Search results for: molecular simulations

Authors: Arleta Rifati Nixha, Mustafa Arslan, Adem Ergün, Nahit Gencer

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Polyphenol oxidase (PPO), sometimes referred to as phenol oxidase, catecholase, phenolase, catechol oxidase, or even tyrosinase, is considered to be an o-dipenol. PPO (EC 1.14.18.1), a multifunctional copper containing enzyme, is widely distributed in nature. It catalyzes two distinct reactions of melanin synthesis: a hydroxylation of monophenols to o-diphenols (monophenolase activity) and an oxidation of o-diphenols to o-quinones (diphenolase activity), both using molecular oxygen. Additionaly, investigation demonstrated that various dermatological disorders, such as age spots and freckle, were caused by the accumulation of an excessive level of epidermal pigmentation. Tyrosinase has also been linked to Parkinson’s and other neurodegenerative diseases. Nitrogen heterocycles have received a great deal of attention in the literature because of biological properties. Especially, among these heterocyclic systems, pyridine containing compounds have been the subject of expanding research efforts in heteroaromatic and biological chemistry. The pyrido [2,3-d] pyrimidine heterocycles, which are those annelated to a pyrimidine ring, are important because of their wide range of biological and pharmaceutical applications (i.e., bronchodilators, vasodilators) and their anti-allergic, cardiotonic, antihypertensive, and hepatoprotective activities. In this study series of 12 new carbazole substituted pyridopyrimidine urea(thiourea) derivatives were synthesized and evaluated effect on PPO. Additionally, we presented structure-activity relationship analyses and theoretical calculations of the compounds.

Keywords: carbazole, pyridopyrimidine, urea, thiourea, tyrosinase inhibitors

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Authors: Disha Gupta

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The aim of this research is to conduct X-ray and e-beam characterization techniques on lithium-ion battery materials for the improvement of battery performance. The key characterization techniques employed are the synchrotron X-ray Absorption Spectroscopy (XAS) combined with X-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM) to obtain a more holistic approach to understanding material properties. This research effort provides additional battery characterization knowledge that promotes the development of new cathodes, anodes, electrolyte and separator materials for batteries, hence, leading to better and more efficient battery performance. Both ex-situ and in-situ synchrotron experiments were performed on LiFePO₄, one of the most common cathode material, from different commercial sources and their structural analysis, were conducted using Athena/Artemis software. This analysis technique was then further extended to study other cathode materials like LiMnxFe(₁₋ₓ)PO₄ and even some sulphate systems like Li₂Mn(SO₄)₂ and Li₂Co0.5Mn₀.₅ (SO₄)₂. XAS data were collected for Fe and P K-edge for LiFePO4, and Fe, Mn and P-K-edge for LiMnxFe(₁₋ₓ)PO₄ to conduct an exhaustive study of the structure. For the sulphate system, Li₂Mn(SO₄)₂, XAS data was collected at both Mn and S K-edge. Finite Difference Method for Near Edge Structure (FDMNES) simulations were also conducted for various iron, manganese and phosphate model compounds and compared with the experimental XANES data to understand mainly the pre-edge structural information of the absorbing atoms. The Fe K-edge XAS results showed a charge compensation occurring on the Fe atom for all the differently synthesized LiFePO₄ materials as well as the LiMnxFe(₁₋ₓ)PO₄ systems. However, the Mn K-edge showed a difference in results as the Mn concentration changed in the materials. For the sulphate-based system Li₂Mn(SO₄)₂, however, no change in the Mn K-edge was observed, even though electrochemical studies showed Mn redox reactions.

Keywords: li-ion batteries, electrochemistry, X-ray absorption spectroscopy, XRD

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Authors: Olga Biedova, Victoria Steblovskaya, Kai Wallbaum

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In the current capital market environment, investors constantly face the challenge of finding a successful and stable investment mechanism. Highly volatile equity markets and extremely low bond returns bring about the demand for sophisticated yet reliable risk management strategies. Investors are looking for risk management solutions to efficiently protect their investments. This study compares a classic Constant Proportion Portfolio Insurance (CPPI) strategy to a Volatility Target portfolio insurance (VTPI). VTPI is an extension of the well-known Option Based Portfolio Insurance (OBPI) to the case where an embedded option is linked not to a pure risky asset such as e.g., S&P 500, but to a Volatility Target (VolTarget) portfolio. VolTarget strategy is a recently emerged rule-based dynamic asset allocation mechanism where the portfolio’s volatility is kept under control. As a result, a typical VTPI strategy allows higher participation rates in the market due to reduced embedded option prices. In addition, controlled volatility levels eliminate the volatility spread in option pricing, one of the frequently cited reasons for OBPI strategy fall behind CPPI. The strategies are compared within the framework of the stochastic dominance theory based on numerical simulations, rather than on the restrictive assumption of the Black-Scholes type dynamics of the underlying asset. An extended comparative quantitative analysis of performances of the above investment strategies in various market scenarios and within a range of input parameter values is presented.

