Search results for: numerical calculations

Authors: Farhat Hajer, Khir Tahar, Ammar Ben Brahim

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This work presents a study on the influence of the main operating variables on the gas turbine cycle. A numerical simulation of a gas turbine cycle is performed for a real net power of 100 MW. A calculation code is developed using EES software. The operating variables are taken in conformity with the local environmental conditions adopted by the Tunisian Society of Electricity and Gas. Results show that the increase of ambient temperature leads to an increase of Tpz and NO_x emissions rate and a decrease of cycle efficiency and UHC emissions. The CO emissions decrease with the raise of residence time, while NO_x emissions rate increases and UHC emissions rate decreases. Furthermore, both of cycle efficiency and NOx emissions increase with the increase of the pressure ratio.

Keywords: Carbon monoxide, Efficiency, Emissions, Gas Turbine, Nox, UHC

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Authors: Yildiray Keskin, Omer Acan, Murat Akkus

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In this paper, the solution of fractional diffusion equations is presented by means of the reduced differential transform method. Fractional partial differential equations have special importance in engineering and sciences. Application of reduced differential transform method to this problem shows the rapid convergence of the sequence constructed by this method to the exact solution. The numerical results show that the approach is easy to implement and accurate when applied to fractional diffusion equations. The method introduces a promising tool for solving many fractional partial differential equations.

Keywords: fractional diffusion equations, Caputo fractional derivative, reduced differential transform method, partial

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Authors: M. Bouinoun, M. Bouhadef

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The present study is concerned with the problem of determining the shape of the free surface flow in a hydraulic channel which has an uneven bottom. For the mathematical formulation of the problem, the fluid of the two-dimensional irrotational steady flow in water is assumed inviscid and incompressible. The solutions of the nonlinear problem are obtained by using the usual conformal mapping theory and Hilbert’s technique. An experimental study, for comparing the obtained results, has been conducted in a hydraulic channel (subcritical regime and supercritical regime).

Keywords: free-surface flow, experiments, numerical method, uneven bottom, supercritical regime, subcritical regime

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Authors: B. Mahfoud, A. Bendjaghlouli

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Natural convection is simulated in a truncated cone filled with nanofluid. Inclined and top walls have constant temperature where the heat source is located on the bottom wall of the conical container which is thermally insulated. A finite volume approach is used to solve the governing equations using the SIMPLE algorithm for different parameters such as Rayleigh number, inclination angle of inclined walls of the enclosure and heat source length. The results showed an enhancement in cooling system by using a nanofluid, when conduction regime is assisted. The inclination angle of inclined sidewall and heat source length affect the heat transfer rate and the maximum temperature.

Keywords: heat source, truncated cone, nanofluid, natural convection

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Authors: Khaled Bahgat

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In the present work, the characterization of 4-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione (APTT) molecule was carried out by quantum chemical method and vibrational spectral techniques. The FT-IR (4000–400 cm_1) and FT-Raman (4000–100 cm_1) spectra of APTT were recorded in solid phase. The UV–Vis absorption spectrum of the APTT was recorded in the range of 200–400 nm. The molecular geometry, harmonic vibrational frequencies and bonding features of APTT in the ground state have been calculated by HF and DFT methods using 6-311++G(d,p) basis set. The complete vibrational frequency assignments were made by normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO) and natural localized molecular orbital (NLMO) analysis. The electronic properties, such as excitation energies, absorption wavelength, HOMO and LUMO energies were performed by time depended DFT (TD-DFT) approach. The 1H and 13C nuclear magnetic resonance chemical shift of the molecule were calculated using the gauge-including atomic orbital (GIAO) method and compared with experimental results. Finally, the calculation results were analyzed to simulate infrared, FT-Raman and UV spectra of the title compound which shows better agreement with observed spectra.

