Search results for: computational calculations

Authors: Yakubu Abdulai, Kenichi Matsui

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The agricultural industry has faced a variety of challenges in meeting the expanding income demand of the rural population. As a result, rural households must diversify their income sources to meet their income demand. Although income diversification strategies help rural households, it contributes to total household income, and the socio-demographic determinants are not known in the Upper East Region of Ghana. For these reasons, the purpose of this study was to determine the contribution of income diversification strategies to household income and the socio-demographic factors influencing it. We conducted a questionnaire survey among 360 rural households in the Upper East Region of Ghana. We asked about their socio-demographic information, their choice of income diversification strategies, and their remittances through rural-city migration. The questionnaire survey findings demonstrate that the main livelihood income source contributes 22%, and on-farm income diversification contributes the most to household total income (47%), followed by non-farm diversification income (16%) and off-farm diversification income (15%). Calculations from the income diversity index showed that the average income diversification strategy was 0.5 out of 1. The calculation of the income dependence index also showed that the average dependent on a particular source of income was 0.2 out of 1. All the respondents said household members temporarily migrate to contribute to household income through remittances. The results further reveal that their choice of income diversification is influenced by their age, educational background, experience, and farm size. The paper recommends the promotion of rural development policies that increase income-generating activities and educate rural households on how to increase returns from their investment.

Keywords: income diversification, poverty alleviation, rural households, upper east region

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Authors: Mitat Uysal, Aynur Uysal

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Computer engineering and mathematics share a deep and symbiotic relationship, with mathematics providing the foundational theories and models for computer engineering advancements. From algorithm development to optimization techniques, mathematics plays a pivotal role in solving complex computational problems. This paper explores key mathematical principles that underpin computer engineering, illustrating their significance through a case study that demonstrates the application of optimization techniques using Python code. The case study addresses the well-known vehicle routing problem (VRP), an extension of the traveling salesman problem (TSP), and solves it using a genetic algorithm.

Keywords: VRP, TSP, genetic algorithm, computer engineering, optimization

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Authors: Kadda Boumediene, Mohamed Bouzit

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The prediction of the flow around marine propellers and vessel hulls propeller interaction is one of the challenges of Computational fluid dynamics (CFD). The CFD has emerged as a potential tool in recent years and has promising applications. The objective of the current study is to predict the hydrodynamic performances of HSP marine propeller in open water and behind a vessel. The unsteady 3-D flow was modeled numerically along with respectively the K-ω standard and K-ω SST turbulence models for steady and unsteady cases. The hydrodynamic performances such us a torque and thrust coefficients and efficiency show good agreement with the experiment results.

Keywords: seiun maru propeller, steady, unstead, CFD, HSP

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Authors: Edgar Teixeira, Eurico Carrapatoso

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As 3D displays become increasingly affordable, while production techniques and computational resources to create stereoscopic content being ever more accessible, a new dimension is literally introduced along with new expressive and immersive potentialities in support of designing for the screen. Prospective design visionaries have already at the reach of their hands an innovative and powerful visualization technology, which enables them to actively envision future trends and vanguardist directions. This paper explores the aesthetic and informational potentialities of stereoscopic motion graphics, providing insight on the application of 3D displays in design practice, proposing strategies to investigate stereoscopic communication, discussing potential repercussions to extant theory and impacts on audience.

Keywords: design, visual communication, technology, stereoscopy, 3D media

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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: Wenyu Guo, Malachy O’Rourke, Mark Bowkett, Michael Gilchrist

