Search results for: turbulent and molecular diffusion

Authors: R. Pilafkan, M. Kaffash Irzarahimi, S. F. Asbaghian Namin

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The biaxial buckling behavior of single-layered graphene sheets (SLGSs) is studied in the present work. To consider the size-effects in the analysis, Eringen’s nonlocal elasticity equations are incorporated into classical plate theory (CLPT). A Generalized Differential Quadrature Method (GDQM) approach is utilized and numerical solutions for the critical buckling loads are obtained. Then, molecular dynamics (MD) simulations are performed for a series of zigzag SLGSs with different side-lengths and with various boundary conditions, the results of which are matched with those obtained by the nonlocal plate model to numerical the appropriate values of nonlocal parameter relevant to each type of boundary conditions.

Keywords: Biaxial buckling, single-layered graphene sheets, nonlocal elasticity, molecular dynamics simulation, classical plate theory.

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Authors: D.Toghraie, A.R.Azimian

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Molecular dynamics simulation of annular flow boiling in a nanochannel with 70000 particles is numerically investigated. In this research, an annular flow model is developed to predict the superheated flow boiling heat transfer characteristics in a nanochannel. To characterize the forced annular boiling flow in a nanochannel, an external driving force F ext ranging from 1to12PN (PN= Pico Newton) is applied along the flow direction to inlet fluid particles during the simulation. Based on an annular flow model analysis, it is found that saturation condition and superheat degree have great influences on the liquid-vapor interface. Also, the results show that due to the relatively strong influence of surface tension in small channel, the interface between the liquid film and vapor core is fairly smooth, and the mean velocity along the stream-wise direction does not change anymore.

Keywords: Lennard-Jones Potential, Molecular DynamicsSimulation, Periodic Boundary Conditions (PBC), Non-EquilibriumMolecular Dynamics (NEMD), Annular Flow Boiling

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Authors: A. H. Azni, Madihah Mohd Saudi, Azreen Azman, Ariff Syah Johari

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Sensor Network are emerging as a new tool for important application in diverse fields like military surveillance, habitat monitoring, weather, home electrical appliances and others. Technically, sensor network nodes are limited in respect to energy supply, computational capacity and communication bandwidth. In order to prolong the lifetime of the sensor nodes, designing efficient routing protocol is very critical. In this paper, we illustrate the existing routing protocol for wireless sensor network using data centric approach and present performance analysis of these protocols. The paper focuses in the performance analysis of specific protocol namely Directed Diffusion and SPIN. This analysis reveals that the energy usage is important features which need to be taken into consideration while designing routing protocol for wireless sensor network.

Keywords: Data Centric Approach, Directed Diffusion, SPIN WSN Routing Protocol.

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Authors: J. Tengrang, T. Rungrotmongkol, S. Hannongbua

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Every 2-3 years the influenza B virus serves epidemics. Neuraminidase (NA) is an important target for influenza drug design. Although, oseltamivir, an oral neuraminidase drug, has been shown good inhibitory efficiency against wild-type of influenza B virus, the lower susceptibility to the R152K mutation has been reported. Better understanding of oseltamivir efficiency and resistance toward the influenza B NA wild-type and R152K mutant, respectively, could be useful for rational drug design. Here, two complex systems of wild-type and R152K NAs with oseltamivir bound were studied using molecular dynamics (MD) simulations. Based on 5-ns MD simulation, the loss of notable hydrogen bond and decrease in per-residue decomposition energy from the mutated residue K152 contributed to drug compared to those of R152 in wildtype were found to be a primary source of high-level of oseltamivir resistance due to the R152K mutation.

Keywords: Influenza B neuraminidase, Molecular dynamics simulation, Oseltamivir resistance, R152K mutant

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Authors: J. Menčík, B. Culek, Jr., L. Beran, J. Mareš

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Large metal and concrete structures suffer by various kinds of deterioration, and accurate prediction of the remaining life is important. This paper informs about two methods for its assessment. One method, suitable for steel bridges and other constructions exposed to fatigue, monitors the loads and damage accumulation using information systems for the operation and the finite element model of the construction. In addition to the operation load, the dead weight of the construction and thermal stresses can be included into the model. The second method is suitable for concrete bridges and other structures, which suffer by carbonatation and other degradation processes, driven by diffusion. The diffusion constant, important for the prediction of future development, can be determined from the depth-profile of pH, obtained by pH measurement at various depths. Comparison with measurements on real objects illustrates the suitability of both methods.