Keywords: 4-amino-3-phenyl-1H-1, 2, 4-triazole-5(4H)-thione, vibrational assignments, normal coordinate analysis, quantum mechanical calculations

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Authors: Yesim Guzel, Mert Akbiyik

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Energy consumption (EC) and costs due to the usage of refrigerators are increasing continuously. This creates a disadvantage not only on the budget of customers but also to global warming. This study aims to decrease EC and cost due to refrigerator EC all around the world. Research about the effect of climate classes on industrial cabinets, supermarket refrigerators or room air conditioning systems can be found in open literature; however, to the best of authors' knowledge, there is no study that includes the effect of climate classes, vacuum insulation panels (VIP) and polyurethane (PU) aging, and electronic expansion valve (EEV) technology for home refrigerators. For this purpose, 4 configurations are examined for household refrigerators for ST (subtropical) and T (tropical) climates. The aging of VIP and PU and the annual interest rate of electricity cost (%5) are considered to obtain more accurate results in calculations. Heat gain (Q), EC, and CO₂ emission are calculated. Config. 1, 2, 3 and 4 are with NO VIP, FULL VIP, NO VIP+ EEV, and FULL VIP+EEV, respectively. As a result, it is observed that Q for Config. 1 and 2 increase as Temp increases. Moreover, from ST to T climates, for all the configurations, EC increases. Additionally, the payback period (t) is based on reference cabinet Config. 1 is calculated. It is considered that annual electricity cost as constant for every climate. When ts are compared with Config. 1 for both climates, it is seen that the minimum t of 2 years is Config. 3. This study shows not only is EEV a better alternative option than VIPs. Hence, EEVs are way cheaper than VIPs and have shorter t, but it also allows us to compare Ec, Q, CO₂ emissions, and cost.

Keywords: energy, thermodynamics, ageing, VIP, polyurethane, expansion valve, EEV, PU, climate, refrigerating, cooling, efficiency

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Authors: Mackenzie Leake, Liyu Xia, Kamil Rocki, Wayne Imaino

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In the Hierarchical Temporal Memory (HTM) paradigm the effect of overlap between inputs on the activation of columns in the spatial pooler is studied. Numerical results suggest that similar inputs are represented by similar sets of columns and dissimilar inputs are represented by dissimilar sets of columns. It is shown that the spatial pooler produces these results under certain conditions for the connectivity and proximal thresholds. Following the discussion of the initialization of parameters for the thresholds, corresponding qualitative arguments about the learning dynamics of the spatial pooler are discussed.

Keywords: hierarchical temporal memory, HTM, learning algorithms, machine learning, spatial pooler

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Authors: O. Eso, M. Mohammadi, J. Darkwa, J. Calautit

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Residential buildings are responsible for 22% of the global end-use energy demand and 17% of global CO₂ emissions. Tropical climates particularly present higher latent heat gains, leading to more cooling loads. However, the cooling processes are all based on conventional mechanical air conditioning systems which are energy and carbon intensive technologies. Passive cooling systems have in the past been considered as alternative technologies for minimizing energy consumption in buildings. Nevertheless, replacing mechanical cooling systems with passive ones will require a careful assessment of the passive cooling system heat transfer to determine if suitable to outperform their conventional counterparts. This is because internal heat gains, indoor-outdoor heat transfer, and heat transfer through envelope affects the performance of passive cooling systems. While many studies have investigated sensible heat transfer in passive cooling systems, not many studies have focused on their latent heat transfer capabilities. Furthermore, combining heat prevention, heat modulation and heat dissipation to passively cool indoor spaces in the tropical climates is critical to achieve thermal comfort. Since passive cooling systems use only one of these three approaches at a time, integrating more than one passive cooling system for effective indoor latent heat removal while still saving energy is studied. This study is a systematic review of recently published peer review journals on integrated passive cooling systems for tropical residential buildings. The missing links in the experimental and numerical studies with regards to latent heat reduction interventions are presented. Energy simulation studies of integrated passive cooling systems in tropical residential buildings are also discussed. The review has shown that comfortable indoor environment is attainable when two or more passive cooling systems are integrated in tropical residential buildings. Improvement occurs in the heat transfer rate and cooling performance of the passive cooling systems when thermal energy storage systems like phase change materials are included. Integrating passive cooling systems in tropical residential buildings can reduce energy consumption by 6-87% while achieving up to 17.55% reduction in indoor heat flux. The review has highlighted a lack of numerical studies regarding passive cooling system performance in tropical savannah climates. In addition, detailed studies are required to establish suitable latent heat transfer rate in passive cooling ventilation devices under this climate category. This should be considered in subsequent studies. The conclusions and outcomes of this study will help researchers understand the overall energy performance of integrated passive cooling systems in tropical climates and help them identify and design suitable climate specific options for residential buildings.