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Many devices for real-time monitoring of surface water have been developed in the past few years to provide early warning of pollutions and so to decrease the risk of environmental pollution efficiently. One of the most common methodologies used in the detection system is a colorimetric process, in which a container with fixed volume is filled with target ions and reagents to combine a colorimetric dye. The colorimetric ions can sensitively absorb a specific-wavelength radiation beam, and its absorbance rate is proportional to the concentration of the fully developed product, indicating the concentration of target nutrients in the pre-mixed water samples. In order to achieve precise and rapid detection effect, channels with dimensions in the order of micrometers, i.e., microfluidic systems have been developed and introduced into these diagnostics studies. Microfluidics technology largely reduces the surface to volume ratios and decrease the samples/reagents consumption significantly. However, species transport in such miniaturized channels is limited by the low Reynolds numbers in the regimes. Thus, the flow is extremely laminar state, and diffusion is the dominant mass transport process all over the regimes of the microfluidic channels. The objective of this present work has been to analyse the mixing effect and chemistry kinetics in a stop-flow microfluidic device measuring Nitride concentrations in fresh water samples. In order to improve the temporal resolution of the Nitride microfluidic sensor, we have used computational fluid dynamics to investigate the influence that the effectiveness of the mixing process between the sample and reagent within a microfluidic device exerts on the time to completion of the resulting chemical reaction. This computational approach has been complemented by physical experiments. The kinetics of the Griess reaction involving the conversion of sulphanilic acid to a diazonium salt by reaction with nitrite in acidic solution is set in the Laminar Finite-rate chemical reaction in the model. Initially, a methodology was developed to assess the degree of mixing of the sample and reagent within the device. This enabled different designs of the mixing channel to be compared, such as straight, square wave and serpentine geometries. Thereafter, the time to completion of the Griess reaction within a straight mixing channel device was modeled and the reaction time validated with experimental data. Further simulations have been done to compare the reaction time to effective mixing within straight, square wave and serpentine geometries. Results show that square wave channels can significantly improve the mixing effect and provides a low standard deviations of the concentrations of nitride and reagent, while for straight channel microfluidic patterns the corresponding values are 2-3 orders of magnitude greater, and consequently are less efficiently mixed. This has allowed us to design novel channel patterns of micro-mixers with more effective mixing that can be used to detect and monitor levels of nutrients present in water samples, in particular, Nitride. Future generations of water quality monitoring and diagnostic devices will easily exploit this technology.

Keywords: nitride detection, computational fluid dynamics, chemical kinetics, mixing effect

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Authors: Jonathon Bailey, Neil Bressloff, Nick Curzen

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Transcatheter Aortic Valve Implantation (TAVI) devices are stent-like frames with prosthetic leaflets on the inside, which are percutaneously implanted. The device in a crimped state is fed through the arteries to the aortic root, where the device frame is opened through either self-expansion or balloon expansion, which reveals the prosthetic valve within. The frequency at which TAVI is being used to treat aortic stenosis is rapidly increasing. In time, TAVI is likely to become the favoured treatment over Surgical Valve Replacement (SVR). Mortality after TAVI has been associated with severe Paravalvular Aortic Regurgitation (PAR). PAR occurs when the frame of the TAVI device does not make an effective seal against the internal surface of the aortic root, allowing blood to flow backwards about the valve. PAR is common in patients and has been reported to some degree in as much as 76% of cases. Severe PAR (grade 3 or 4) has been reported in approximately 17% of TAVI patients resulting in post-procedural mortality increases from 6.7% to 16.5%. TAVI devices, like SVR devices, are circular in cross-section as the aortic root is often considered to be approximately circular in shape. In reality, however, the aortic root is often non-circular. The ascending aorta, aortic sino tubular junction, aortic annulus and left ventricular outflow tract have an average ellipticity ratio of 1.07, 1.09, 1.29, and 1.49 respectively. An elliptical aortic root does not severely affect SVR, as the leaflets are completely removed during the surgical procedure. However, an elliptical aortic root can inhibit the ability of the circular Balloon-Expandable (BE) TAVI devices to conform to the interior of the aortic root wall, which increases the risk of PAR. Self-Expanding (SE) TAVI devices are considered better at conforming to elliptical aortic roots, however the valve leaflets were not designed for elliptical function, furthermore the incidence of PAR is greater in SE devices than BE devices (19.8% vs. 12.2% respectively). If a patient’s aortic root is too severely elliptical, they will not be suitable for TAVI, narrowing the treatment options to SVR. It therefore follows that in order to increase the population who can undergo TAVI, and reduce the risk associated with TAVI, non-circular devices should be developed. Computational simulations were employed to further advance our understanding of non-circular TAVI devices. Radial stiffness of the TAVI devices in multiple directions, frame bending stiffness and resistance to balloon induced expansion are all computationally simulated. Finally, a simulation has been developed that demonstrates the expansion of TAVI devices into a non-circular patient specific aortic root model in order to assess the alterations in deployment dynamics, PAR and the stresses induced in the aortic root.

