Search results for: turbulent and molecular diffusion

Authors: Mykola S. Shestavin

Abstract:

A strategy for the creation of a Virtual Interactive Platform (or Networking Platform) to combine the four web-baseness of expert systems on the transfer and diffusion of low-carbon technologies. It used the concept of “Open Innovation” and “Triple Helix” with regard to theories of “Green Growth” and “Carbon Footprint”. Interpreters expert systems operate on the basis of models of the “Predator-Prey” for the process of transfer and diffusion of technologies, taking into account the features caused by the need to mitigate the effects of climate change.

Keywords: Climate Change, Expert Systems, Low-Carbon Technology, Open Innovation, Virtual Interactive Platform.

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Authors: Zhanli Zhang, Wei Chen, Xin Jiang, Lili Ma, Shaoting Tang, Zhiming Zheng

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A new class of percolation model in complex networks, in which nodes are characterized by hidden variables reflecting the properties of nodes and the occupied probability of each link is determined by the hidden variables of the end nodes, is studied in this paper. By the mean field theory, the analytical expressions for the phase of percolation transition is deduced. It is determined by the distribution of the hidden variables for the nodes and the occupied probability between pairs of them. Moreover, the analytical expressions obtained are checked by means of numerical simulations on a particular model. Besides, the general model can be applied to describe and control practical diffusion models, such as disease diffusion model, scientists cooperation networks, and so on.

Keywords: complex networks, percolation transition, hidden variable, occupied probability.

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Authors: Nilar Win Kyaw

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In cryptography, confusion and diffusion are very important to get confidentiality and privacy of message in block ciphers and stream ciphers. There are two types of network to provide confusion and diffusion properties of message in block ciphers. They are Substitution- Permutation network (S-P network), and Feistel network. NLFS (Non-Linear feedback stream cipher) is a fast and secure stream cipher for software application. NLFS have two modes basic mode that is synchronous mode and self synchronous mode. Real random numbers are non-deterministic. R-box (random box) based on the dynamic properties and it performs the stochastic transformation of data that can be used effectively meet the challenges of information is protected from international destructive impacts. In this paper, a new implementation of stochastic transformation will be proposed.

Keywords: S-P network, Feistel network, R-block, stochastic transformation

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Authors: Saad S. Alrwashdeh, Henning Markötter, Handri Ammari, Jan Haußmann, Tobias Arlt, Joachim Scholta, Ingo Manke

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In this investigation, synchrotron X-ray imaging is used to study water transport inside polymer electrolyte membrane fuel cells. Two measurement techniques are used, namely in-situ radiography and quasi-in-situ tomography combining together in order to reveal the relationship between the structures of the microporous layers (MPLs) and the gas diffusion layers (GDLs), the operation temperature and the water flow. The developed cell is equipped with a thick GDL and a high back pressure MPL. It is found that these modifications strongly influence the overall water transport in the whole adjacent GDM.

Keywords: Polymer electrolyte membrane fuel cell, microporous layer, water transport, radiography, tomography.

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Authors: M. Rahimnejad, B. Vahidi, B. Ebrahimi Hoseinzadeh, F. Yazdian, P. Motamed Fath, R. Jamjah

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In this study, we developed and simulated nano-drug delivery systems efficacy in compare to free drug prescription. Computational models can be utilized to accelerate experimental steps and control the experiments high cost. Molecular dynamics simulation (MDS), in particular NAMD was utilized to better understand the anti-cancer drug interaction with cell membrane model. Paclitaxel (PTX) and dipalmitoylphosphatidylcholine (DPPC) were selected for the drug molecule and as a natural phospholipid nanocarrier, respectively. This work focused on two important interaction parameters between molecules in terms of center of mass (COM) and van der Waals interaction energy. Furthermore, we compared the simulation results of the PTX interaction with the cell membrane and the interaction of DPPC as a nanocarrier loaded by the drug with the cell membrane. The molecular dynamic analysis resulted in low energy between the nanocarrier and the cell membrane as well as significant decrease of COM amount in the nanocarrier and the cell membrane system during the interaction. Thus, the drug vehicle showed notably better interaction with the cell membrane in compared to free drug interaction with the cell membrane.

Keywords: Anti-cancer drug, center of Mass, interaction energy, molecular dynamics simulation, nanocarrier.