Keywords: CPPI, portfolio insurance, stochastic dominance, volatility target

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Authors: Rishi Agarwal

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Digital twins are emerging as a strong technology used to imitate and monitor physical objects digitally in real time across sectors. It is not only dealing with the digital space, but it is also actuating responses in the physical space in response to the digital space processing like storage, modeling, learning, simulation, and prediction. This paper explores the application of digital twins for enhancing physical security in retail stores. The retail sector still relies on outdated physical security practices like manual monitoring and metal detectors, which are insufficient for modern needs. There is a lack of real-time data and system integration, leading to ineffective emergency response and preventative measures. As retail automation increases, new digital frameworks must control safety without human intervention. To address this, the paper proposes implementing an intelligent digital twin framework. This collects diverse data streams from in-store sensors, surveillance, external sources, and customer devices and then Advanced analytics and simulations enable real-time monitoring, incident prediction, automated emergency procedures, and stakeholder coordination. Overall, the digital twin improves physical security through automation, adaptability, and comprehensive data sharing. The paper also analyzes the pros and cons of implementation of this technology through an Emerging Technology Analysis Canvas that analyzes different aspects of this technology through both narrow and wide lenses to help decision makers in their decision of implementing this technology. On a broader scale, this showcases the value of digital twins in transforming legacy systems across sectors and how data sharing can create a safer world for both retail store customers and owners.

Keywords: digital twin, retail store safety, digital twin in retail, digital twin for physical safety

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Authors: Noah G. Akhimien, Eshrar Latif

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The natural environment is in need for an urgent rescue due to dilapidation and recession of resources. Passive design strategies have proven to be one of the effective ways to reduce CO₂ emissions and to improve building performance. On the other hand, there is a huge drop in material availability due to poor recycling culture. Consequently, building waste pose environmental hazard due to unrecycled building materials from construction and deconstruction. Buildings are seen to be material banks for a circular economy, therefore incorporating circular economy into passive housing will not only safe guide the climate but also improve resource efficiency. The study focuses on incorporating a circular economy in passive design strategies for an affordable energy and resource efficient residential building in Nigeria. Carbon dioxide (CO₂) concentration is still on the increase as buildings are responsible for a significant amount of this emission globally. Therefore, prompt measures need to be taken to combat the effect of global warming and associated threats. Nigeria is rapidly growing in human population, resources on the other hand have receded greatly, and there is an abrupt need for recycling even in the built environment. It is necessary that Nigeria responds to these challenges effectively and efficiently considering building resource and energy. Passive design strategies were assessed using simulations to obtain qualitative and quantitative data which were inferred to case studies as it relates to the Nigeria climate. Building materials were analysed using the ReSOLVE model in order to explore possible recycling phase. This provided relevant information and strategies to illustrate the possibility of circular economy in passive buildings. The study offers an alternative approach, as it is the general principle for the reworking of an economy on ecological lines in passive housing and by closing material loops in circular economy.

Keywords: building, circular, efficiency, environment, sustainability

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Authors: Harish Rajak, Preeti Patel

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The application of histone deacetylase inhibitors is a well-known strategy in prevention of cancer which shows acceptable preclinical antitumor activity due to its ability of growth inhibition and apoptosis induction of cancer cell. Molecular docking were performed using Histone Deacetylase protein (PDB ID:1t69) and prepared series of hydroxamic acid based HDACIs. On the basis of docking study, it was predicted that compound 1 has significant binding interaction with HDAC protein and three hydrogen bond interactions takes place, which are essential for antitumor activity. On docking, most of the compounds exhibited better glide score values between -8 to -10 which is close to the glide score value of suberoylanilide hydroxamic acid. The pharmacophore hypotheses were developed using e-pharmacophore script and phase module. The 3D-QSAR models provided a good correlation between predicted and actual anticancer activity. Best QSAR model showed Q2 (0.7974), R2 (0.9200) and standard deviation (0.2308). QSAR visualization maps suggest that hydrogen bond acceptor groups at carbonyl group of cap region and hydrophobic groups at ortho, meta, para position of R9 were favorable for HDAC inhibitory activity. We established structure activity correlation using docking, pharmacophore modeling and atom based 3D QSAR model for hydroxamic acid based HDACIs.