Keywords: tavi, tavr, fea, par, fem

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Authors: Feng-Hisang Lai

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CFD(Computational Fluid Dynamics) is conducted to numerically study the flow and heat transfer features of a two-pole, 6,080HP, 60Hz, 3,150V open drip-proof (ODP) motor. The stator and rotor cores in this high voltage induction motor are segmented with the use of spacers for cooling purposes, which leads to difficulties in meshing when the entire system is to be simulated. The system is divided into 4 parts, meshed separately and then combined using interfaces. The deviation between the CFD and experimental results in temperature and flow rate is less than 10%. The internal flow is further examined and a final design is proposed to reduce the winding temperature by 10 degrees.

Keywords: CFD, open drip proof, induction motor, cooling

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Authors: Sang-Woo Han, Jong-Shik Shin

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w-Transaminase (w-TA) is broadly used for synthesizing chiral amines with a high enantiopurity. However, the reaction mechanism of w-TA has been not well studied, contrary to a-transaminase (a-TA) such as AspTA. Here, we propose in silico model on the reaction mechanism of w-TA. Based on the modeling results which showed large free energy gaps between external aldimine and quinonoid on deamination (or ketimine and quinonoid on amination), withdrawal of Ca-H seemed as a critical step which determines the reaction rate on both amination and deamination reactions, which is consistent with previous researches. Hyperconjugation was also observed in both external aldimine and ketimine which weakens Ca-H bond to elevate Ca-H abstraction.

Keywords: computational modeling, reaction intermediates, w-transaminase, in silico model

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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: Sevil Igit, Merve Meric, Sarp Erturk

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In this paper, it is proposed to improve Daisy descriptor based face recognition using a novel One-Bit Transform (1BT) based pre-registration approach. The 1BT based pre-registration procedure is fast and has low computational complexity. It is shown that the face recognition accuracy is improved with the proposed approach. The proposed approach can facilitate highly accurate face recognition using DAISY descriptor with simple matching and thereby facilitate a low-complexity approach.

Keywords: face recognition, Daisy descriptor, One-Bit Transform, image registration

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Authors: Dumont Maxime, Correia Carlos, Sauvage Jean-François, Schwartz Noah, Gray Morgan

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Context: The concept of the segmented telescope is unavoidable to build extremely large telescopes (ELT) in the quest for spatial resolution, but it also allows one to fit a large telescope within a reduced volume of space (JWST) or into an even smaller volume (Standard Cubesat). Cubesats have tight constraints on the computational burden available and the small payload volume allowed. At the same time, they undergo thermal gradients leading to large and evolving optical aberrations. The pupil segmentation comes nevertheless with an obvious difficulty: to co-phase the different segments. The CubeSat constraints prevent the use of a dedicated wavefront sensor (WFS), making the focal-plane images acquired by the science detector the most practical alternative. Yet, one of the challenges for the wavefront sensing is the non-linearity between the image intensity and the phase aberrations. Plus, for Earth observation, the object is unknown and unrepeatable. Recently, several studies have suggested Neural Networks (NN) for wavefront sensing; especially convolutional NN, which are well known for being non-linear and image-friendly problem solvers. Aims: We study in this paper the prospect of using NN to measure the phasing aberrations of a segmented pupil from the focal-plane image directly without a dedicated wavefront sensing. Methods: In our application, we take the case of a deployable telescope fitting in a CubeSat for Earth observations which triples the aperture size (compared to the 10cm CubeSat standard) and therefore triples the angular resolution capacity. In order to reach the diffraction-limited regime in the visible wavelength, typically, a wavefront error below lambda/50 is required. The telescope focal-plane detector, used for imaging, will be used as a wavefront-sensor. In this work, we study a point source, i.e. the Point Spread Function [PSF] of the optical system as an input of a VGG-net neural network, an architecture designed for image regression/classification. Results: This approach shows some promising results (about 2nm RMS, which is sub lambda/50 of residual WFE with 40-100nm RMS of input WFE) using a relatively fast computational time less than 30 ms which translates a small computation burder. These results allow one further study for higher aberrations and noise.