Keywords: energy savings, latent heat, passive cooling systems, residential buildings, tropical residential buildings

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Authors: Nalluri Lakshmi Ramu, C. Venkat Nihit, Narayana Kumar, Dillep

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Masonry bridges are the iconic heritage transportation infrastructure throughout the world. Continuous increase in traffic loads and speed have kept engineers in dilemma about their structural performance and capacity. Henceforth, research community has an urgent need to propose an effective methodology and validate on real-time bridges. The presented research aims to assess the structural health of an Eighty-year-old masonry railway bridge in India using wireless accelerometer sensors. The bridge consists of 44 spans with length of 24.2 m each and individual pier is 13 m tall laid on well foundation. To calculate the dynamic characteristic properties of the bridge, ambient vibrations were recorded from the moving traffic at various speeds and the same are compared with the developed three-dimensional numerical model using finite element-based software. The conclusions about the weaker or deteriorated piers are drawn from the comparison of frequencies obtained from the experimental tests conducted on alternative spans. Masonry is a heterogeneous anisotropic material made up of incoherent materials (such as bricks, stones, and blocks). It is most likely the earliest largely used construction material. Masonry bridges, which were typically constructed of brick and stone, are still a key feature of the world's highway and railway networks. There are 1,47,523 railway bridges across India and about 15% of these bridges are built by masonry, which are around 80 to 100 year old. The cultural significance of masonry bridges cannot be overstated. These bridges are considered to be complicated due to the presence of arches, spandrel walls, piers, foundations, and soils. Due to traffic loads and vibrations, wind, rain, frost attack, high/low temperature cycles, moisture, earthquakes, river overflows, floods, scour, and soil under their foundations may cause material deterioration, opening of joints and ring separation in arch barrels, cracks in piers, loss of brick-stones and mortar joints, distortion of the arch profile. Few NDT tests like Flat jack Tests are being employed to access the homogeneity, durability of masonry structure, however there are many drawbacks because of the test. A modern approach of structural health assessment of masonry structures by vibration analysis, frequencies and stiffness properties is being explored in this paper.

Keywords: masonry bridges, condition assessment, wireless sensors, numerical analysis modal frequencies

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Authors: Amar Khoukhi, Mohamed Shahab

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This paper presents the optimal control problem of mobile robot motion as a nonlinear programming problem (NLP) and solved using a direct method of numerical optimal control. The NLP is initialized with a B-Spline for which node locations are optimized using a genetic search. The system acceleration inputs and sampling periods are considered as optimization variables. Different scenarios with different objectives weights are implemented and investigated. Interesting results are found in terms of complying with the expected behavior of a mobile robot system and time-energy minimization.

Keywords: multi-objective control, non-holonomic systems, mobile robots, nonlinear programming, motion planning, B-spline, genetic algorithm

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Authors: Jihene Jlassi, Ahmed Frikha, Wazna Kortli

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The objectives of Nurse-Patient Assignment are the minimization of the overall hospital cost and the maximization of nurses ‘preferences. This paper aims to assess nurses' satisfaction related to the implementation of patient acuity tool-based assignments. So, we used an integer linear program that assigns patients to nurses while balancing nurse workloads. Then, the proposed model is applied to the Paediatrics Department at Kasserine Hospital Tunisia. Where patients need special acuities and high-level nursing skills and care. Hence, numerical results suggested that proposed nurse-patient assignment models can achieve a balanced assignment

Keywords: nurse-patient assignment, mathematical model, logistics, pediatrics department, balanced assignment