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Authors: Anuruddha Jayasuriya, Thanakorn Pheeraphan

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In this paper, a review of different mathematical models which can be used as prediction tools to assess the time to crack reinforced concrete (RC) due to corrosion is investigated. This investigation leads to an experimental study to validate a selected prediction model. Most of these mathematical models depend upon the mechanical behaviors, chemical behaviors, electrochemical behaviors or geometric aspects of the RC members during a corrosion process. The experimental program is designed to verify the accuracy of a well-selected mathematical model from a rigorous literature study. Fundamentally, the experimental program exemplifies both one-dimensional chloride diffusion using RC squared slab elements of 500 mm by 500 mm and two-dimensional chloride diffusion using RC squared column elements of 225 mm by 225 mm by 500 mm. Each set consists of three water-to-cement ratios (w/c); 0.4, 0.5, 0.6 and two cover depths; 25 mm and 50 mm. 12 mm bars are used for column elements and 16 mm bars are used for slab elements. All the samples are subjected to accelerated chloride corrosion in a chloride bath of 5% (w/w) sodium chloride (NaCl) solution. Based on a pre-screening of different models, it is clear that the well-selected mathematical model had included mechanical properties, chemical and electrochemical properties, nature of corrosion whether it is accelerated or natural, and the amount of porous area that rust products can accommodate before exerting expansive pressure on the surrounding concrete. The experimental results have shown that the selected model for both one-dimensional and two-dimensional chloride diffusion had ±20% and ±10% respective accuracies compared to the experimental output. The half-cell potential readings are also used to see the corrosion probability, and experimental results have shown that the mass loss is proportional to the negative half-cell potential readings that are obtained. Additionally, a statistical analysis is carried out in order to determine the most influential factor that affects the time to corrode the reinforcement in the concrete due to chloride diffusion. The factors considered for this analysis are w/c, bar diameter, and cover depth. The analysis is accomplished by using Minitab statistical software, and it showed that cover depth is the significant effect on the time to crack the concrete from chloride induced corrosion than other factors considered. Thus, the time predictions can be illustrated through the selected mathematical model as it covers a wide range of factors affecting the corrosion process, and it can be used to predetermine the durability concern of RC structures that are vulnerable to chloride exposure. And eventually, it is further concluded that cover thickness plays a vital role in durability in terms of chloride diffusion.

Keywords: Accelerated corrosion, chloride diffusion, corrosion cracks, passivation layer, reinforcement corrosion.

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Authors: M. Nabeel Rashin, J. Hemalatha

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Novel Coconut oil nanofluids of various concentrations have been prepared through ultrasonically assisted sol-gel method. The structural and morphological properties of the copper oxide nanoparticle have been analyzed with respectively and it revealed the monoclinic end-centered structure of crystallite and shuttle like flake morphology of agglomerates. Ultrasonic studies have been made for the nanofluids at different temperatures. The molecular interactions responsible for the changes in acoustical parameter with respect to concentration and temperature are discussed.

Keywords: Cutting Fluid, Molecular Interaction, Nanofluids, Ultrasonic

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Authors: Minky Son, Chanin Park, Ayoung Baek, Shalini John, Keun Woo Lee

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3-hydroxy-3-methylglutaryl coenzyme A reductase (HMGR) catalyzes the conversion of HMG-CoA to mevalonate using NADPH and the enzyme is involved in rate-controlling step of mevalonate. Inhibition of HMGR is considered as effective way to lower cholesterol levels so it is drug target to treat hypercholesterolemia, major risk factor of cardiovascular disease. To discover novel HMGR inhibitor, we performed structure-based pharmacophore modeling combined with molecular dynamics (MD) simulation. Four HMGR inhibitors were used for MD simulation and representative structure of each simulation were selected by clustering analysis. Four structure-based pharmacophore models were generated using the representative structure. The generated models were validated used in virtual screening to find novel scaffolds for inhibiting HMGR. The screened compounds were filtered by applying drug-like properties and used in molecular docking. Finally, four hit compounds were obtained and these complexes were refined using energy minimization. These compounds might be potential leads to design novel HMGR inhibitor.

Keywords: Anti-hypercholesterolemia drug, HMGR inhibitor, Molecular dynamics simulation, Structure-based pharmacophore modeling.