Keywords: wavefront sensing, deep learning, deployable telescope, space telescope

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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: M. A. Rubio, A. Urquia

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Genetic algorithms (GA) are applied to the solution of high-dimensional optimization problems. Additionally, sensitivity analysis (SA) is usually carried out to determine the effect on optimal solutions of changes in parameter values of the objective function. These two analyses (i.e., optimization and sensitivity analysis) are computationally intensive when applied to high-dimensional functions. The approach presented in this paper consists in performing the SA during the GA execution, by statistically analyzing the data obtained of running the GA. The advantage is that in this case SA does not involve making additional evaluations of the objective function and, consequently, this proposed approach requires less computational effort than conducting optimization and SA in two consecutive steps.

Keywords: optimization, sensitivity, genetic algorithms, model calibration

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Authors: Hernández Eva Selene, Reyna Mary Carmen, Rivera Héctor, Barragán Irving

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We propose an approach that jointly addresses the layout of a facility and the scheduling of a sequence of jobs. In real production, these two problems are interrelated. However, they are treated separately in the literature. Our approach is an extension of the job shop problem with transportation delay, where the location of the machines is selected among possible sites. The model minimizes the makespan, using the short processing times rule with two algorithms; the first one considers all the permutations for the location of machines, and the second only a heuristic to select some specific permutations that reduces computational time. Some instances are proved and compared with literature.

Keywords: layout problem, job shop scheduling problem, concurrent scheduling and layout problem, metaheuristic

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Authors: Francielle A. Vargas, Thiago A. S. Pardo

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According to the standard philosophical definition, lying is saying something that you believe to be false with the intent to deceive. For deception detection, the FBI trains its agents in a technique named statement analysis, which attempts to detect deception based on parts of speech (i.e., linguistics style). This method is employed in interrogations, where the suspects are first asked to make a written statement. In this poster, we model false statements using linguistics style. In order to achieve this, we methodically analyze linguistic features in a corpus of fake news in the Portuguese language. The results show that they present substantial lexical, syntactic and semantic variations, as well as punctuation and emotion distinctions.

Keywords: deception detection, linguistics style, computational linguistics, natural language processing

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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: Jayaprakash Kar, Daniyal M. Alghazzawi

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The article proposes a novel construction of signcryption scheme with provable security which is most suited to implement on smart card. It is secure in random oracle model and the security relies on Decisional Bilinear Diffie-Hellmann Problem. The proposed scheme is secure against adaptive chosen ciphertext attack (indistiguishbility) and adaptive chosen message attack (unforgebility). Also, it is inspired by zero-knowledge proof. The two most important security goals for smart card are Confidentiality and authenticity. These functions are performed in one logical step in low computational cost.

Keywords: random oracle, provable security, unforgebility, smart card

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Authors: Eleni Stefania Kalapoda

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Recurring heat waves due to the global climate change emergency pose continuous risks to human health and urban resources. Local and state decision-makers incorporate Heat Vulnerability Indices (HVIs) to quantify and map the relative impact on human health in emergencies. These maps enable government officials to identify the highest-risk districts and to concentrate emergency planning efforts and available resources accordingly (e.g., to reevaluate the location and the number of heat-relief centers). Even though the framework of conducting an HVI is unique per municipality, its accuracy in assessing the heat risk is limited. To resolve this issue, varied housing-related metrics should be included. This paper quantifies and classifies NYC’s single detached housing typology within high-vulnerable NYC districts using detailed energy simulations and post-processing calculations. The results show that the variation in indoor heat risk depends significantly on the dwelling’s design/operation characteristics, concluding that low-ventilated dwellings are the most vulnerable ones. Also, it confirmed that when building-level determinants of exposure are excluded from the assessment, HVI fails to capture important components of heat vulnerability. Lastly, the overall vulnerability ratio of the housing units was calculated between 0.11 to 1.6 indoor heat degrees in terms of ventilation and shading capacity, insulation degree, and other building attributes.

