Search results for: ab-initio calculations

Authors: W. Nootcharin, S. Sujittra, K. Mayuso, K. Kornphimol, M. Rawiwan

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Silver has distinct antibacterial properties and has been used as a component of commercial products with many applications. An increasing number of commercial products cause risks of silver effects for human and environment such as the symptoms of Argyria and the release of silver to the environment. Therefore, the detection of silver in the aquatic environment is important. The colorimetric chemosensor is designed by the basic of ligand interactions with a metal ion, leading to the change of signals for the naked-eyes which are very useful method to this application. Dithizone ligand is considered as one of the effective chelating reagents for metal ions due to its high selectivity and sensitivity of a photochromic reaction for silver as well as the linear backbone of dithizone affords the rotation of various isomeric forms. The present study is focused on the conformation and interaction of silver ion and silver nanoparticles (AgNPs) with dithizone using density functional theory (DFT). The interaction parameters were determined in term of binding energy of complexes and the geometry optimization, frequency of the structures and calculation of binding energies using density functional approaches B3LYP and the 6-31G(d,p) basis set. Moreover, the interaction of silver–dithizone complexes was supported by UV–Vis spectroscopy, FT-IR spectrum that was simulated by using B3LYP/6-31G(d,p) and 1H NMR spectra calculation using B3LYP/6-311+G(2d,p) method compared with the experimental data. The results showed the ion exchange interaction between hydrogen of dithizone and silver atom, with minimized binding energies of silver–dithizone interaction. However, the result of AgNPs in the form of complexes with dithizone. Moreover, the AgNPs-dithizone complexes were confirmed by using transmission electron microscope (TEM). Therefore, the results can be the useful information for determination of complex interaction using the analysis of computer simulations.

Keywords: silver nanoparticles, dithizone, DFT, NMR

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Authors: Salwa M. Elmesallamy, Ahmed A. Farag, Magd M. Badr, Dalia S. Fathy, Ahmed Bakry, Mona A. El-Etre

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The term green environment is an international trend. It is become imperative to treat the corrosion of steel with a green coating to protect the environment. From the potential adverse effects of the traditional materials.A series of polybenzoxazine/henna composites (PBZ/henna), with different weight percent (3,5, and 7 wt % (of henna), were prepared for corrosion protection of carbon steel. The structures of the prepared composites were verified using FTIR analysis. The mechanical properties of the resins, such as adhesion, hardness, binding, and tensile strength, were also measured. It was found that the tensile strength increases by henna loading up to 25% higher than the tidy resin. The thermal stability was investigated by thermogravimetric analysis (TGA) the loading of lawsone (henna) molecules into the PBZ matrix increases the thermal stability of the composite. UV stability was tested by the UV weathering accelerator to examine the possibility that henna can also act as an aging UV stabilizer. The effect of henna content on the corrosion resistance of composite coatings was tested using potentiostatic polarization and electrochemical spectroscopy. The presence of henna in the coating matrix enhances the protection efficiency of polybenzoxazine coats. Increasing henna concentration increases the protection efficiency of composites. The quantum chemical calculations for polybenzoxazine/henna composites have resulted that the highest corrosion inhibition efficiency, has the highest EHOMO and lowest ELUMO; which is in good agreement with results obtained from experiments.

Keywords: polybenzoxazine, corrosion, green chemistry, carbon steel

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Authors: John R Evans, Sook-Ying Ho, Rey Chin

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This paper describes the research investigations orientated to the starting and propelling of a solid fuel rocket engine which operates as combined cycle propulsion system using three thrust pulses. The vehicle has been designed to minimise the cost of launching small number of Nano/Cube satellites into low earth orbits (LEO). A technology described in this paper is a ground-based launch propulsion system which starts the rocket vertical motion immediately causing air flow to enter the ramjet’s intake. Current technology has a ramjet operation predicted to be able to start high subsonic speed of 280 m/s using a liquid fuel ramjet (LFRJ). The combined cycle engine configuration is in many ways fundamentally different from the LFRJ. A much lower subsonic start speed is highly desirable since the use of a mortar to obtain the latter speed for rocket means a shorter launcher length can be utilized. This paper examines the means and has some performance calculations, including Computational Fluid Dynamics analysis of air-intake at suitable operational conditions, 3-DOF point mass trajectory analysis of multi-pulse propulsion system (where pulse ignition time and thrust magnitude can be controlled), etc. of getting a combined cycle rocket engine use in a single stage vehicle.