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Authors: Zhipeng Feng, Huanhuan Qi, Pingchuan Shen, Fenggang Zang, Yixiong Zhang

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Numerical simulations of vortex-induced vibration of a three-dimensional flexible tube under uniform turbulent flow are calculated when Reynolds number is 1.35×10⁴. In order to achieve the vortex-induced vibration, the three-dimensional unsteady, viscous, incompressible Navier-Stokes equation and LES turbulence model are solved with the finite volume approach, the tube is discretized according to the finite element theory, and its dynamic equilibrium equations are solved by the Newmark method. The fluid-tube interaction is realized by utilizing the diffusion-based smooth dynamic mesh method. Considering the vortex-induced vibration system, the variety trends of lift coefficient, drag coefficient, displacement, vertex shedding frequency, phase difference angle of tube are analyzed under different frequency ratios. The nonlinear phenomena of locked-in, phase-switch are captured successfully. Meanwhile, the limit cycle and bifurcation of lift coefficient and displacement are analyzed by using trajectory, phase portrait, and Poincaré sections. The results reveal that: when drag coefficient reaches its minimum value, the transverse amplitude reaches its maximum, and the “lock-in” begins simultaneously. In the range of lock-in, amplitude decreases gradually with increasing of frequency ratio. When lift coefficient reaches its minimum value, the phase difference undergoes a suddenly change from the “out-of-phase” to the “in-phase” mode.

Keywords: Vortex induced vibration, limit cycle, CFD, FEM.

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Authors: Debabrata Pradhan, Dong J. Kim, Jong G. Ahn, Seoung W. Lee

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Spent petroleum catalyst from Korean petrochemical industry contains trace amount of metals such as Ni, V and Mo. Therefore an attempt was made to recover those trace metal using bioleaching process. Different leaching parameters such as Fe(II) concentration, pulp density, pH, temperature and particle size of spent catalyst particle were studied to evaluate their effects on the leaching efficiency. All the three metal ions like Ni, V and Mo followed dual kinetics, i.e., initial faster followed by slower rate. The percentage of leaching efficiency of Ni and V were higher than Mo. The leaching process followed a diffusion controlled model and the product layer was observed to be impervious due to formation of ammonium jarosite (NH4)Fe3(SO4)2(OH)6. In addition, the lower leaching efficiency of Mo was observed due to a hydrophobic coating of elemental sulfur over Mo matrix in the spent catalyst.

Keywords: Bioleaching, diffusion control, shrinking core, spentpetroleum catalyst.

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Authors: Vijay Singh, Chandan Das

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Synthetic juice clarification was done through spiral wound ultrafiltration (UF) membrane module. Synthetic juice was clarified at two different operating conditions, such as, with and without permeates recycle at turbulent flow regime. The performance of spiral wound ultrafiltration membrane was analyzed during clarification of synthetic juice. Synthetic juice was the mixture of deionized water, sucrose and pectin molecule. The operating conditions are: feed flowrate of 10 lpm, pressure drop of 413.7 kPa and Reynolds no of 5000. Permeate sample was analyzed in terms of volume reduction factor (VRF), viscosity (Pa.s), ⁰Brix, TDS (mg/l), electrical conductivity (μS) and turbidity (NTU). It was observe that the permeate flux declined with operating time for both conditions of with and without permeate recycle due to increase of concentration polarization and increase of gel layer on membrane surface. For without permeate recycle, the membrane fouling rate was faster compared to with permeate recycle. For without permeate recycle, the VRF rose up to 5 and for with recycle permeate the VRF is 1.9. The VRF is higher due to adsorption of solute (pectin) molecule on membrane surface and resulting permeateflux declined with VRF. With permeate recycle, quality was within acceptable limit. Fouled membrane was cleaned by applying different processes (e.g., deionized water, SDS and EDTA solution). Membrane cleaning was analyzed in terms of permeability recovery.

Keywords: Synthetic juice, Spiral wound, ultrafiltration, Reynolds No, Volume reduction factor.