Keywords: heat vulnerability index, energy efficiency, urban heat, resiliency to heat, climate adaptation, climate mitigation, building energy

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Authors: Junie B. Billones, Maria Constancia O. Carrillo, Voltaire G. Organo, Stephani Joy Y. Macalino, Inno A. Emnacen, Jamie Bernadette A. Sy

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The drug discovery and development process is generally known to be a very lengthy and labor-intensive process. Therefore, in order to be able to deliver prompt and effective responses to cure certain diseases, there is an urgent need to reduce the time and resources needed to design, develop, and optimize potential drugs. Computer-aided drug design (CADD) is able to alleviate this issue by applying computational power in order to streamline the whole drug discovery process, starting from target identification to lead optimization. This drug design approach can be predominantly applied to diseases that cause major public health concerns, such as tuberculosis. Hitherto, there has been no concrete cure for this disease, especially with the continuing emergence of drug resistant strains. In this study, CADD is employed for tuberculosis by first identifying a key enzyme in the mycobacterium’s metabolic pathway that would make a good drug target. One such potential target is the lipoate protein ligase B enzyme (LipB), which is a key enzyme in the M. tuberculosis metabolic pathway involved in the biosynthesis of the lipoic acid cofactor. Its expression is considerably up-regulated in patients with multi-drug resistant tuberculosis (MDR-TB) and it has no known back-up mechanism that can take over its function when inhibited, making it an extremely attractive target. Using cutting-edge computational methods, compounds from AnalytiCon Discovery Natural Derivatives database were screened and docked against the LipB enzyme in order to rank them based on their binding affinities. Compounds which have better binding affinities than LipB’s known inhibitor, decanoic acid, were subjected to in silico toxicity evaluation using the ADMET and TOPKAT protocols. Out of the 31,692 compounds in the database, 112 of these showed better binding energies than decanoic acid. Furthermore, 12 out of the 112 compounds showed highly promising ADMET and TOPKAT properties. Future studies involving in vitro or in vivo bioassays may be done to further confirm the therapeutic efficacy of these 12 compounds, which eventually may then lead to a novel class of anti-tuberculosis drugs.

Keywords: pharmacophore, molecular docking, lipoate protein ligase B (LipB), ADMET, TOPKAT

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Authors: Nina Penkova, Kalin Krumov, Liliana Zashcova, Ivan Kassabov

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The insulating glass units (IGU) are widely used in the advanced and renovated buildings in order to reduce the energy for heating and cooling. Rules for the choice of IGU to ensure energy efficiency and thermal comfort in the indoor space are well known. The existing of internal loads - gage or vacuum pressure in the hermetized gas space, requires additional attention at the design of the facades. The internal loads appear at variations of the altitude, meteorological pressure and gas temperature according to the same at the process of sealing. The gas temperature depends on the presence of coatings, coating position in the transparent multi-layer system, IGU geometry and space orientation, its fixing on the facades and varies with the climate conditions. An algorithm for modeling and numerical simulation of thermal fields and internal pressure in the gas cavity at insulating glass units as function of the meteorological conditions is developed. It includes models of the radiation heat transfer in solar and infrared wave length, indoor and outdoor convection heat transfer and free convection in the hermetized gas space, assuming the gas as compressible. The algorithm allows prediction of temperature and pressure stratification in the gas domain of the IGU at different fixing system. The models are validated by comparison of the numerical results with experimental data obtained by Hot-box testing. Numerical calculations and estimation of 3D temperature, fluid flow fields, thermal performances and internal loads at IGU in window system are implemented.

