISO, Embedded sensors and actuators, Vibration control, Reduced order model

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Authors: Hamid Mozafari, Andreas Öchsner, Amran Alias

Abstract:

Imperfect transmission conditions modeling a thin reactive 2D interphases layer between two dissimilar bonded strips have been extracted. In this paper, the soundness of these transmission conditions for heat conduction problems are examined by the finite element method for a strong temperature-dependent source or sink and non-monotonic temperature distributions around the faces..

Keywords: Imperfect interface, Transmission conditions, Finiteelement analysis, Interphase

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Authors: Kee-Young Kwahk, Xi Ge, Jun-Hyung Park

Abstract:

This study aims to examine the determinants of purchase intention in C2C e-commerce. Specifically the role of instant messaging in the C2C e-commerce contextis investigated. In addition to instant messaging, we brought in two antecedents of purchase intention - trust and customer satisfaction - to establish a theoretical research model. Structural equation modeling using LISREL was used to analyze the data.We discussed the research findings and suggested some implications for researchers and practitioners.

Keywords: E-commerce, Online marketing, C2C, Purchase Intention

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Authors: Xiaohui Han, Yuhan Wang, Jing Shi

Abstract:

This paper proposed a stiffness analysis method for a 3-PRS mechanism for welding thick aluminum plate using FSW technology. In the molding process, elastic deformation of lead-screws and links are taken into account. This method is based on the virtual work principle. Through a survey of the commonly used stiffness performance indices, the minimum and maximum eigenvalues of the stiffness matrix are used to evaluate the stiffness of the 3-PRS mechanism. Furthermore, A FEA model has been constructed to verify the method. Finally, we redefined the workspace using the stiffness analysis method.

Keywords: 3-PRS, parallel mechanism, stiffness analysis, workspace.

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Authors: Mahmoud Z. Iskandarani, Nidal F. Shilbayeh

Abstract:

The voltage/current characteristics and the effect of NO2 gas on the electrical conductivity of a PbPc gas sensor array is investigated. The gas sensor is manufactured using vacuum deposition of gold electrodes on sapphire substrate with the leadphathalocyanine vacuum sublimed on the top of the gold electrodes. Two versions of the PbPc gas sensor array are investigated. The tested types differ in the gap sizes between the deposited gold electrodes. The sensors are tested at different temperatures to account for conductivity changes as the molecular adsorption/desorption rate is affected by heat. The obtained results found to be encouraging as the sensors shoed stability and sensitivity towards low concentration of applied NO2 gas.

Keywords: Intelligent System, PbPc, Gas Sensor, Hardware, Software, Neural.

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Authors: U. Kairov, T. Karpenyuk, E. Ramanculov, A. Zinovyev

Abstract:

The most common result of analysis of highthroughput data in molecular biology represents a global list of genes, ranked accordingly to a certain score. The score can be a measure of differential expression. Recent work proposed a new method for selecting a number of genes in a ranked gene list from microarray gene expression data such that this set forms the Optimally Functionally Enriched Network (OFTEN), formed by known physical interactions between genes or their products. Here we present calculation results of relative connectivity of genes from META-OFTEN network and tentative biological interpretation of the most reproducible signal. The relative connectivity and inbetweenness values of genes from META-OFTEN network were estimated.

Keywords: Microarray, META-OFTEN, gene network.

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Authors: C. Patrascioiu, V. Matei, N. Nicolae

Abstract:

The paper describes the experiments and the kinetic parameters calculus of the gasoil hydrofining. They are presented experimental results of gasoil hidrofining using Mo and promoted with Ni on aluminum support catalyst. The authors have adapted a kinetic model gasoil hydrofining. Using this proposed kinetic model and the experimental data they have calculated the parameters of the model. The numerical calculus is based on minimizing the difference between the experimental sulf concentration and kinetic model estimation.

Keywords: Hydrofining, kinetic, modeling, optimization.

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Authors: Jun Yop An, Kyoung Ryoung Park, Jung-Gyu Lee, Hyung-Seop Youn, Jung-Yeon Kang, Gil Bu Kang, Soo Hyun Eom

Abstract:

MinC plays an important role in bacterial cell division system by inhibiting FtsZ assembly. However, the molecular mechanism of the action is poorly understood. E. coli MinC Nterminus domain was purified and crystallized using 1.4 M sodium citrate pH 6.5 as a precipitant. X-ray diffraction data was collected and processed to 2.3 Å from a native crystal. The crystal belonged to space group P212121, with the unit cell parameters a = 52.7, b = 54.0, c = 64.7 Å. Assuming the presence of two molecules in the asymmetric unit, the Matthews coefficient value is 1.94 Å3 Da-1, which corresponds to a solvent content of 36.5%. The overall structure of MinCN is observed as a dimer form through anti-parallel ß-strand interaction.

Keywords: MinC, Cell division, Crystallization.