Keywords: combine cycle propulsion system, low earth orbit launch vehicle, computational fluid dynamics analysis, 3dof trajectory analysis

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Authors: Jeni A. Popescu, Sorin G. Tomescu, Valeriu A. Vilag

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The paper focuses on the potential methods of increasing the performance of a microturbine by combining additional elements available for utilization in a cogeneration plant. The activity is carried out within the framework of a project aiming to develop, manufacture and test a microturbine functional model with high potential in energetic industry utilization. The main goal of the analysis is to determine the parameters of the fluid flow passing through each section of the turbine, based on limited data available in literature for the focus output power range or provided by experimental studies, starting from a reference cycle, and considering different cycle options, including simple, intercooled and recuperated options, in order to optimize a small cogeneration plant operation. The studied configurations operate under the same initial thermodynamic conditions and are based on a series of assumptions, in terms of individual performance of the components, pressure/velocity losses, compression ratios, and efficiencies. The thermodynamic analysis evaluates the expected performance of the microturbine cycle, while providing a series of input data and limitations to be included in the development of the experimental plan. To simplify the calculations and to allow a clear estimation of the effect of heat transfer between fluids, the working fluid for all the thermodynamic evolutions is, initially, air, the combustion being modelled by simple heat addition to the system. The theoretical results, along with preliminary experimental results are presented, aiming for a correlation in terms of microturbine performance.

Keywords: cogeneration, microturbine, performance, thermodynamic analysis

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Authors: Ramune Kasperaviciene, Jurgita Motiejuniene, Dalia Venckiene

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Familiarising students with strategies for transferring cultural meanings (intertextual units, culture-specific idioms, culture-specific items, etc.) should be part of a comprehensive translator training programme. The present paper focuses on strategies for transferring such meanings into other languages and explores possibilities for introducing these methods and practice to translation students. The authors (university translation teachers) analyse the means of transferring cultural meanings from English into Lithuanian in a specific travel book, attribute these means to theoretically grounded strategies, and make calculations related to the frequency of adoption of specific strategies; translation students are familiarised with concepts and methods related to transferring cultural meanings and asked to put their theoretical knowledge into practice, i.e. interpret and translate certain culture-specific items from the same source text, and ground their decisions on theory; the comparison of the strategies employed by the professional translator of the source text (as identified by the authors of this study) and by the students is made. As a result, both students and teachers gain valuable experience, and new practices of conducting translation classes for a specific purpose evolve. Conclusions highlight the differences and similarities of non-professional and professional choices, summarise the possibilities for introducing methods of transferring cultural meanings to students, and round up with specific considerations of the impact of theoretical knowledge and the degree of experience on decisions made in the translation process.

Keywords: cultural meanings, culture-specific items, strategies for transferring cultural meanings, translator training

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Authors: Angel G. De Leon Hernandez

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A structure is defined as a physical system or, in certain cases, an arrangement of connected elements, capable of bearing certain loads. The structures are presented in every part of the daily life, e.g., in the designing of buildings, vehicles and mechanisms. The main goal of a structure designer is to develop a secure, aesthetic and maintainable system, considering the constraint imposed to every case. With the advances in the technology during the last decades, the capabilities of solving engineering problems have increased enormously. Nowadays the computers, play a critical roll in the structural analysis, pitifully, for university students the vast majority of these software are inaccessible due to the high complexity and cost they represent, even when the software manufacturers offer student versions. This is exactly the reason why the idea of developing a more reachable and easy-to-use computing tool. This program is designed as a tool for the university students enrolled in courser related to the structures analysis and designs, as a complementary instrument to achieve a better understanding of this area and to avoid all the tedious calculations. Also, the program can be useful for graduated engineers in the field of structural design and analysis. A graphical user interphase is included in the program to make it even simpler to operate it and understand the information requested and the obtained results. In the present document are included the theoretical basics in which the program is based to solve the structural analysis, the logical path followed in order to develop the program, the theoretical results, a discussion about the results and the validation of those results.