Keywords: Bridges, carbonatation, concrete, diagnostics, fatigue, life prediction, monitoring, railway, simulation, structures.

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Authors: C. Kalamani, V. Abishek Karthick, S. Anitha, K. Kavin Kumar

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The fault tolerant system plays a crucial role in the critical applications which are being used in the present scenario. A fault may change the functionality of circuits. Aim of this paper is to design multiplier using fault tolerant hybrid full adder. Fault tolerant hybrid full adder is designed to check and repair any fault in the circuit using self-checking circuit and the self-repairing circuit. Further, the use of conventional logic circuits may result in more area, delay as well as power consumption. In order to reduce these parameters of the circuit, GDI (Gate Diffusion Input) techniques with less number of transistors are used compared to conventional full adder circuit. This reduces the area, delay and power consumption. The proposed method solves the major problems occurring in the most crucial and critical applications.

Keywords: Gate diffusion input, hybrid full adder, self-checking, fault tolerant.

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Authors: D. Toghraie, A. R. Azimian

Abstract:

In this paper, the Lennard -Jones potential is applied to molecules of liquid argon as well as its vapor and platinum as solid surface in order to perform a non-equilibrium molecular dynamics simulation to study the microscopic aspects of liquid-vapor-solid interactions. The channel is periodic in x and y directions and along z direction it is bounded by atomic walls. It was found that density of the liquids near the solid walls fluctuated greatly and that the structure was more like a solid than a liquid. This indicates that the interactions of solid and liquid molecules are very strong. The resultant surface tension, liquid density and vapor density are found to be well predicted when compared with the experimental data for argon. Liquid and vapor densities were found to depend on the cutoff radius which induces the use of P3M (particle-particle particle-mesh) method which was implemented for evaluation of force and surface tension.

Keywords: Lennard-Jones Potential, Molecular DynamicsSimulation, Periodic Boundary Conditions (PBC), Non-EquilibriumMolecular Dynamics (NEMD).

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Authors: Z. Pavlík, J. Žumár, M. Pavlíková, R. Černý

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Interaction of inorganic water-soluble salts and building stones is studied in the paper. Two types of sandstone and one type of spongillite as representatives of materials used in historical masonry are subjected to experimental testing. Within the performed experiments, measurement of moisture and chloride concentration profiles is done in order to get input data for computational inverse analysis. Using the inverse analysis, moisture diffusivity and chloride diffusion coefficient of investigated materials are accessed. Additionally, the effect of salt presence on water vapor storage is investigated using dynamic vapor sorption device. The obtained data represents valuable information for restoration of historical masonry and give evidence on the performance of studied stones in contact with water soluble salts.

Keywords: Moisture and chloride transport, sandstone, spongillite, moisture diffusivity, chloride diffusion coefficient.

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Authors: Ujjal K Ghosh, Ling Teen

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Pervaporation has the potential to be an alternative to the other traditional separation processes such as distillation, adsorption, reverse osmosis and extraction. This study investigates the separation of phenol from water using a polyurethane membrane by pervaporation by applying the modified Maxwell-Stephen model. The modified Maxwell-Stefan model takes into account the non-ideal multi-component solubility effect, nonideal diffusivity of all permeating components, concentration dependent density of the membrane and diffusion coupling to predict various fluxes. Four cases has been developed to investigate the process parameters effects on the flux and weight fraction of phenol in the permeate values namely feed concentration, membrane thickness, operating temperature and operating downstream pressure. The model could describe semi-quantitatively the performance of the pervaporation membrane for the given system as a very good agreement between the observed and theoretical fluxes was observed.