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Authors: Tej Varma Y, Debi D. Pant

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Photophysics and rotational dynamics of the fluorescent probe, 6-methoxyquinoline (6MQ) with cationic surfactant, alkyltrimethylammonium bromide (nTAB) micelle solutions have been investigated (n = 12, 14 and 16). Absorption and emission peaks of the dye have been observed to shift at concentrations around critical micellar concentration (cmc) of nTAB compared to that of bulk solutions suggesting probe is in a lower polar environment. The probe senses changes in polarity (ET (30)) brought about by variation of surfactant chain length concentration and is invariably solubilized in the aqueous interface or palisade layer. The order of change in polarity observed was DTAB > CTAB > TTAB. The binding constant study shows that the probe binds strongest with TTAB (is of the order TTAB > CTAB > DTAB) due to deeper penetration into the micelle. The anisotropy decay for the probe in all the nTAB micelles studied have been rationalized based on a two-step model consisting of fast-restricted rotation of the probe and slow lateral diffusion of the probe in the micelle that is coupled to the overall rotation of the micelle. Fluorescence lifetime measurements of probe in the cationic micelles demonstrate the close proximity of the 6MQ to the Br - counterions. The fluorescence lifetimes of TTAB and DTAB are much shorter than in CTAB. These results indicate that 6MQ resides to a substantial degree in the head group region of the micelles. All the changes observed in the steady state fluorescence, microenvironment, fluorescence lifetimes, fluorescence anisotropy, and other calculations are in agreement with each other suggesting binding of the cationic surfactant with the neutral dye molecule.

Keywords: photophysics, chain length, ntaB, micelles

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Authors: T. S. Almutairi, Paul May, Neil Allan

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The geometrical, electronic and magnetic properties of the neutral Mg center and MgN₃ cluster in diamond have been studied theoretically in detail by means of an HSE06 Hamiltonian that includes a fraction of the exact exchange term; this is important for a satisfactory picture of the electronic states of open-shell systems. Another batch of the calculations by GGA functionals have also been included for comparison, and these support the results from HSE06. The local perturbations in the lattice by introduced Mg defect are restricted in the first and second shell of atoms before eliminated. The formation energy calculated with HSE06 and GGA of single Mg agrees with the previous result. We found the triplet state with C₃ᵥ is the ground state of Mg center with energy lower than the singlet with C₂ᵥ by ~ 0.1 eV. The recent experimental ZPL (557.4 nm) of Mg center in diamond has been discussed in the view of present work. The analysis of the band-structure of the MgN₃ cluster confirms that the MgN₃ defect introduces a shallow donor level in the gap lying within the conduction band edge. This observation is supported by the EMM that produces n-type levels shallower than the P donor level. The formation energy of MgN₂ calculated from a 2NV defect (~ 3.6 eV) is a promising value from which to engineer MgN₃ defects inside the diamond. Ion-implantation followed by heating to about 1200-1600°C might induce migration of N related defects to the localized Mg center. Temperature control is needed for this process to restore the damage and ensure the mobilities of V and N, which demands a more precise experimental study.

Keywords: empirical marker method, generalised gradient approximation, Heyd–Scuseria–Ernzerhof screened hybrid functional, zero phono line

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Authors: Abdullahi Mohammed Auwal

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Formation and change or decamping from one political party to another have now become a common trend in Nigeria. Many of the parties’ members who could not secure positions and or win elections in their parties or are not very much satisfied with the trends occurring in the party’s internal democratic principles and mechanisms, change their respective parties. This paper developed/presented and analyzed the used of non linear mathematical model for defections between two political parties using epidemiological approach. The whole population was assumed to be a constant and homogeneously mixed. Equilibria have been analytically obtained and their local and global stability discussed. Conditions for the co-existence of both the political parties have been determined, in the study of defections between People Democratic Party (PDP) and All Progressive Congress (APC) in Nigeria using numerical simulations to support the analytical results.