Keywords: stiffness matrix method, structural analysis, Matlab® applications, programming

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Authors: Anushaa A.

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In this work, silver nanoparticles (AgNP) were manufactured directly without harmful chemicals utilising methanol extract (SNLME) Solanum nigrume leaves. We are using nigrum leaf extract from Solanum, which converts silver nitrate to silver ions, for synthesization purposes. An examination of the AgNP produced was performed using ultraviolet (UV-VIS) spectroscopy, infrared spectroscopy (FTIR) transformed from Fourier and scanning electrons (SEM). Biological activity was also tested. UV-VIS has proven that biosynthesized AgNP exists (420-450 nm). The FTIR spectrum has been utilised to confirm the presence of different functional groups within the biomolecules, which are a nanoparticular capping agent and the spectroscopic and crystal nature of AgNP. The viability of the silver nanoparticles was evaluated using zeta potential calculations. Negative zeta potential of -33.4 mV demonstrated the stability of silver-nanoparticles. The morphology of AgNP was examined using a scanning electron microscope. Greenly generated AgNP showed significant anti-Staphylococcus aureus, Candida, and Escherichia coli action. The green AgNP demonstration indicated that the IC50 for the human teratocarcinoma cell line was 29.24 μg/ml during 24 hours of therapy (PA1 Ovarian cell line). The dose-dependent effects were reported in both antibacterial and cytotoxicity assays and as an effective agent. Finally, the findings of this research showed that silver nanoparticles generated might serve as a viable therapeutic agent to combat microorganisms killing and curing cancer.

Keywords: antimicrobial activity, PA1 ovarian cancer cell line, silver nanoparticles, Solanum nigrum

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Authors: Jiazhen Liao, Xiaolan Zeng

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A series of BiOCl nanoplates with different oxygen vacancies (OVs) concentrations were successfully synthesized via a facile solvothermal method. The concentration of OVs of BiOCl can be tuned by the ratios of water/ethylene glycol. Such nanoplates containing oxygen vacancies served as an efficient visible-light-driven photocatalyst for NO oxidation. Compared with pure BiOCl, the enhanced photocatalytic performance was mainly attributed to the introduction of OVs, which greatly enhanced light absorption, promoted electron transfer, activated oxygen molecules. The present work could provide insights into the understanding of the role of OVs in photocatalysts for reference. Combined with characterization analysis, such as XRD（X-ray diffraction）, XPS（X-ray photoelectron spectroscopy), TEM（Transmission Electron Microscopy）, PL（Fluorescence Spectroscopy）, and DFT (Density Functional Theory) calculations, the effect of vacancies on photoelectrochemical properties of BiOCl photocatalysts are shown. Furthermore, the possible reaction mechanisms of photocatalytic NO oxidation were also revealed. According to the results of in situ DRIFTS （ Diffused Reflectance Infrared Fourier Transform Spectroscopy）, various intermediates were produced during different time intervals of NO photodegradation. The possible pathways are summarized below. First, visible light irradiation induces electron-hole pairs on the surface of OV-BOC (BiOCl with oxygen vacancies). Second, photogenerated electrons form superoxide radical with the contacted oxygen. Then, the NO molecules adsorbed on the surface of OV-BOC are attacked by superoxide radical and form nitrate instead of NO₂ (by-products). Oxygen vacancies greatly improve the photocatalytic oxidation activity of NO and effectively inhibit the production of harmful by-products during the oxidation of NO.