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Authors: Dong Xie, Jun Zhao, Yiming Weng

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The objective of this study was to synthesize and characterize the poly(alkenoic acid)s with different molecular structures, use these polymers to formulate a dental cement restorative, and study the effect of molecular structures on reaction kinetics, viscosity, and mechanical strengths of the formed polymers and cement restoratives. In this study, poly(alkenoic acid)s with different molecular structures were synthesized. The purified polymers were formulated with commercial Fuji II LC glass fillers to form the experimental cement restoratives. The reaction kinetics was studied via 1HNMR spectroscopy. The formed restoratives were evaluated using compressive strength, diametral tensile strength, flexural strength, hardness and wear-resistance tests. Specimens were conditioned in distilled water at 37oC for 24 h prior to testing. Fuji II LC restorative was used as control. The results show that the higher the arm number and initiator concentration, the faster the reaction was. It was also found that the higher the arm number and branching that the polymer had, the lower the viscosity of the polymer in water and the lower the mechanical strengths of the formed restorative. The experimental restoratives were 31-53% in compressive strength, 37- 55% in compressive modulus, 80-126% in diametral tensile strength, 76-94% in flexural strength, 4-21% in fracture toughness and 53-96% in hardness higher than Fuji II LC. For wear test, the experimental restoratives were only 5.4-13% of abrasive and 6.4-12% of attritional wear depths of Fuji II LC in each wear cycle. The aging study also showed that all the experimental restoratives increased their strength continuously during 30 days, unlike Fuji II LC. It is concluded that polymer molecular structures have significant and positive impact on mechanical properties of dental cement restoratives.

Keywords: Poly(alkenoic acid)s, molecular structures, dental cement, mechanical strength.

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Authors: Vijay Kumar Kukreja, Ravneet Kaur

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In this paper, one dimensional advection diffusion model is analyzed using finite difference method based on Crank-Nicolson scheme. A practical problem of filter cake washing of chemical engineering is analyzed. The model is converted into dimensionless form. For the grid Ω × ω = [0, 1] × [0, T], the Crank-Nicolson spatial derivative scheme is used in space domain and forward difference scheme is used in time domain. The scheme is found to be unconditionally convergent, stable, first order accurate in time and second order accurate in space domain. For a test problem, numerical results are compared with the analytical ones for different values of parameter.

Keywords: Consistency, Crank-Nicolson scheme, Gerschgorin circle, Lax-Richtmyer theorem, Peclet number, stability.

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Authors: Zeeshan Ahmed, Ajinkya Sarode, Pratik Basarkar, Atul Bhargav, Debjyoti Banerjee

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The use of CO₂ in oil recovery and in CO₂ capture and storage is gaining traction in recent years. These applications involve heat transfer between CO₂ and the base fluid, and hence, there arises a need to improve the thermal conductivity of CO₂ to increase the process efficiency and reduce cost. One way to improve the thermal conductivity is through nanoparticle addition in the base fluid. The nanofluid model in this study consisted of copper (Cu) nanoparticles in varying concentrations with CO₂ as a base fluid. No experimental data are available on thermal conductivity of CO₂ based nanofluid. Molecular dynamics (MD) simulations are an increasingly adopted tool to perform preliminary assessments of nanoparticle (NP) fluid interactions. In this study, the effect of the formation of a nanolayer (or molecular layering) at the gas-solid interface on thermal conductivity is investigated using equilibrium MD simulations by varying NP diameter and keeping the volume fraction (1.413%) of nanofluid constant to check the diameter effect of NP on the nanolayer and thermal conductivity. A dense semi-solid fluid layer was seen to be formed at the NP-gas interface, and the thickness increases with increase in particle diameter, which also moves with the NP Brownian motion. Density distribution has been done to see the effect of nanolayer, and its thickness around the NP. These findings are extremely beneficial, especially to industries employed in oil recovery as increased thermal conductivity of CO₂ will lead to enhanced oil recovery and thermal energy storage.

Keywords: Copper-CO2 nanofluid, molecular interfacial layer, thermal conductivity, molecular dynamic simulation.

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Authors: Muhammad Jamaluddin Thaheem, Alberto De Marco

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The area of Project Risk Management (PRM) has been extensively researched, and the utilization of various tools and techniques for managing risk in several industries has been sufficiently reported. Formal and systematic PRM practices have been made available for the construction industry. Based on such body of knowledge, this paper tries to find out the global picture of PRM practices and approaches with the help of a survey to look into the usage of PRM techniques and diffusion of software tools, their level of maturity, and their usefulness in the construction sector. Results show that, despite existing techniques and tools, their usage is limited: software tools are used only by a minority of respondents and their cost is one of the largest hurdles in adoption. Finally, the paper provides some important guidelines for future research regarding quantitative risk analysis techniques and suggestions for PRM software tools development and improvement.

Keywords: Construction industry, Project risk management, Software tools, Survey study.