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Authors: Pattrarat Teamkao, Paitip Thiravetyan

Abstract:

The aim of this work was to investigate the potential of soil microorganisms and the burhead plant, as well as the combination of soil microorganisms and plants to remediate monoethylene glycol (MEG), diethylene glycol (DEG), and triethylene glycol (TEG) in synthetic wastewater. The result showed that a system containing both burhead plant and soil microorganisms had the highest efficiency in EGs removal. Around 100% of MEG and DEG and 85% of TEG were removed within 15 days of the experiments. However, the burhead plant had higher removal efficiency than soil microorganisms for MEG and DEG but the same for TEG in the study systems. The removal rate of EGs in the study system related to the molecular weight of the compounds and MEG, the smallest glycol, was removed faster than DEG and TEG by both the burhead plant and soil microorganisms in the study system.

Keywords: Ethylene glycol, burhead plant, soil microorganisms, phytoremediation

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Authors: M. Azizur Rahman, Tamotsu Oomori

Abstract:

Calcite aCalcite and aragonite are the two common polymorphs of CaCO3 observed as biominerals. It is universal that the sea water contents a high Mg2+ (50mM) relative to Ca2+ (10mM). In vivo crystallization, Mg2+ inhibits calcite formation. For this reason, stony corals skeleton may be formed only aragonite crystals in the biocalcification. It is special in case of soft corals of which formed only calcite crystal; however, this interesting phenomenon, still uncharacterized in the marine environment, has been explored in this study using newly purified cell-free proteins isolated from the endoskeletal sclerites of soft coral. By recording the decline of pH in vitro, the control of CaCO3 nucleation and crystal growth by the cellfree proteins was revealed. Using Atomic Force Microscope, here we find that these endoskeletal cell-free proteins significantly design the morphological shape in the molecular-scale kinetics of crystal formation and those proteins act as surfactants to promote ion attachment at calcite steps.nd aragonite are the two common polymorphs of CaCO3 observed as biominerals. It is universal that the sea water contents a high Mg2+ (50mM) relative to Ca2+ (10mM). In vivo crystallization, Mg2+ inhibits calcite formation. For this reason, stony corals skeleton may be formed only aragonite crystals in the biocalcification. It is special in case of soft corals of which formed only calcite crystal; however, this interesting phenomenon, still uncharacterized in the marine environment, has been explored in this study using newly purified cell-free proteins isolated from the endoskeletal sclerites of soft coral. By recording the decline of pH in vitro, the control of CaCO3 nucleation and crystal growth by the cell-free proteins was revealed. Using Atomic Force Microscope, here we find that these endoskeletal cell-free proteins significantly design the morphological shape in the molecular-scale kinetics of crystal formation and those proteins act as surfactants to promote ion attachment at calcite steps. KeywordsBiomineralization, Calcite, Cell-free protein, Soft coral

Keywords: Biomineralization, Calcite, Cell-free protein, Soft coral

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Authors: N. Santatriniaina, J. Deseure, T.Q. Nguyen, H. Fontaine, C. Beitia, L. Rakotomanana

Abstract:

Nowadays, with the increasing of the wafer's size and the decreasing of critical size of integrated circuit manufacturing in modern high-tech, microelectronics industry needs a maximum attention to challenge the contamination control. The move to 300 [mm] is accompanied by the use of Front Opening Unified Pods for wafer and his storage. In these pods an airborne cross contamination may occur between wafers and the pods. A predictive approach using modeling and computational methods is very powerful method to understand and qualify the AMCs cross contamination processes. This work investigates the required numerical tools which are employed in order to study the AMCs cross-contamination transfer phenomena between wafers and FOUPs. Numerical optimization and finite element formulation in transient analysis were established. Analytical solution of one dimensional problem was developed and the calibration process of physical constants was performed. The least square distance between the model (analytical 1D solution) and the experimental data are minimized. The behavior of the AMCs intransient analysis was determined. The model framework preserves the classical forms of the diffusion and convection-diffusion equations and yields to consistent form of the Fick's law. The adsorption process and the surface roughness effect were also traduced as a boundary condition using the switch condition Dirichlet to Neumann and the interface condition. The methodology is applied, first using the optimization methods with analytical solution to define physical constants, and second using finite element method including adsorption kinetic and the switch of Dirichlet to Neumann condition.

Keywords: AMCs, FOUP, cross-contamination, adsorption, diffusion, numerical analysis, wafers, Dirichlet to Neumann, finite elements methods, Fick’s law, optimization.