Keywords: OVs-BiOCl nanoplate, oxygen vacancies, NO oxidation, photocatalysis

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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: 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: 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: 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: 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: 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: 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: Mouhamadou Diop, Mohamed I. Hassan

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Molten metallic flow in metallurgical plant is highly turbulent and presents a complex coupling with heat transfer, phase transfer, chemical reaction, momentum transport, etc. Molten silicon flow has significant effect in directional solidification of multicrystalline silicon by affecting the temperature field and the emerging crystallization interface as well as the transport of species and impurities during casting process. Owing to the complexity and limits of reliable measuring techniques, computational models of fluid flow are useful tools to study and quantify these problems. The overall objective of this study is to investigate the potential of a traveling magnetic field for an efficient operating control of the molten metal flow. A multidimensional numerical model will be developed for the calculations of Lorentz force, molten metal flow, and the related phenomenon. The numerical model is implemented in a laboratory-scale silicon crystallization furnace. This study presents the potential of traveling magnetic field approach for an efficient operating control of the molten flow. A numerical model will be used to study the effects of magnetic force applied on the molten flow, and their interdependencies. In this paper, coupled and decoupled, steady and unsteady models of molten flow and crystallization interface will be compared. This study will allow us to retrieve the optimal traveling magnetic field parameter range for crystallization furnaces and the optimal numerical simulations strategy for industrial application.

Keywords: multidimensional, numerical simulation, solidification, multicrystalline, traveling magnetic field

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Authors: Hassan Gholibeigian, Kazem Gholibeigian

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In this paper, our goal is determination of loading versus time in crust. For this goal, we present a computational procedure to propose a cumulative strain energy time profile which can be used to predict the approximate location and time of the next major earthquake (M > 4.5) along a specific fault, which we believe, is more accurate than many of the methods presently in use. In the coming pages, after a short review of the research works presently going on in the area of earthquake analysis and prediction, earthquake mechanisms in both the jerk and sequence earthquake direction is discussed, then our computational procedure is presented using differential equations of equilibrium which govern the nonlinear dynamic response of a system of finite elements, modified with an extra term to account for the jerk produced during the quake. We then employ Von Mises developed model for the stress strain relationship in our calculations, modified with the addition of an extra term to account for thermal effects. For calculation of the strain energy the idea of Pulsating Mantle Hypothesis (PMH) is used. This hypothesis, in brief, states that the mantle is under diurnal cyclic pulsating loads due to unbalanced gravitational attraction of the sun and the moon. A brief discussion is done on the Denali fault as a case study. The cumulative strain energy is then graphically represented versus time. At the end, based on some hypothetic earthquake data, the final results are verified.

Keywords: pulsating mantle hypothesis, inner core’s dislocation, outer core’s bulge, constitutive model, transient hydro-magneto-thermo-mechanical load, diurnal stress, jerk, fault behaviour

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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: Jozef Mindas, Jaroslav Skvarenina, Jana Skvareninova

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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

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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

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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: Keerthie Dissanayake, Chandrika Jayasinghe, Priyani Wanigasekara, Jayampathy Dissanayake, Ajith Sominanda

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The routine use of Disease Activity Score-28 (DAS28) to assess the disease activity in rheumatoid arthritis (RA) is limited due to its dependency on laboratory investigations and the complex calculations involved. In contrast, the clinical disease activity index (CDAI) is simple to calculate, which makes the "treat to target" strategy for the management of RA more practical. We aimed to assess the validity of CDAI compared to DAS28 in RA patients in Sri Lanka. A total of 103 newly diagnosed RA patients were recruited, and their disease activity was calculated using DAS 28 and CDAI during the first visit to the clinic (0 months) and re-assessed at 4 and 9 months of the follow-up visits. The validity of the CDAI, compared to DAS 28, was evaluated. Patients had a female preponderance (6:1) and a short symptom duration (mean = 6.33 months). The construct validity of CDAI, as assessed by Cronbach's α test, was 0.868. Convergent validity was assessed by correlation and Kappa statistics. Strong positive correlations were observed between CDAI and DAS 28 at the baseline (0 months), 4, and 9 months of evaluation (Spearman's r = 0.9357, 0.9354, 0.9106, respectively). Moderate-good inter-rater agreements between the DAS-28 and CDAI were observed (Weighted kappa of 0.660, 0.519, and 0.741 at 0, 4, and 9 months respectively). Discriminant validity, as assessed by ROC curves at 0, 4th, and 9th months of the evaluation, showed the area under the curve (AUC) of 0.958, 0.985, and 0.914, respectively. The suggested cut-off points for different CDAI disease activity categories according to ROC curves were ≤ 2 (Remission), >2 to ≤ 5 (low), >5 to ≤ 18 (moderate), > 18 (high). These findings indicate that the CDAI has good concordance with DAS 28 in assessing the disease activity in RA patients in this study sample.