Keywords: insulating glass units, thermal loads, internal pressure, CFD analysis

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Authors: Hassan Manouzi

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We present in this paper a useful strategy to solve stochastic partial differential equations (SPDEs) involving stochastic coefficients. Using the Wick-product of higher order and the Wiener-Itˆo chaos expansion, the SPDEs is reformulated as a large system of deterministic partial differential equations. To reduce the computational complexity of this system, we shall use a decomposition-coordination method. To obtain the chaos coefficients in the corresponding deterministic equations, we use a least square formulation. Once this approximation is performed, the statistics of the numerical solution can be easily evaluated.

Keywords: least squares, wick product, SPDEs, finite element, wiener chaos expansion, gradient method

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Authors: Jozef Mindas, Jaroslav Skvarenina, Jana Skvareninova

Abstract:

Study of the effects of climate change on Norway Spruce (Picea abies) forests has mainly focused on the diversity of tree species diversity of tree species as a result of the ability of species to tolerate temperature and moisture changes as well as some effects of disturbance regime changes. The tree species’ diversity changes in spruce forests due to climate change have been analyzed via gap model. Forest gap model is a dynamic model for calculation basic characteristics of individual forest trees. Input ecological data for model calculations have been taken from the permanent research plots located in primeval forests in mountainous regions in Slovakia. The results of regional scenarios of the climatic change for the territory of Slovakia have been used, from which the values are according to the CGCM3.1 (global) model, KNMI and MPI (regional) models. Model results for conditions of the climate change scenarios suggest a shift of the upper forest limit to the region of the present subalpine zone, in supramontane zone. N. spruce representation will decrease at the expense of beech and precious broadleaved species (Acer sp., Sorbus sp., Fraxinus sp.). The most significant tree species diversity changes have been identified for the upper tree line and current belt of dwarf pine (Pinus mugo) occurrence. The results have been also discussed in relation to most important disturbances (wind storms, snow and ice storms) and phenological changes which consequences are little known. Special discussion is focused on biomass production changes in relation to carbon storage diversity in different carbon pools.

Keywords: biodiversity, climate change, Norway spruce forests, gap model

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Authors: Yuri S. Djikaev

Abstract:

A large subset of aqueous aerosols can be initially (immediately upon formation) coated with various organic amphiphilic compounds whereof the hydrophilic moieties are attached to the aqueous aerosol core while the hydrophobic moieties are exposed to the air thus forming a hydrophobic coating thereupon. We study the thermodynamics of water condensation on such an aerosol whereof the hydrophobic organic coating is being concomitantly processed by chemical reactions with atmospheric reactive species. Such processing (chemical aging) enables the initially inert aerosol to serve as a nucleating center for water condensation. The most probable pathway of such aging involves atmospheric hydroxyl radicals that abstract hydrogen atoms from hydrophobic moieties of surface organics (first step), the resulting radicals being quickly oxidized by ubiquitous atmospheric oxygen molecules to produce surface-bound peroxyl radicals (second step). Taking these two reactions into account, we derive an expression for the free energy of formation of an aqueous droplet on an organic-coated aerosol. The model is illustrated by numerical calculations. The results suggest that the formation of aqueous cloud droplets on such aerosols is most likely to occur via Kohler activation rather than via nucleation. The model allows one to determine the threshold parameters necessary for their Kohler activation. Numerical results also corroborate previous suggestions that one can neglect some details of aerosol chemical composition in investigating aerosol effects on climate.