Keywords: Pervaporation, Phenol, Polyurethane, Modified Maxwell-Stefan equation, Solution Diffusion

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Authors: W. P. Hu, J. V. Kumar, Jeffrey J. P. Tsai

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The inhibition of SH2 domain regulated protein-protein interactions is an attractive target for developing an effective chemotherapeutic approach in the treatment of disease. Molecular simulation is a useful tool for developing new drugs and for studying molecular recognition. In this study, we searched potential drug compounds for the inhibition of SH2 domain by performing structural similarity search in PubChem Compound Database. A total of 37 compounds were screened from the database, and then we used the LibDock docking program to evaluate the inhibition effect. The best three compounds (AP22408, CID 71463546 and CID 9917321) were chosen for MD simulations after the LibDock docking. Our results show that the compound CID 9917321 can produce a more stable protein-ligand complex compared to other two currently known inhibitors of Src SH2 domain. The compound CID 9917321 may be useful for the inhibition of SH2 domain based on these computational results. Subsequently experiments are needed to verify the effect of compound CID 9917321 on the SH2 domain in the future studies.

Keywords: Nonpeptide inhibitor, Src SH2 domain, LibDock, molecular dynamics simulation.

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Authors: Vishnu Raj, Chockalingam Prathap

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The objective of this study was to explore the impact of variation in the exit annular area on the local flow field features and the flame stability of an annular premixed swirl burner (unconfined) operated with a premixed n-butane air mixture at an equivalence ratio (Φ) = 1, 1 bar, and 300K. A swirl burner with an axial swirl generator having a swirl number of 1.5 was used. Three different burner heads were chosen to have the exit area increased from 100%, 160%, and 220% resulting in inner and outer diameters and cross-sectional areas as (1) 10 mm & 15 mm, 98 mm2 (2) 17.5 mm & 22.5 mm, 157 mm2 and (3) 25 mm & 30 mm, 216 mm2. The bulk velocity and Reynolds number based on the hydraulic diameter and unburned gas properties were kept constant at 12 m/s and 4000. (i) Planar Particle Image Velocimetry (PIV) with TiO2 seeding particles and (ii) CH* chemiluminescence was used to measure the velocity fields and reaction zones of the swirl flames at 5 Hz, respectively. Velocity fields and the jet spreading rates measured at the isothermal and reactive conditions revealed that the presence of a flame significantly altered the flow field in the radial direction due to the gas expansion. Important observations from the flame measurements were: the height and maximum width of the recirculation bubbles normalized by the hydraulic diameter, and the jet spreading angles for the flames for the three exit area cases were: (a) 4.52, 1.95, 34◦, (b) 6.78, 2.37, 26◦, and (c) 8.73, 2.32, 22◦. The lean blowout (LBO) was also measured, and the respective equivalence ratios were: 0.80, 0.92, and 0.82. LBO was relatively narrow for the 157 mm2 case. For this case, PIV measurements showed that Turbulent Kinetic Energy and turbulent intensity were relatively high compared to the other two cases, resulting in higher stretch rates and narrower LBO.

Keywords: Chemiluminescence, jet spreading rate, lean blow out, swirl flow.

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Authors: Muhammad Yamin Younis, Muhammad Amjad Sohail, Tawfiqur Rahman, Zaka Muhammad, Saifur Rahman Bakaul

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The performance of Advection Upstream Splitting Method AUSM schemes are evaluated against experimental flow fields at different Mach numbers and results are compared with experimental data of subsonic, supersonic and hypersonic flow fields. The turbulent model used here is SST model by Menter. The numerical predictions include lift coefficient, drag coefficient and pitching moment coefficient at different mach numbers and angle of attacks. This work describes a computational study undertaken to compute the Aerodynamic characteristics of different air vehicles configurations using a structured Navier-Stokes computational technique. The CFD code bases on the idea of upwind scheme for the convective (convective-moving) fluxes. CFD results for GLC305 airfoil and cone cylinder tail fined missile calculated on above mentioned turbulence model are compared with the available data. Wide ranges of Mach number from subsonic to hypersonic speeds are simulated and results are compared. When the computation is done by using viscous turbulence model the above mentioned coefficients have a very good agreement with the experimental values. AUSM scheme is very efficient in the regions of very high pressure gradients like shock waves and discontinuities. The AUSM versions simulate the all types of flows from lower subsonic to hypersonic flow without oscillations.

Keywords: Subsonic, supersonic, Hypersonic, AUSM+, Drag Coefficient, lift Coefficient, Pitching moment coefficient, pressure Coefficient, turbulent flow.