Keywords: model, political parties, deffection, stability, equilibrium, epidemiology

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Authors: Yan-Ting Lin, Wei-Nian Su

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The purpose of this paper is to demonstrate the design of 5kW vertical axis wind turbine (VAWT) using DOE method. The NACA0015 airfoil was implemented for the design and 3D simulation. The critical design parameters are chord length, tip speed ratio (TSR), aspect ratio (AR) and pitch angle in this investigation. The RNG k-ε turbulent model and the sliding mesh method are adopted in the CFD simulation. The results show that the model with zero pitch, 0.3 m in chord length, TSR of 3, and AR of 10 demonstrated the optimum aerodynamic power under the uniform 10m/s inlet velocity. The aerodynamic power is 3.61kW and 3.89kW under TSR of 3 and 4 respectively. The aerodynamic power decreased dramatically while TSR increased to 5.

Keywords: vertical axis wind turbine, CFD, DOE, VAWT

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Authors: Wookyong Kwon, Sangmoon Lee

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In this paper, a sampled-data model predictive tracking control method is presented for mobile robots which is modeled as constrained continuous-time linear parameter varying (LPV) systems. The presented sampled-data predictive controller is designed by linear matrix inequality approach. Based on the input delay approach, a controller design condition is derived by constructing a new Lyapunov function. Finally, a numerical example is given to demonstrate the effectiveness of the presented method.

Keywords: model predictive control, sampled-data control, linear parameter varying systems, LPV

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Authors: Chiung-Yun Chang, Po-Chou Chen, Jiun-Shiang Tzeng, Ka-Wai Mac, Chia-Chi Hsiao, Jo-Chi Jao

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This study aimed to measure R2* relaxation rates in the liver of New Zealand White (NZW) rabbits. R2* relaxation rate has been widely used in various hepatic diseases for iron overload by quantifying iron contents in liver. R2* relaxation rate is defined as the reciprocal of T2* relaxation time and mainly depends on the composition of tissue. Different tissues would have different R2* relaxation rates. The signal intensity decay in Magnetic resonance imaging (MRI) may be characterized by R2* relaxation rates. In this study, a 1.5T GE Signa HDxt whole body MR scanner equipped with an 8-channel high resolution knee coil was used to observe R2* values in NZW rabbit’s liver and muscle. Eight healthy NZW rabbits weighted 2 ~ 2.5 kg were recruited. After anesthesia using Zoletil 50 and Rompun 2% mixture, the abdomen of rabbit was landmarked at the center of knee coil to perform 3-plane localizer scan using fast spoiled gradient echo (FSPGR) pulse sequence. Afterward, multi-planar fast gradient echo (MFGR) scans were performed with 8 various echo times (TEs) (2/4/6/8/10/12/14/16 ms) to acquire images for R2* calculations. Regions of interest (ROIs) at liver and muscle were measured using Advantage workstation. Finally, the R2* was obtained by a linear regression of ln(SI) on TE. The results showed that the longer the echo time, the smaller the signal intensity. The R2* values of liver and muscle were 44.8  10.9 s-1 and 37.4  9.5 s-1, respectively. It implies that the iron concentration of liver is higher than that of muscle. In conclusion, R2* is correlated with iron contents in tissue. The correlations between R2* and iron content in NZW rabbit might be valuable for further exploration.

Keywords: liver, magnetic resonance imaging, muscle, R2* relaxation rate

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Authors: Ashish Bohre, Blaž Likozar, Saikat Dutta, Dionisios G. Vlachos, Basudeb Saha