Keywords: aqueous aerosols, organic coating, chemical aging, cloud condensation nuclei, Kohler activation, cloud droplets

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Authors: K. A. Sudjatmi, Endiah Puji Hastuti, Surip Widodo, Reinaldy Nazar

Abstract:

Any pretensions to stop the production of TRIGA fuel elements by TRIGA reactor fuel elements manufacturer should be anticipated by the operating agency of TRIGA reactor to replace the cylinder type fuel element with plate type fuel element, that available on the market. This away was performed the calculation on U3Si2Al fuel with uranium enrichment of 19.75% and a load level of 2.96 gU/cm3. Maximum power that can be operated on free convection cooling mode at the BANDUNG TRIGA reactor fuel plate was 600 kW. This study has been conducted thermalhydraulic characteristic calculation model of the reactor core power 2MW. BANDUNG TRIGA reactor core fueled plate type is composed of 16 fuel elements, 4 control elements and one irradiation facility which is located right in the middle of the core. The reactor core is cooled using a pump which is already available with flow rate 900 gpm. Analysis on forced convection cooling mode with flow from the top down from 10%, 20%, 30% and so on up to a 100% rate of coolant flow. performed using the COOLOD-N2 code. The calculations result showed that the 2 MW power with inlet coolant temperature at 37 °C and cooling rate percentage of 50%, then the coolant temperature, maximum cladding and meat respectively 64.96 oC, 124.81 oC, and 125.08 oC, DNBR (departure from nucleate boiling ratio)=1.23 and OFIR (onset of flow instability ratio)=1:00. The results are expected to be used as a reference for determining the power and cooling rate level of the BANDUNG TRIGA reactor core plate types fueled.

Keywords: TRIGA, COOLOD-N2, plate type fuel element, force convection, thermal hydraulic characteristic

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Authors: Anicet Dansou

Abstract:

Textile reinforced concrete (TRC)is increasingly used nowadays in various fields, in particular civil engineering, where it is mainly used for the reinforcement of damaged reinforced concrete structures. TRC is a composite material composed of multi- or uni-axial textile reinforcements coupled with a fine-grained cementitious matrix. The TRC composite is an alternative solution to the traditional Fiber Reinforcement Polymer (FRP) composite. It has good mechanical performance and better temperature stability but also, it makes it possible to meet the criteria of sustainable development better.TRCs are highly anisotropic composite materials with nonlinear hardening behavior; their macroscopic behavior depends on multi-scale mechanisms. The characterization of these materials through numerical simulation has been the subject of many studies. Since TRCs are multiscale material by definition, numerical multi-scale approaches have emerged as one of the most suitable methods for the simulation of TRCs. They aim to incorporate information pertaining to microscale constitute behavior, mesoscale behavior, and macro-scale structure response within a unified model that enables rapid simulation of structures. The computational costs are hence significantly reduced compared to standard simulation at a fine scale. The fine scale information can be implicitly introduced in the macro scale model: approaches of this type are called non-classical. A representative volume element is defined, and the fine scale information are homogenized over it. Analytical and computational homogenization and nested mesh methods belong to these approaches. On the other hand, in classical approaches, the fine scale information are explicitly introduced in the macro scale model. Such approaches pertain to adaptive mesh refinement strategies, sub-modelling, domain decomposition, and multigrid methods This research presents the main principles of numerical multiscale approaches. Advantages and limitations are identified according to several criteria: the assumptions made (fidelity), the number of input parameters required, the calculation costs (efficiency), etc. A bibliographic study of recent results and advances and of the scientific obstacles to be overcome in order to achieve an effective simulation of textile reinforced concrete in civil engineering is presented. A comparative study is further carried out between several methods for the simulation of TRCs used for the structural reinforcement of reinforced concrete structures.

Keywords: composites structures, multiscale methods, numerical modeling, textile reinforced concrete

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Authors: Ehsan Yari

Abstract:

In this paper, a numerical study of sheet cavitation has been performed on DTMB4119 and E779A marine propellers with the boundary element method. In propeller design, various parameters of geometry and fluid are incorporated. So a program is needed to solve the flow taking the whole parameters changing into account. The capability of analyzing the wetted and cavitation flow around propellers in steady, unsteady, uniform, and non-uniform conditions while decreasing computational time compared to numerical finite volume methods with acceptable precision are the characteristic features of the present method. Moreover, modifying the position of the detachment point and its corresponding potential value has been considered. Numerical results have been validated with experimental data, showing a good conformation.

Keywords: cavitation, BEM, DTMB4119, E779A

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