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Authors: Rozhgar A. Khailany, Mehri Igci, Emine Bayraktar, Sakip Erturhan, Metin Karakok, Ahmet Arslan

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Kidney cancer is the most lethal urological cancer accounting for 3% of adult malignancies. VHL, a tumor-suppressor gene, is best known to be associated with renal cell carcinoma (RCC). The VHL functions as negative regulator of hypoxia inducible factors. Recent sequencing efforts have identified several novel frequent mutations of histone modifying and chromatin remodeling genes in ccRCC (clear cell RCC) including PBRM1 and SETD2. The PBRM1 gene encodes the BAF180 protein, which involved in transcriptional activation and repression of selected genes. SETD2 encodes a histone methyltransferase, which may play a role in suppressing tumor development. In this study, RNAs of 30 paired tumor and normal samples that were grouped according to the types of kidney cancer and clinical characteristics of patients, including gender and average age were examined by RT-PCR, SSCP and sequencing techniques. VHL, PBRM1 and SETD2 expressions were relatively down-regulated. However, statistically no significance was found (Wilcoxon signed rank test, p>0.05). Interestingly, no mutation was observed on the contrary of previous studies. Understanding the molecular mechanisms involved in the pathogenesis of RCC has aided the development of molecular-targeted drugs for kidney cancer. Further analysis is required to identify the responsible genes rather than VHL, PBRM1 and SETD2 in kidney cancer.

Keywords: Kidney cancer, molecular biomarker, expression analysis, mutation screening.

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Authors: Meenakshi Goyal, Rashmi Dhawan

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Adsorption of CS2 vapors has been studied on different types of activated carbons obtained from different source raw materials. The activated carbons have different surface areas and are associated with varying amounts of the carbon-oxygen surface groups. The adsorption of CS2 vapors is not directly related to surface area, but is considerably influenced by the presence of carbonoxygen surface groups. The adsorption decreases on increasing the amount of carbon-oxygen surface groups on oxidation and increases when these surface groups are eliminated on degassing. The adsorption is maximum in case of the 950°-degassed carbon sample which is almost completely free of any associated oxygen. The kinetic data as analysed by Empirical diffusion model and Linear driving force mass transfer model indicate that the adsorption does not involve Fickian diffusion but may be considered as a pseudo first order mass transfer process. The activation energy of adsorption and isosteric enthalpies of adsorption indicate that the adsorption does not involve interaction between CS2 and carbon-oxygen surface groups, but hydrophobic interactions between CS2 and C-C atoms in the carbon lattice.

Keywords: Adsorption, surface groups, adsorption kinetics, isosteric enthalpy of adsorption.

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Authors: Perumal Kumar, Rajamohan Ganesan

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Addition of milli or micro sized particles to the heat transfer fluid is one of the many techniques employed for improving heat transfer rate. Though this looks simple, this method has practical problems such as high pressure loss, clogging and erosion of the material of construction. These problems can be overcome by using nanofluids, which is a dispersion of nanosized particles in a base fluid. Nanoparticles increase the thermal conductivity of the base fluid manifold which in turn increases the heat transfer rate. Nanoparticles also increase the viscosity of the basefluid resulting in higher pressure drop for the nanofluid compared to the base fluid. So it is imperative that the Reynolds number (Re) and the volume fraction have to be optimum for better thermal hydraulic effectiveness. In this work, the heat transfer enhancement using aluminium oxide nanofluid using low and high volume fraction nanofluids in turbulent pipe flow with constant wall temperature has been studied by computational fluid dynamic modeling of the nanofluid flow adopting the single phase approach. Nanofluid, up till a volume fraction of 1% is found to be an effective heat transfer enhancement technique. The Nusselt number (Nu) and friction factor predictions for the low volume fractions (i.e. 0.02%, 0.1 and 0.5%) agree very well with the experimental values of Sundar and Sharma (2010). While, predictions for the high volume fraction nanofluids (i.e. 1%, 4% and 6%) are found to have reasonable agreement with both experimental and numerical results available in the literature. So the computationally inexpensive single phase approach can be used for heat transfer and pressure drop prediction of new nanofluids.