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Graphene oxide, decorated with surface oxygen functionalities, has emerged as a sustainable alternative to precious metal catalysts for many reactions. Herein, we report for the first time that graphene oxide becomes super active for C-C coupling upon incorporation of multilayer crystalline features, highly oxidized surface, Brønsted acidic functionalities and defect sites on the surface and edges via modified oxidation. The resulting improved graphene oxide (IGO) demonstrates superior activity to commonly used framework zeolites for upgrading of low carbon biomass furanics to long carbon chain aviation fuel precursors. A maximum 95% yield of C15 fuel precursor with high selectivity is obtained at low temperature (60 C) and neat conditions via hydroxyalkylation/alkylation (HAA) of 2-methylfuran (2-MF) and furfural. The coupling of 2-MF with carbonyl molecules ranging from C3 to C6 produced the precursors of carbon numbers 12 to 21. The catalyst becomes inactive in the 4th cycle due to the loss of oxygen functionalities, defect sites and multilayer features; however, regains comparable activity upon regeneration. Extensive microscopic and spectroscopic characterization of the fresh and reused IGO is presented to elucidate high activity of IGO and to establish a correlation between activity and surface and structural properties. Kinetic Monte Carlo (KMC) and density functional theory (DFT) calculations are presented to further illustrate the surface features and the reaction mechanism.

Keywords: methacrylic acid, itaconic acid, biomass, monomer, solid base catalyst

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Authors: Akram Khaleghei, Ghosheh Balagh, Viliam Makis

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In this paper, we investigate the residual life prediction problem for a partially observable system subject to two failure modes, namely a catastrophic failure and a failure due to the system degradation. The system is subject to condition monitoring and the degradation process is described by a hidden Markov model with unknown parameters. The parameter estimation procedure based on an EM algorithm is developed and the formulas for the conditional reliability function and the mean residual life are derived, illustrated by a numerical example.

Keywords: partially observable system, hidden Markov model, competing risks, residual life prediction

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Authors: Dodi Ikhsanshaleh

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When subjected to dynamic load, foundation oscillates in the way that depends on the soil behaviour, the geometry and inertia of the foundation and the dynamic exctation. The practical guideline to analysis block-type foundation excitated by dynamic load from vibrating machine is presented. The analysis use Lumped Mass Parameter Method to express dynamic properties such as stiffness and damping of soil. The numerical examples are performed on design block-type foundation supporting gas turbine compressor which is important equipment package in gas processing plant

Keywords: block foundation, dynamic load, lumped mass parameter

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Authors: R. Saini, R. Lal

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The effect of non-homogeneity on the free transverse vibration of thin rectangular plates of bilinearly varying thickness has been analyzed using generalized differential quadrature (GDQ) method. The non-homogeneity of the plate material is assumed to arise due to linear variations in Young’s modulus and density of the plate material with the in-plane coordinates x and y. Numerical results have been computed for fully clamped and fully simply supported boundary conditions. The solution procedure by means of GDQ method has been implemented in a MATLAB code. The effect of various plate parameters has been investigated for the first three modes of vibration. A comparison of results with those available in literature has been presented.

Keywords: rectangular, non-homogeneous, bilinear thickness, generalized differential quadrature (GDQ)

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Authors: Abhisek Sinha, Debobrata Rajak, Shilpa Rani, Ram Gopal, Vandana Sharma

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The interaction of femtosecond laser pulses with metallic tips has been studied extensively, and they have proved to be a very good source of ultrashort electron pulses. A study of the interaction of femtosecond Laguerre-Gaussian (LG) laser modes with Tungsten tips is presented here. Laser pulses of 35 fs pulse durations were incident on Tungsten tips, and their electron emission rates were studied for LG (l=1, p=0) and Gaussian modes. A change in the order of the interaction for LG beams is reported, and the difference in the order of interaction is attributed to ponderomotive shifts in the energy levels corresponding to the enhanced near-field intensity supported by numerical simulations.

Keywords: femtosecond, Laguerre-Gaussian, OAM, tip

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Authors: Irina Maria Artinescu, Costin Radu Boldea, Eduard-Ionut Matei

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The paper is a comparative study of two classical variants of parallel projection methods for solving the convex feasibility problem with their equivalents that involve variable weights in the construction of the solutions. We used a graphical representation of these methods for inpainting a convex area of an image in order to investigate their effectiveness in image reconstruction applications. We also presented a numerical analysis of the convergence of these four algorithms in terms of the average number of steps and execution time in classical CPU and, alternatively, in parallel GPU implementation.