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Authors: R. Rajeshkannan, M. Rajasimman, N. Rajamohan

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In this study, the sorption of Malachite green (MG) on Hydrilla verticillata biomass, a submerged aquatic plant, was investigated in a batch system. The effects of operating parameters such as temperature, adsorbent dosage, contact time, adsorbent size, and agitation speed on the sorption of Malachite green were analyzed using response surface methodology (RSM). The proposed quadratic model for central composite design (CCD) fitted very well to the experimental data that it could be used to navigate the design space according to ANOVA results. The optimum sorption conditions were determined as temperature - 43.5oC, adsorbent dosage - 0.26g, contact time - 200min, adsorbent size - 0.205mm (65mesh), and agitation speed - 230rpm. The Langmuir and Freundlich isotherm models were applied to the equilibrium data. The maximum monolayer coverage capacity of Hydrilla verticillata biomass for MG was found to be 91.97 mg/g at an initial pH 8.0 indicating that the optimum sorption initial pH. The external and intra particle diffusion models were also applied to sorption data of Hydrilla verticillata biomass with MG, and it was found that both the external diffusion as well as intra particle diffusion contributes to the actual sorption process. The pseudo-second order kinetic model described the MG sorption process with a good fitting.

Keywords: Response surface methodology, Hydrilla verticillata, malachite green, adsorption, central composite design

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Authors: Masoud Madadelahi, Amir Shamloo, Seyedeh Sara Salehi

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Previously, some materials like solid metals and their alloys have been used as implants in human’s body. In order to amend fixation of these artificial hard human tissues, some porous structures have been introduced. In this way, tissues in vicinity of the porous structure can be attached more easily to the inserted implant. In particular, the porous bone scaffolds are useful since they can deliver important biomolecules like growth factors and proteins. This study focuses on the properties of the degradable porous hard tissues using a three-dimensional numerical Finite Element Method (FEM). The most important studied properties of these structures are diffusivity flux and concentration of different species like glucose, oxygen, and lactate. The process of cells migration into the scaffold is considered as a diffusion process, and related parameters are studied for different values of production/consumption rates.

Keywords: Bone scaffolds, diffusivity, numerical simulation, tissue engineering.

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Authors: S. Nouri

Abstract:

In this study, the Si-aluminide coating was prepared on gamma-TiAl [Ti-45Al-2Nb-2Mn-1B (at. %)] via liquid-phase slurry procedure. The high temperature oxidation resistance of this diffusion coating was evaluated at 1100 °C for 400 hours. The results of the isothermal oxidation showed that the formation of Si-aluminide coating can remarkably improve the high temperature oxidation of bare gamma-TiAl alloy. The identification of oxide scale microstructure showed that the formation of protective Al₂O₃+SiO₂ mixed oxide scale along with a continuous, compact and uniform layer of Ti₅Si₃ beneath the surface oxide scale can act as an oxygen diffusion barrier during the high temperature oxidation. The other possible mechanisms related to the formation of Si-aluminide coating and oxide scales were also discussed.

Keywords: Gamma-TiAl alloy, Si-aluminide coating, slurry procedure, high temperature oxidation.

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Authors: Hee-Chang Lim

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The study aims to understand the surface pressure distribution around the bodies such as the suction pressure in the leading edge on the top and side-face when the aspect ratio of bodies and the wind direction are changed, respectively. We carried out the wind tunnel measurement and numerical simulation around a series of rectangular bodies (40^d×80^w×80^h, 80^d×80^w×80^h, 160^d×80^w×80^h, 80^d×40^w×80^h and 80^d×160^w×80^h in mm³) placed in a deep turbulent boundary layer. Based on a modern numerical platform, the Navier-Stokes equation with the typical 2-equation (k-ε model) and the DES (Detached Eddy Simulation) turbulence model has been calculated, and they are both compared with the measurement data. Regarding the turbulence model, the DES model makes a better prediction comparing with the k-ε model, especially when calculating the separated turbulent flow around a bluff body with sharp edged corner. In order to observe the effect of wind direction on the pressure variation around the cube (e.g., 80^d×80^w×80^h in mm), it rotates at 0º, 10º, 20º, 30º, and 45º, which stands for the salient wind directions in the tunnel. The result shows that the surface pressure variation is highly dependent upon the approaching wind direction, especially on the top and the side-face of the cube. In addition, the transverse width has a substantial effect on the variation of surface pressure around the bodies, while the longitudinal length has little or no influence.