Keywords: Heat transfer intensification, nanofluid, CFD, friction factor

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Authors: M. B. Limooei, Hadi Ebrahimifar, Sh. Hosseini

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Protective coatings that resist oxide scale growth and decrease chromium evaporation are necessary to make stainless steel interconnect materials for long-term durable operation of solid oxide fuel cells (SOFCs). In this study a layer of cobalt was electroplated on the surface of AISI 441 ferritic stainless steel which is used in solid oxide fuel cells for interconnect applications. The oxidation behavior of coated substrates was studied as a function of time at operating conditions of SOFCs. Cyclic oxidation has been also tested at 800ºC for 100 cycles. Cobalt coating during isothermal oxidation caused to the oxide growth resistance by limiting the outward diffusion of Cr cation and the inward diffusion of oxygen anion. Results of cyclic oxidation exhibited that coated substrates demonstrate an excellent resistance against the spallation and cracking.

Keywords: Oxidation resistance, full cell, Cobalt coating, ferritic stainless steel.

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Authors: R. Manaffar, R. Maleki, S. Zare, N. Agh, S. Soltanian, B. Sehatnia, P. Sorgeloos, P. Bossier, G. Van Stappen

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Artemia is one of the most conspicuous invertebrates associated with aquaculture. It can be considered as a model organism, offering numerous advantages for comprehensive and multidisciplinary studies using morphologic or molecular methods. Since DNA extraction is an important step of any molecular experiment, a new and a rapid method of DNA extraction from adult Artemia was described in this study. Besides, the efficiency of this technique was compared with two widely used alternative techniques, namely Chelex® 100 resin and SDS-chloroform methods. Data analysis revealed that the new method is the easiest and the most cost effective method among the other methods which allows a quick and efficient extraction of DNA from the adult animal.

Keywords: APD, Artemia, DNA extraction, Molecularexperiments

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Authors: Siyamak Ziyaei, Siti Khalijah Mazlan, Petros Lappas

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Compressed natural gas (CNG) is primarily composed of methane (CH4), and has a lower carbon to hydrogen ratio than other hydrocarbon fuels such as gasoline (C8H18) and diesel (C12H23). Consequently, it has the potential to reduce CO2 emissions compared to conventional fuels. Although Natural Gas (NG) has environmental advantages compared to other hydrocarbon fuels, its main component, CH4, burns at a slower rate compared to the conventional fuels. A higher pressure and leaner cylinder environment will unravel the slow burn characteristic of CH4. Lean combustion and high compression ratios are well-known methods for increasing the efficiency of internal combustion engines. In order to achieve successful a CNG lean combustion in Spark Ignition (SI) engines, a strong ignition system is essential to avoid engine misfires, especially in ultra-lean conditions. Turbulent Jet Ignition (TJI) is an ignition system that employs a pre-combustion chamber to ignite the lean fuel mixture in the main combustion chamber using a fraction of the total fuel per cycle. TJI enables ultra-lean combustion by providing distributed ignition sites through orifices. The fast burn rate provided by TJI enables the ordinary SI engine to be comparable to other combustion systems such as Homogeneous Charge Compression Ignition (HCCI) or Controlled Auto-Ignition (CAI) in terms of thermal efficiency, through the increased levels of dilution without the need of sophisticated control systems. Due to the physical geometry of TJI, which contains small orifices that connect the pre-chamber to the main chamber, providing the right mixture of fuel and air has been identified as a key challenge due to the insufficient amount of air that is pushed into the pre-chamber during each compression stroke. There is also the problem of scavenging which contributed to the factors that reduces the TJI performance. Combustion residual gases such as CO2, CO and NOx from the previous combustion cycle dilute the pre-chamber fuel-air mixture preventing rapid combustion in the pre-chamber. An air-controlled active TJI is presented in this paper in order to address these issues. By supplying air into the pre-chamber at a sufficient pressure, residual gases are exhausted, and the air-fuel ratio is controlled within the pre-chamber, thereby improving the quality of the combustion. An investigation of the 3D combustion characteristics of a CNG-fueled SI engine using a direct injection fuelling strategy employing an air channel in the prechamber is presented in this paper. Experiments and simulations were performed at the Worldwide Mapping Point (WWMP) at 1500 revolutions per minute (rpm), 3.3 bar Indicated Mean Effective Pressure (IMEP), using only conventional spark plugs as a baseline. With a validated baseline engine simulation, the settings were set for all simulation scenarios at λ=1. Following that, the pre-chambers with and without an auxiliary fuel supply were simulated. In the study of (DI-CNG) SI engine, active TJI was observed to perform better than passive TJI and conventional  spark plug ignition. In conclusion, the active pre-chamber with an air channel demonstrated an improved thermal efficiency (ηth) over other counterparts and conventional spark ignition systems.