Keywords: convex feasibility problem, convergence analysis, inpainting, parallel projection methods

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Authors: Nicolas Delcey, Philippe Baucour, Didier Chamagne, Geneviève Wimmer, Auditeau Gérard, Bausseron Thomas, Bouger Odile, Blanvillain Gérard

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This paper proposes a thermal study of the catenary/pantograph interface for a train in motion. A 2.5D complex model of the pantograph strip has been defined and created by a coupling between a 1D and a 2D model. Experimental and simulation results are presented and with a comparison allow validating the 2.5D model. Some physical phenomena are described and presented with the help of the model such as the stagger motion thermal effect, particular heats and the effect of the material characteristics. Finally it is possible to predict the critical thermal configuration during a train trip.

Keywords: electro-thermal studies, mathematical optimizations, multi-physical approach, numerical model, pantograph strip wear

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Authors: Peter Thissen

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In this work, we report about the influence of the chemical potential of water on the carbonation reaction of wollastonite (CaSiO3) as model surface of cement and concrete. Total energy calculations based on density functional theory (DFT) combined with kinetic barrier predictions based on nudge elastic band (NEB) method show that the exposure of the water-free wollastonite surface to CO2 results in a barrier-less carbonation. CO2 reacts with the surface oxygen and forms carbonate (CO32-) complexes together with a major reconstruction of the surface. The reaction comes to a standstill after one carbonate monolayer has been formed. In case one water monolayer is covering the wollastonite surface, the carbonation is no more barrier-less, yet ending in a localized monolayer. Covered with multilayers of water, the thermodynamic ground state of the wollastonite completely changes due to a metal-proton exchange reaction (MPER, also called early stage hydration) and Ca2+ ions are partially removed from solid phase into the H2O/wollastonite interface. Mobile Ca2+ react again with CO2 and form carbonate complexes, ending in a delocalized layer. By means of high resolution time-of-flight secondary-ion mass-spectroscopy images (ToF-SIMS), we confirm that hydration can lead to a partially delocalization of Ca2+ ions on wollastonite surfaces. Finally, we evaluate the impact of our model surface results by means of Low Energy Ion Scattering (LEIS) spectroscopy combined with careful discussion about the competing reactions of carbonation vs. hydration.

Keywords: Calcium-silicate, carbonation, hydration, metal-proton exchange reaction

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Authors: Lee Derk Huan, Nur Irmawati

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This paper aims to investigate the heat transfer and fluid flow characteristics of nanofluids used in spray cooling systems. The effect of spray height, type of nanofluids and concentration of nanofluids are numerically investigated. Five different nanofluids such as AgH2O, Al2O3, CuO, SiO2 and TiO2 with volume fraction range of 0.5% to 2.5% are used. The results revealed that the heat transfer performance decreases as spray height increases. It is found that TiO2 has the highest transfer coefficient among other nanofluids. In dilute spray conditions, low concentration of nanofluids is observed to be more effective in heat removal in a spray cooling system.

Keywords: numerical investigation, spray cooling, heat transfer, nanofluids

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Authors: Tivani Phosa Mashamba-Thompson, Mahmoud E. S. Soliman

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To date, the cause of neurodegeneration is not well understood and diseases that stem from neurodegeneration currently have no known cures. Cathepsin B (CB) enzyme is known to be involved in the production of peptide neurotransmitters and toxic peptides in neurodegenerative diseases (NDs). CA-074Me is a membrane-permeable irreversible selective cathepsin B (CB) inhibitor as confirmed by in vivo studies. Due to the lack of the crystal structure, the binding mode of CA-074Me with the human CB at molecular level has not been previously reported. The main aim of this study is to gain an insight into the binding mode of CB CA-074Me to human CB using various computational tools. Herein, molecular dynamics simulations, binding free energy calculations and per-residue energy decomposition analysis were employed to accomplish the aim of the study. Another objective was to identify novel CB inhibitors based on the structure of CA-074Me using fragment based drug design using scaffold hoping drug design approach. Results showed that two of the designed ligands (hit 1 and hit 2) were found to have better binding affinities than the prototype inhibitor, CA-074Me, by ~2-3 kcal/mol. Per-residue energy decomposition showed that amino acid residues Cys29, Gly196, His197 and Val174 contributed the most towards the binding. The Van der Waals binding forces were found to be the major component of the binding interactions. The findings of this study should assist medicinal chemist towards the design of potential irreversible CB inhibitors.