Keywords: rheumatoid arthritis, CDAI, disease activity, Sri Lanka, validation

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Authors: Vartan Ahrens Kayayan, Mattias Gustafsson, Erik Dotzauer

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The European Union is introducing the positive energy district concept, which has the goal to reduce overall carbon dioxide emissions. Other studies have already mapped the make-up of such districts, and reviewed their definitions and where they are positioned. The Swedish energy system is unique compared to others in Europe, due to the implementation of low-carbon electricity and heat energy sources and high uptake of district heating. The goal for this paper is to start the discussion about how the concept of positive energy districts can best be applied to the Swedish context and meet their mitigation goals. To explore how these differences impact the formation of positive energy districts, two cases were analyzed for their methods and how these integrate into the Swedish energy system: a district in Uppsala with a focus on energy and another in Helsingborg with a focus on climate. The case in Uppsala uses primary energy calculations which can be critisied but take a virtual border that allows for its surrounding system to be considered. The district in Helsingborg has a complex methodology for considering the life cycle emissions of the neighborhood. It is successful in considering the energy balance on a monthly basis, but it can be problematized in terms of creating sub-optimized systems due to setting tight geographical constraints. The discussion of shaping the definitions and methodologies for positive energy districts is taking place in Europe and Sweden. We identify three pitfalls that must be avoided so that positive energy districts meet their mitigation goals in the Swedish context. The goal of pushing out fossil fuels is not relevant in the current energy system, the mismatch between summer electricity production and winter energy demands should be addressed, and further implementations should consider collaboration with the established district heating grid.

Keywords: positive energy districts, energy system, renewable energy, European Union

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Authors: Mohammed A. Elhaj, Jamal S. Yassin

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In the present time, energy crises are considered a severe problem across the world. For the protection of global environment and maintain ecological balance, energy saving is considered one of the most vital issues from the view point of fuel consumption. As the industrial sectors everywhere continue efforts to improve their energy efficiency, recovering waste heat losses provides an attractive opportunity for an emission free and less costly energy resource. In the other hand the using of solar energy has become more insistent particularly after the high gross of prices and running off the conventional energy sources. Therefore, it is essential that we should endeavor for waste heat recovery as well as solar energy by making significant and concrete efforts. For these reasons this investigation is carried out to study and analyze the performance of a power plant working by a combined cycle in which Heat Recovery System Generator (HRSG) gets its energy from the waste heat of a gas turbine unit. Evaluation of the performance of the plant is based on different thermal efficiencies of the main components in addition to the second law analysis considering the exergy destructions for the whole components. The contribution factors including the solar as well as the wasted energy are considered in the calculations. The final results have shown that there is significant exergy destruction in solar concentrator and the combustion chamber of the gas turbine unit. Other components such as compressor, gas turbine, steam turbine and heat exchangers having insignificant exergy destruction. Also, solar energy can contribute by about 27% of the input energy to the plant while the energy lost with exhaust gases can contribute by about 64% at maximum cases.