Keywords: Turbulent Jet Ignition, Active Air Control Turbulent Jet Ignition, Pre-chamber ignition system, Active and Passive Pre-chamber, thermal efficiency, methane combustion, internal combustion engine combustion emissions.

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Authors: Kyoko Tominaga

Abstract:

Non-Government Organizations (NGOs), Non-Profit Organizations (NPOs), Social Enterprises and other actors play an important role in political decisions in governments at the international levels. Especially, such organizations’ and activists’ network in civil society is quite important to effect to the global politics. To solve the complex social problems in global era, diverse actors should corporate each other. Moreover, network of protesters is also contributes to diffuse tactics, information and other resources of social movements.

Based on the findings from the study of International Trade Fairs (ITFs), the author analyzes the network of activists in anti-globalism movement. This research focuses the transition of 54 activists’ whole network in the “protest event” against 2008 G8 summit in Japan. Their network is examined at the three periods: Before protest event phase, during protest event phase and after event phase. A mixed method is used in this study: the author shows the hypothesis from social network analysis and evaluates that with interview data analysis. This analysis gives the two results. Firstly, the more protesters participate to the various events during the protest event, the more they build the network. After that, active protesters keep their network as well. From interview data, we can understand that the active protesters can build their network and diffuse the information because they communicate with other participants and understand that diverse issues are related. This paper comes to same conclusion with previous researches: protest events activate the network among the political activists. However, some participants succeed to build their network, others do not. “Networked” activists are participated in the various events for short period of time and encourage the diffusion of information and tactics of social movements.

Keywords: Social Movement, Global Justice Movement, Tactics, Diffusion.

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Authors: Wajid A. Chishty, Stephen D. Lepera, Uri Vandsburger

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Thermoacoustic instabilities in combustors have remained a topic of investigation for over a few decades due to the challenges it posses to the operation of low emission gas turbines. For combustors burning liquid fuel, understanding the cause-andeffect relationship between spray combustion dynamics and thermoacoustic oscillations is imperative for the successful development of any control methodology for its mitigation. The paper presents some very unique operating characteristics of a kerosene-fueled diffusion type combustor undergoing limit-cycle oscillations. Combustor stability limits were mapped using three different-sized injectors. The results show that combustor instability depends on the characteristics of the fuel spray. A simple analytic analysis is also reported in support of a plausible explanation for the unique combustor behavior. The study indicates that high amplitude acoustic pressure in the combustor may cause secondary breakdown of fuel droplets resulting in premixed pre-vaporized type burning of the diffusion type combustor.

Keywords: Secondary droplet breakup, Spray dynamics, Taylor Analogy Breakup Model, Thermoacoustic instabilities.

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Authors: Shagufta Tabassum

Abstract:

The study of dielectric properties in a binary mixture of liquids is very useful to understand the liquid structure, molecular interaction, dynamics, and kinematics of the mixture. Time-domain reflectometry (TDR) is a powerful tool for studying the cooperation and molecular dynamics of the H-bonded system. Here we discuss the basic calibration and normalization procedure for TDR measurements. Our aim is to explain different types of error occur during TDR measurements and how to minimize it.

Keywords: time domain reflectometry measurement technique, cable and connector loss, oscilloscope loss, normalization technique

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Authors: A. Aljohani, M. Orif

Abstract:

The concentration of polycyclic aromatic hydrocarbons (PAH) in clams (A. glabrata) was examined in samples collected from Alseef Beach, 30 km south of Jeddah city. Gas chromatography-mass spectrometry (GC-MS) was used to analyze the 14 PAHs. The concentration of total PAHs was found to range from 11.521 to 40.149 ng/gdw with a mean concentration of 21.857 ng/gdw, which is lower compared to similar studies. The lower molecular weight PAHs with three rings comprised 18.14% of the total PAH concentrations in the clams, while the high molecular weight PAHs with four rings, five rings, and six rings account for 81.86%. Diagnostic ratios for PAH source distinction suggested pyrogenic or anthropogenic sources.