Keywords: cathepsin B, scaffold hopping, docking, molecular dynamics, binding-free energy, neurodegerative diseases

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Authors: Chiranjit Das, Sanjay Jharkharia

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This study is focused on transport mode selection under lead time variability and emissions constraint. In order to reduce the carbon emissions generation due to transportation, organization has often faced a dilemmatic choice of transport mode selection since logistic cost and emissions reduction are complementary with each other. Another important aspect of transportation decision is lead-time variability which is least considered in transport mode selection problem. Thus, in this study, we provide a comprehensive mathematical based analytical model to decide transport mode selection under emissions constraint. We also extend our work through analysing the effect of lead time variability in the transport mode selection by a sensitivity analysis. In order to account lead time variability into the model, two identically normally distributed random variables are incorporated in this study including unit lead time variability and lead time demand variability. Therefore, in this study, we are addressing following questions: How the decisions of transport mode selection will be affected by lead time variability? How lead time variability will impact on total supply chain cost under carbon emissions? To accomplish these objectives, a total transportation cost function is developed including unit purchasing cost, unit transportation cost, emissions cost, holding cost during lead time, and penalty cost for stock out due to lead time variability. A set of modes is available to transport each node, in this paper, we consider only four transport modes such as air, road, rail, and water. Transportation cost, distance, emissions level for each transport mode is considered as deterministic and static in this paper. Each mode is having different emissions level depending on the distance and product characteristics. Emissions cost is indirectly affected by the lead time variability if there is any switching of transport mode from lower emissions prone transport mode to higher emissions prone transport mode in order to reduce penalty cost. We provide a numerical analysis in order to study the effectiveness of the mathematical model. We found that chances of stock out during lead time will be higher due to the higher variability of lead time and lad time demand. Numerical results show that penalty cost of air transport mode is negative that means chances of stock out zero, but, having higher holding and emissions cost. Therefore, air transport mode is only selected when there is any emergency order to reduce penalty cost, otherwise, rail and road transport is the most preferred mode of transportation. Thus, this paper is contributing to the literature by a novel approach to decide transport mode under emissions cost and lead time variability. This model can be extended by studying the effect of lead time variability under some other strategic transportation issues such as modal split option, full truck load strategy, and demand consolidation strategy etc.

Keywords: carbon emissions, inventory theoretic model, lead time variability, transport mode selection

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Authors: Abdulrahman M. Homadi

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This study focuses on how to control the outlet temperature of a solar air heater in a way simpler than the existing methods. In this work, five cases have been studied by using ANSYS Fluent based on a CFD numerical method. All the cases have been simulated by utilizing the same criteria and conditions like the temperature, materials, areas except the geometry. The case studies are conducted in Little Rock (LR), AR, USA during the winter time supposedly on 15^th of December. A fresh air that is flowing with a velocity of 0.5 m/s and a flow rate of 0.009 m³/s. The results prove the possibility of achieving a controlled temperature just by changing the geometric shape of the heater. This geometry guarantees that the absorber plate always has a normal component of the solar radiation at any time during the day. The heater has a sectarian shape with a radius of 150 mm where the outlet temperature remains almost constant for six hours.

Keywords: solar energy, air heater, control of temperature, CFD

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Authors: Shubham Jaiswal

Abstract:

In the present article, a drive is taken to compute the solution of spatial fractional order advection-dispersion equation having source/sink term with given initial and boundary conditions. The equation is converted to a system of ordinary differential equations using second-kind shifted Chebyshev polynomials, which have finally been solved using finite difference method. The striking feature of the article is the fast transportation of solute concentration as and when the system approaches fractional order from standard order for specified values of the parameters of the system.

Keywords: spatial fractional order advection-dispersion equation, second-kind shifted Chebyshev polynomial, collocation method, conservative system, non-conservative system

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