Keywords: Rectangular bodies, wind direction, aspect ratio, surface pressure distribution, wind-tunnel measurement, k-ε model, DES model, CFD.

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Authors: Koo-Yeon Kim, Eun-Hye Kim, Tae-Il Son

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Epidermal Growth Factor (EGF, Mw=6,045) has been reported to have high efficiency of wound repair and anti-wrinkle effect. However, the half-life of EGF in the body is too short to exert the biological activity effectively when applied in free form. Growth Factors can be stabilized by immobilization with carbohydrates from thermal and proteolytic degradation. Low molecular weight chitosan (LMCS) and its derivate prepared by hydrogen peroxide has high solubility. LM6A6DC was successfully prepared as a reactive carbohydrate for the stabilization of EGF by the reactions of LMCS with alkalization, tosylation, azidation and reduction. The structure of LM6A6DC was confirmed by FT-IR, 1H NMR and elementary analysis. For enhancing the stability of free EGF, EGF was attached with LM6A6DC by using water-soluble carbodiimide. EGF-LM6A6DC conjugates did not show any cytotoxicity on the Normal Human Dermal Fibroblast (NHDF) 3T3 proliferation at least under 100 μg/ml. In the result, it was considered that LM6A6DC is suitable to immobilize of growth factor.

Keywords: Epidermal growth factor (EGF), low-molecular-weight chitosan, immobilization.

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Authors: Marco Raciti Castelli, Alberto Castelli, Ernesto Benini

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The construction of a civil structure inside a urban area inevitably modifies the outdoor microclimate at the building site. Wind speed, wind direction, air pollution, driving rain, radiation and daylight are some of the main physical aspects that are subjected to the major changes. The quantitative amount of these modifications depends on the shape, size and orientation of the building and on its interaction with the surrounding environment.The flow field over a flat roof model building has been numerically investigated in order to determine two-dimensional CFD guidelines for the calculation of the turbulent flow over a structure immersed in an atmospheric boundary layer. To this purpose, a complete validation campaign has been performed through a systematic comparison of numerical simulations with wind tunnel experimental data.Several turbulence models and spatial node distributions have been tested for five different vertical positions, respectively from the upstream leading edge to the downstream bottom edge of the analyzed model. Flow field characteristics in the neighborhood of the building model have been numerically investigated, allowing a quantification of the capabilities of the CFD code to predict the flow separation and the extension of the recirculation regions.The proposed calculations have allowed the development of a preliminary procedure to be used as a guidance in selecting the appropriate grid configuration and corresponding turbulence model for the prediction of the flow field over a twodimensional roof architecture dominated by flow separation.

Keywords: CFD, roof, building, wind.

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Authors: Benjamin Anderson-Sackaney, Amr Abdel-Dayem

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This paper presents a comprehensive survey of recent source camera identification (SCI) systems. Then, the performance of various sensor pattern noise (SPN) estimators was experimentally assessed, under common photo response non-uniformity (PRNU) frameworks. The experiments used 1350 natural and 900 flat-field images, captured by 18 individual cameras. 12 different experiments, grouped into three sets, were conducted. The results were analyzed using the receiver operator characteristic (ROC) curves. The experimental results demonstrated that combining the basic SPN estimator with a wavelet-based filtering scheme provides promising results. However, the phase SPN estimator fits better with both patch-based (BM3D) and anisotropic diffusion (AD) filtering schemes.

Keywords: Sensor pattern noise, source camera identification, photo response non-uniformity, anisotropic diffusion, peak to correlation energy ratio.

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Authors: S. Yamini Sudha, Ashok Khanna

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Owing to the stringent environmental legislations, CO2 capture and sequestration is one of the viable solutions to reduce the CO2 emissions from various sources. In this context, Ionic liquids (ILs) are being investigated as suitable absorption media for CO2 capture. Due to their non-evaporative, non-toxic, and non-corrosive nature, these ILs have the potential to replace the existing solvents like aqueous amine solutions for CO2 separation technologies. Thus, the present work aims at studying the important aspects such as the interactions of CO2 molecule with different anions (F-, Br-, Cl-, NO3 -, BF4 -, PF6 -, Tf2N-, and CF3SO3 -) that are commonly used in ILs through molecular modeling. In this, the minimum energy structures have been obtained using Ab initio based calculations at MP2 (Moller-Plesset perturbation) level. Results revealed various degrees of distortion of CO2 molecule (from its linearity) with the anions studied, most likely due to the Lewis acid-base interactions between CO2 and anion. Furthermore, binding energies for the anion-CO2 complexes were also calculated. The implication of anion-CO2 interactions to the solubility of CO2 in ionic liquids is also discussed.