Keywords: Bivalves, biomonitoring, hydrocarbons, PAHs.

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Authors: Sérgio F. Sousa, Nuno M. F. S. A. Cerqueira, Marta A. S. Perez, Irina S. Moreira, António J. M.Ribeiro, Ana R. A. P. Neves, Maria J. Ramos, Pedro A. Fernandes

Abstract:

In this work we report the recent progresses that have been achieved by our group in the last half decade on the field of computational proteomics. Specifically, we discuss the application of Molecular Dynamics Simulations and Electronic Structure Calculations in drug design, in the clarification of the structural and dynamic properties of proteins and enzymes and in the understanding of the catalytic and inhibition mechanism of cancer-related enzymes. A set of examples illustrate the concepts and help to introduce the reader into this important and fast moving field.

Keywords: Enzyme, Molecular Dynamics, Protein, Quantum Mechanics.

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Authors: Antonio Carlos Marques Alvim, Fernando Carvalho da Silva, Aquilino Senra Martinez

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For a quick and accurate calculation of spatial neutron distribution in nuclear power reactors 3D nodal codes are usually used aiming at solving the neutron diffusion equation for a given reactor core geometry and material composition. These codes use a second order polynomial to represent the transverse leakage term. In this work, a nodal method based on the well known nodal expansion method (NEM), developed at COPPE, making use of this polynomial expansion was modified to treat the transverse leakage term for the external surfaces of peripheral reflector nodes. The proposed method was implemented into a computational system which, besides solving the diffusion equation, also solves the burnup equations governing the gradual changes in material compositions of the core due to fuel depletion. Results confirm the effectiveness of this modified treatment of peripheral nodes for practical purposes in PWR reactors.

Keywords: Transverse leakage, nodal expansion method, power density, PWR reactors

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Authors: C.K. Hindumathy

Abstract:

Alcohol and water extracts of Cymbopogon citratus was investigated for anti-bacterial properties and phytochemical constituents. The extract was screened against four gram-negative bacteria Escherichia coli, Klebsiella pneumoniae, Pseudomonas aeruginosa, Proteus vulgaris) and two grampositive bacteria Bacillus subtilis and Staphylococcus aureus at four different concentrations (1:1, 1:5, 1:10 and 1:20) using disc diffusion method. The antibacterial examination was by disc diffusion techniques, while the photochemical constituents were investigated using standard chemical methods. Results showed that the extracts inhibited the growth of standard and local strains of the organisms used. The treatments were significantly different (P = 0.05). The minimum inhibitory concentration of the extracts against the tested microorganisms ranged between 150mg/ml and 50mg/ml. The alcohol extracts were found to be generally more effective than the water extract. The photochemical analysis revealed the presence of alkaloids and phenol but absence of cardiac and cyanogenic glycosides. The presence of alkaloid and phenols were inferred as being responsible for the anti-bacterial properties of the extracts.

Keywords: Cymbopogon citratus; gram negative and grampositive

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Authors: S. Xiao, M. B. Shuai, M. F. Chu

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The hydrolysis kinetics of polycrystalline lithium hydride (LiH) in argon at various low humidities was measured by gravimetry and Raman spectroscopy with ambient water concentration ranging from 200 to 1200 ppm. The results showed that LiH hydrolysis curve revealed a paralinear shape, which was attributed to two different reaction stages that forming different products as explained by the 'Layer Diffusion Control' model. Based on the model, a novel two-stage rate equation for LiH hydrolysis reactions was developed and used to fit the experimental data for determination of Li2O steady thickness Hs and the ultimate hydrolysis rate vs. The fitted data presented a rise of Hs as ambient water concentration cw increased. However, in spite of the negative effect imposed by Hs increasing, the upward trend of vs remained, which implied that water concentration, rather than Li2O thickness, played a predominant role in LiH hydrolysis kinetics. In addition, the proportional relationship between vsHs and cw predicted by rate equation and confirmed by gravimetric data validated the model in such conditions.