Keywords: solar energy, environment, efficiency, waste heat, steam generator, performance, exergy destruction

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Authors: David Ryan, Martin Breugst, Turlough Downes, Peter A. Byrne, Gerard P. McGlacken

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An ambident nucleophile is a nucleophile that possesses two or more distinct nucleophilic sites that are linked through resonance and are effectively “in competition” for reaction with an electrophile. Examples include enolates, pyridone anions, and nitrite anions, among many others. Reactions of ambident nucleophiles and electrophiles are extremely prevalent at all levels of organic synthesis. The principle of hard and soft acids and bases (the “HSAB principle”) is most commonly cited in the explanation of selectivities in such reactions. Although this rationale is pervasive in any discussion on ambident reactivity, the HSAB principle has received considerable criticism. As a result, the principle’s supplantation has become an area of active interest in recent years. This project focuses on developing a model for rationalizing ambident reactivity. Presented here is an approach that incorporates computational calculations and experimental kinetic data to construct Gibbs energy profile diagrams. The preferred site of alkylation of nitrite anion with a range of ‘hard’ and ‘soft’ alkylating agents was established by ¹H NMR spectroscopy. Pseudo-first-order rate constants were measured directly by ¹H NMR reaction monitoring, and the corresponding second-order constants and Gibbs energies of activation were derived. These, in combination with computationally derived standard Gibbs energies of reaction, were sufficient to construct Gibbs energy wells. By representing the ambident system as a series of overlapping Gibbs energy wells, a more intuitive picture of ambident reactivity emerges. Here, previously unexplained switches in reactivity in reactions involving closely related electrophiles are elucidated.

Keywords: ambident, Gibbs, nucleophile, rates

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Authors: M. Taheri Tehrani, H. Ajorloo

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In this paper, an intelligent multi-agent framework is developed for each router in which agents have two vital functionalities, traffic shaping and buffer allocation and are positioned in the ports of the routers. With traffic shaping functionality agents shape the traffic forward by dynamic and real time allocation of the rate of generation of tokens in a Token Bucket algorithm and with buffer allocation functionality agents share their buffer capacity between each other based on their need and the conditions of the network. This dynamic and intelligent framework gives this opportunity to some ports to work better under burst and more busy conditions. These agents work intelligently based on Reinforcement Learning (RL) algorithm and will consider effective parameters in their decision process. As RL have limitation considering much parameter in its decision process due to the volume of calculations, we utilize our novel method which invokes Principle Component Analysis (PCA) on the RL and gives a high dimensional ability to this algorithm to consider as much as needed parameters in its decision process. This implementation when is compared to our previous work where traffic shaping was done without any sharing and dynamic allocation of buffer size for each port, the lower packet drop in the whole network specifically in the source routers can be seen. These methods are implemented in our previous proposed intelligent simulation environment to be able to compare better the performance metrics. The results obtained from this simulation environment show an efficient and dynamic utilization of resources in terms of bandwidth and buffer capacities pre allocated to each port.

Keywords: principal component analysis, reinforcement learning, buffer allocation, multi- agent systems

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Authors: Nabaouia.Maktouf, Ali Ben Moussa, Saïd Turki

Abstract:

This paper discusses the effect of an attached flexible membrane on the control of fluid around a circular cylinder. A parametric study has been investigated for different positions, sizes, modes as well as frequencies of oscillation of the flexible membrane. The numerical investigation was conducted for a Reynolds number equal to 150 using the commercial code Fluent 16.0 and parallel calculation into 4 processors. The motion of the flexible membrane was managed by the dynamic mesh and compiled into Fluent as a user-defined function. The first part of this paper discusses the effect of changing the position of a flexible membrane sized 8° as an angle of aperture on the aerodynamic coefficients. Results show that the flexible membrane placed at 110° from the stagnation point presents more non-linearity on the behavior of the drag coefficient compared to the drag behavior when placed at 180°, relative to the stagnation point. The effect of the size of the flexible surface was studied for the corresponding angles of aperture: 32° and 42°, respectively. The effect of modes (modes 1, 2, and 3) of vibrations has been investigated at a constant frequency of vibration f=2Hz for angles 32° and 42°. All the calculations have been done with a constant amplitude A =0.001m. A non-linearity of the drag coefficient was clearly observed for all the sizes, modes as well as frequencies of excitation. The Fast Fourier transformation shows the appearance of the natural shedding frequency and the multiples of the frequency of excitation. An increase in the modes of oscillation leads to a more linear behavior of the drag coefficient.

Keywords: fluid flow control, numerical simulation, dynamic mesh, aerodynamic forces, flexible membrane

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