Keywords: CO2, Ionic liquids, capture, molecular modeling, sequestration.

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Authors: Mahdi Asghari

Abstract:

The cavitation phenomenon is the formation and production of micro-bubbles and eventually the bursting of the micro-bubbles inside the liquid fluid, which results in localized high pressure and temperature, causing physical and chemical fluid changes. This pressure and temperature are predicted to be 2000 atmospheres and 5000 °C, respectively. As a result of small bubbles bursting from this process, temperature and pressure increase momentarily and locally, so that the intensity and magnitude of these temperatures and pressures provide the energy needed to break the molecular bonds of heavy compounds such as fuel oil. In this paper, we study the theory of cavitation and the methods of cavitation production by acoustic and hydrodynamic methods and the necessary mechanical equipment and reactors for industrial application of the hydrodynamic cavitation method to break down the molecular bonds of the fuel oil and convert it into useful and economical products.

Keywords: Cavitation, hydrodynamic cavitation, cavitation reactor, fuel oil.

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Authors: M. Shahina, K. Fakruddin, C. M. Subhan, S. Rangappa

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In this work, two mixtures with equal concentrations of 1) 4ꞌ-(6-(4-(pentylamino) methyl)-3-hydroxyphenoxy) hexyloxy) biphenyl-4-carbonitrile+-4-((4-(hexyloxy) benzylidene) amino) phenyl 4-butoxy benzoate and 2) 4ꞌ - (6-(4-(hexylamino) methyl)-3-hydroxyphenoxy) hexyloxy) biphenyl-4-carbonitrile+-4-((4-(octyloxy) benzylidene) amino) phenyl 4-butoxy benzoate, have been prepared. The transition temperature and optical texture are observed by using thermal microscopy. Density and birefringence studies are carried out on the above liquid crystalline mixtures. Using density and refractive indices data, the molecular polarizabilities are evaluated by using well-known Vuks and Neugebauer models. The molecular polarizability is also evaluated theoretically by Lippincott δ function model. The results reveal that the polarizability values are same in both experimental and theoretical methods.

Keywords: Liquid crystals, optical textures, transition temperature, birefringence, polarizability.

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Authors: Azadeh Yazdi, Mohammadreza Nezamirad, Sepideh Amirahmadian, Nasim Sabetpour, Amirmasoud Hamedi

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Cavitation inside diesel injector nozzle is investigated using Reynolds-Stress-Navier stokes equations. Schnerr-Sauer cavitation model is used for modeling cavitation inside diesel injector nozzle. The carrying fluid utilized in the current study is diesel fuel. The flow is verified at the beginning by comparing with the previous experimental data and it was found that K-Epsilon turbulent model could lead to a better accuracy comparing to K-Omega turbulent model. Moreover, mass flow rate obtained numerically is compared with the experimental value and discrepancy was found to be less than 5% - which shows the accuracy of the current results. Finally, a real-size four-hole nozzle is investigated and the flow inside it is visualized based on velocity profile, discharge coefficient and cavitation number. It was found that the mesh density could be reduced significantly by utilizing periodic boundary condition. Velocity contour at the mid nozzle showed that maximum value of velocity occurs at the end of the needle before entering the orifice area. Last but not least, at the same boundary conditions, when different needle heights were utilized, it was found that as needle height increases with an increase in cavitation number, discharge coefficient increases, while the mentioned increases is more tangible at smaller values of needle heights.

Keywords: cavitation, diesel fuel, CFD, real size nozzle, mass flow rate

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Authors: Gleda Kutrolli, Maksi Kutrolli, Etjon Meco

Abstract:

SARS-CoV-2 virus is currently one of the most infectious pathogens for humans. It started in China at the end of 2019 and now it is spread in all over the world. The origin and diffusion of the SARS-CoV-2 epidemic, is analysed based on the discussion of viral phylogeny theory. With the aim of understanding the spread of infection in the affected countries, it is crucial to modelize the spread of the virus and simulate its activity. In this paper, the prediction of coronavirus outbreak is done by using SIR model without vital dynamics, applying different numerical technique solving ordinary differential equations (ODEs). We find out that ABM and MRT methods perform better than other techniques and that the activity of the virus will decrease in April but it never cease (for some time the activity will remain low) and the next cycle will start in the middle July 2020 for Norway and Denmark, and October 2020 for Sweden, and September for Finland.