Keywords: Hydrolysis kinetics, ‘Layer Diffusion Control’ model, Lithium hydride

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Authors: Felix Brito

Abstract:

With the growth of online learning, several higher education institutions have attempted to incorporate technology in their curriculum. Successful technology implementation projects really on technology infrastructure and on the acceptance of education professionals towards innovation. This research study is aimed at illustrating the relevance of the human component in technology implementation projects in higher education by describing the Learning Management System implementation project executed by instructional designers working for a higher education institution in the southeast region of the United States. An analysis of the Transformative Leadership Theory, the Technology Acceptance Model, and the Diffusion of Innovation Process provide the support for a solid understanding of this issue and address recommendations for future technology implementation projects in higher education institutions.

Keywords: Learning management systems, transformative leadership theory, technology acceptance model, diffusion of innovation process, leadership, instructional design, online learning.

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Authors: J. Geiser, R. Röhle

Abstract:

In this paper we present discretization and decomposition methods for a multi-component transport model of a chemical vapor deposition (CVD) process. CVD processes are used to manufacture deposition layers or bulk materials. In our transport model we simulate the deposition of thin layers. The microscopic model is based on the heavy particles, which are derived by approximately solving a linearized multicomponent Boltzmann equation. For the drift-process of the particles we propose diffusionreaction equations as well as for the effects of heat conduction. We concentrate on solving the diffusion-reaction equation with analytical and numerical methods. For the chemical processes, modelled with reaction equations, we propose decomposition methods and decouple the multi-component models to simpler systems of differential equations. In the numerical experiments we present the computational results of our proposed models.

Keywords: Chemical reactions, chemical vapor deposition, convection-diffusion-reaction equations, decomposition methods, multi-component transport.

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Authors: R. Haddad, K. Morris, V. Buchanan-Wollaston

Abstract:

Biochemical and molecular analysis of some antioxidant enzyme genes revealed different level of gene expression on oilseed (Brassica napus). For molecular and biochemical analysis, leaf tissues were harvested from plants at eight different developmental stages, from young to senescence. The levels of total protein and chlorophyll were increased during maturity stages of plant, while these were decreased during the last stages of plant growth. Structural analysis (nucleotide and deduced amino acid sequence, and phylogenic tree) of a complementary DNA revealed a high level of similarity for a family of Catalase genes. The expression of the gene encoded by different Catalase isoforms was assessed during different plant growth phase. No significant difference between samples was observed, when Catalase activity was statistically analyzed at different developmental stages. EST analysis exhibited different transcripts levels for a number of other relevant antioxidant genes (different isoforms of SOD and glutathione). The high level of transcription of these genes at senescence stages was indicated that these genes are senescenceinduced genes.

Keywords: Biochemical analysis, Oilseed, Expression pattern, Growth phases

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Authors: S. M. Rifat, André L. Marchildon, Mark F. Tachie

Abstract:

Experiments were performed to investigate the effects of roughness on the reattachment and redevelopment regions over a 12 mm forward facing step (FFS) in an open channel flow. The experiments were performed over an upstream smooth wall and a smooth FFS, an upstream wall coated with sandpaper 36 grit and a smooth FFS and an upstream rough wall produced from sandpaper 36 grit and a FFS coated with sandpaper 36 grit. To investigate only the wall roughness effects, Reynolds number, Froude number, aspect ratio and blockage ratio were kept constant. Upstream profiles showed reduced streamwise mean velocities close to the rough wall compared to the smooth wall, but the turbulence level was increased by upstream wall roughness. The reattachment length for the smooth-smooth wall experiment was 1.78h; however, when it is replaced with rough-smooth wall the reattachment length decreased to 1.53h. It was observed that the upstream roughness increased the physical size of contours of maximum turbulence level; however, the downstream roughness decreased both the size and magnitude of contours in the vicinity of the leading edge of the step. Quadrant analysis was performed to investigate the dominant Reynolds shear stress contribution in the recirculation region. The Reynolds shear stress and turbulent kinetic energy profiles after the reattachment showed slower recovery compared to the streamwise mean velocity, however all the profiles fairly collapse on their corresponding upstream profiles at x/h = 60. It was concluded that to obtain a complete collapse several more streamwise distances would be required.

Keywords: Forward facing step, open channel, separated and reattached turbulent flows, wall roughness.

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