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Authors: J. X. Dong, C. J. An, Z. Chen, E. H. Owens, M. C. Boufadel, E. Taylor, K. Lee

Abstract:

Shorelines are vulnerable to significant environmental impacts from oil spills. Stranded oil can cause potential short- to long-term detrimental effects along beaches that include injuries to ecosystem, socio-economic and cultural resources. In this study, a three-dimensional (3D) numerical modeling approach is developed to evaluate the fate and transport of spilled oil for hypothetical oiled shoreline cases under various combinations of beach geomorphology and environmental conditions. The developed model estimates the spatial and temporal distribution of spilled oil for the various test conditions, using the finite volume method and considering the physical transport (dispersion and advection), sinks, and sorption processes. The model includes a user-friendly interface for data input on variables such as beach properties, environmental conditions, and physical-chemical properties of spilled oil. An experimental meso-scale tank design was used to test the developed model for dissolved petroleum hydrocarbon within shorelines. The simulated results for effects of different sediment substrates, oil types, and shoreline features for the transport of spilled oil are comparable to that obtained with a commercially available model. Results show that the properties of substrates and the oil removal by shoreline effects have significant impacts on oil transport in the beach area. Sensitivity analysis, through the application of the one-step-at-a-time method (OAT), for the 3D model identified hydraulic conductivity as the most sensitive parameter. The 3D numerical model allows users to examine the behavior of oil on and within beaches, assess potential environmental impacts, and provide technical support for decisions related to shoreline clean-up operations.

Keywords: dissolved petroleum hydrocarbons, environmental multimedia model, finite volume method, FVM, sensitivity analysis, total petroleum hydrocarbons, TPH

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Authors: Agnieszka Danek, Rafał Pokrzywa

Abstract:

Approximate tandem repeats in a genomic sequence are two or more contiguous, similar copies of a pattern of nucleotides. They are used in DNA mapping, studying molecular evolution mechanisms, forensic analysis and research in diagnosis of inherited diseases. All their functions are still investigated and not well defined, but increasing biological databases together with tools for identification of these repeats may lead to discovery of their specific role or correlation with particular features. This paper presents a new approach for finding approximate tandem repeats in a given sequence, where the similarity between consecutive repeats is measured using the Hamming distance. It is an enhancement of a method for finding exact tandem repeats in DNA sequences based on the Burrows- Wheeler transform.

Keywords: approximate tandem repeats, Burrows-Wheeler transform, Hamming distance, suffix array

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Authors: Rinaldo Christian Tanumara, Ming Xie

Abstract:

Color categorization is shared among members in a society. This allows communication of color, especially when using natural language such as English. Hence sociable robot, to live coexist with human in human society, must also have the shared color categorization. To achieve this, many works have been done relying on modeling of human color perception and mathematical complexities. In contrast, in this work, the computer as brain of the robot learns color categorization through interaction with humans without much mathematical complexities.

Keywords: Color categorization, color learning, machinelearning.

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Authors: Laura Álvarez Antón, Joaquín Díaz

Abstract:

The construction industry is turning towards sustainability. It is a well-known fact that sustainability is based on a balance between environmental, social and economic aspects. In order to achieve sustainability efficiently, these three criteria should be taken into account in the initial project phases, since that is when a project can be influenced most effectively. Thus the aim must be to integrate important tools like BIM and LCA at an early stage in order to make full use of their potential. With the synergies resulting from the integration of BIM and LCA, a wider approach to sustainability becomes possible, covering the three pillars of sustainability.

Keywords: Building Information Modeling (BIM), Construction Industry, Design Phase, Life Cycle Assessment (LCA), Sustainability.

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Authors: Francois T. Pronk, Steven J. Hulshoff

Abstract:

A study of various turbulent inflow generation methods was performed to compare their relative effectiveness for LES computations of turbulent boundary layers. This study confirmed the quality of the turbulent information produced by the family of recycling and rescaling methods which take information from within the computational domain. Furthermore, more general inflow methods also proved applicable to such simulations, with a precursor-like inflow and a random inflow augmented with forcing planes showing promising results.

Keywords: Boundary layer, Flat plate, Inflow modeling, LES

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Authors: Yasusi Kanada

Abstract:

When printing a plate (or dish) by an FDM 3D printer, the process normally requires support material, which causes several problems. This paper proposes a method for forming thin plates without using wasteful support material. This method requires several extraordinary parameter values when slicing plates. The experiments show that the plates can, for the most part, be successfully formed using a conventional slicer and a 3D printer; however, seams between layers spoil them and the quality of printed objects strongly depends on the slicer.

Keywords: Fused deposition modeling (FDM), 3D printing, Support-less, Layer seam, Slicer.

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Authors: N. Azhikhanov, T. Turimbetov, Zh. Masanov, N. Zhunisov

Abstract:

It can be determined in preference between representative mechanical and mathematical model of elasticcreeping deformation of transversally isotropic array with doubly periodic system of tilted slots, and offer of the finite elements calculation scheme, and inspection of the states of two diagonal arbitrary profile cavities of deep inception, and in setting up the tense and dislocation fields distribution nature in computing processes.

Keywords: Mathematical model, tunnel, transversally isotropic, finite elements.

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