Keywords: Forecasting, ordinary differential equations, SARS-CoV-2 epidemic, SIR model.

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Authors: Mohamed Elghorab, Vendra C. Madhav Rao, Jennifer X. Wen

Abstract:

Turbulence modelling is still evolving, and efforts are on to improve and develop numerical methods to simulate the real turbulence structures by using the empirical and experimental information. The monotonically integrated large eddy simulation (MILES) is an attractive approach for modelling turbulence in high Re flows, which is based on the solving of the unfiltered flow equations with no explicit sub-grid scale (SGS) model. In the current work, this approach has been used, and the action of the SGS model has been included implicitly by intrinsic nonlinear high-frequency filters built into the convection discretization schemes. The MILES solver is developed using the opensource CFD OpenFOAM libraries. The role of flux limiters schemes namely, Gamma, superBee, van-Albada and van-Leer, is studied in predicting turbulent statistical quantities for a fully developed channel flow with a friction Reynolds number, Re_T = 180, and compared the numerical predictions with the well-established Direct Numerical Simulation (DNS) results for studying the wall generated turbulence. It is inferred from the numerical predictions that Gamma, van-Leer and van-Albada limiters produced more diffusion and overpredicted the velocity profiles, while superBee scheme reproduced velocity profiles and turbulence statistical quantities in good agreement with the reference DNS data in the streamwise direction although it deviated slightly in the spanwise and normal to the wall directions. The simulation results are further discussed in terms of the turbulence intensities and Reynolds stresses averaged in time and space to draw conclusion on the flux limiter schemes performance in OpenFOAM context.

Keywords: Flux limiters, MILES, OpenFOAM, turbulence structures, TVD schemes.

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Authors: M. Petchsangsai, N. Wonglertnirant, T. Rojanarata, P. Opanasopit, T. Ngawhirunpat

Abstract:

The objective of the present study was to evaluate the potential of hollow microneedles for enhancing the transdermal delivery of Bovine Serum Albumin (MW~66,000 Da)-Fluorescein Isothiocyanate (BSA-FITC) conjugate, a hydrophilic large molecular compound. Moreover, the effect of different formulations was evaluated. The series of binary mixtures composed of propylene glycol (PG) and pH 7.4 phosphate buffer solution (PBS) was prepared and used as a medium for BSA-FITC. The results showed that there was no permeation of BSA-FITC solution across the neonatal porcine skin without using hollow microneedles, whereas the cumulative amount of BSA-FITC released at 8 h through the neonatal porcine skin was about 60-70% when using hollow microneedles. Furthermore, the results demonstrated that the higher volume of PG in binary mixtures injected, the lower cumulative amount of BSA-FITC released and release rate of BSA-FITC from skin. These release profiles of BSA-FITC in binary mixtures were expressed by Fick-s law of diffusion. These results suggest the utilization of hollow microneedle to enhance transdermal delivery of protein and provide useful information for designing an effective hollow microneedle system.

Keywords: Hydrophilic macromolecules, Microneedles, Propylene glycol, Transdermal drug delivery

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Authors: Rasaki O. Olanrewaju

Abstract:

The driven processes of Wiener and Lévy are known self-standing Gaussian-Markov processes for fitting non-linear dynamical Vasciek model. In this paper, a coincidental Gaussian density stationarity condition and autocorrelation function of the two driven processes were established. This led to the conflation of Wiener and Lévy processes so as to investigate the efficiency of estimates incorporated into the one-dimensional Vasciek model that was estimated via the Maximum Likelihood (ML) technique. The conditional laws of drift, diffusion and stationarity process was ascertained for the individual Wiener and Lévy processes as well as the commingle of the two processes for a fixed effect and Autoregressive like Vasciek model when subjected to financial series; exchange rate of Naira-CFA Franc. In addition, the model performance error of the sub-merged driven process was miniature compared to the self-standing driven process of Wiener and Lévy.

Keywords: Wiener process, Lévy process, Vasciek model, drift, diffusion, Gaussian density stationary.

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