Keywords: HDACIs, QSAR, e-pharmacophore, docking, suberoylanilide hydroxamic acid

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Authors: Nagwa Mourad Abdelazeem, Marwa El-hussieny

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Multicomponent reactions (MCRs), one-pot reactions form products from more than two different starting compounds. (MCRs) are ideal reaction systems leading to high structural diversity and molecular complexity through a single transformation. (MCRs) have a lot of advantage such as higher yield, less waste generation, use of readily available starting materials and high atom. (MCRs) provide a rapid process for efficient synthesis of key structures in discovery of drug on the other hand silica sulfuric acid (SSA) has been used as an efficient heterogeneous catalyst for many organic transformations. (SSA) is low cost, ease of preparation, catalyst recycling, and ease of handling, so in this article we used 2-(thiophen-2-yl)-1H-indole, N-substituted anilines and aldehyde in the presence of silica sulfuric acid (SSA) as a catalyst in water as solvent at room temperature to prepare 3,3'-(phenylmethylene)bis(2-(thiophen-2-yl)-1H-indole) and N-methyl-4-(phenyl(2-(thiophen-2-yl)-1H-indol-3-yl)methyl)aniline derivatives Via one-pot reaction. Compound 2-(thiophen-2-yl)-1H-indole belongs to the ubiquitous class of indoles which enjoy broad synthetic, biological and industrial applications ]. Cancer is considered the first or second most common reason of death all through the world. So the synthesized compounds will be tested as anticancer. We expected the synthesized compounds will give good results comparison to the reference drug.

Keywords: aldehydes, aza-friedel-crafts reaction, indole, multicomponent reaction

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Authors: Magdalena Wilk-Kozubek, Jakub Pawłów, Maciej Czajkowski, Maria Zdończyk, Katarzyna Ślepokura, Joanna Cybińska

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Thermochromic materials belong to the family of intelligent materials that change their color in response to temperature changes; this ability is called thermochromism. Thermochromic behavior can be displayed by both isolated compounds and multicomponent mixtures. Fluoran leuco dye-based mixtures are well-known thermochromic systems used, for example, in heat-sensitive FAX paper. Weak acids often serve as color developers for such systems. As the temperature increases, the acids melt, and the mixtures become colored. The objective of this research is to determine the influence of acids showing a liquid crystalline nematic phase on the development of the fluoran dye. For this purpose, fluoran-based mixtures with 4-n-alkylbenzoic acids were prepared. The mixtures are colored at room temperature, but they become colorless upon the melting of the acids. The melting of acids is associated not only with a change in the color of the mixtures but also with a change in their emission color. Phase transitions were investigated by temperature-dependent powder X-ray diffraction and differential scanning calorimetry; nematic phases were visualized by polarized optical microscopy, and color and emission changes were studied by UV-Vis diffuse reflectance and photoluminescence spectroscopies, respectively. When 4-n-alkylbenzoic acids are used as color developers, the fluoran-based mixtures become colorless after the melting of the acids. This is because the melting of acids is accompanied by the transition from the crystalline phase to the nematic phase, in which the molecular arrangement of the acids does not allow the fluoran dye to be developed.

Keywords: color developer, leuco dye, liquid crystal, thermochromism

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Authors: Bahattin Abay

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Thin film of polycyclic aromatic hydrocarbon rubrene, C₄₂H₂₈ (5,6,11,12-tetraphenyltetracene), has been surfaced on Moderately Doped (MD) n-InP substrate as an interfacial layer by means of spin coating technique for the electronic modification of Au/MD n-InP structure. Ex situ annealing has been carried out at 150 °C for three minutes under a brisk flow of nitrogen for the better adhesion of the deposited film with the substrate surface. Room temperature electrical characterization has been performed on the C₄₂H₂₈/MD n-InP hybrid junctions by current-voltage (I-V) and capacitance-voltage (C-V) measurement in the dark. It has been seen that the C₄₂H₂₈/MD n-InP structure demonstrated extraordinary rectifying behavior. An effective barrier height (BH) as high as 0.743 eV, along with an ideality factor very close to unity (n=1.203), has been achieved for C₄₂H₂₈/n-InP organic/inorganic device. A thin C₄₂H₂₈ interfacial layer between Au and MD n-InP also reduce the reverse leakage current by almost four orders of magnitude and enhance the BH about 0.278 eV. This good performance of the device is ascribed to the passivation effect of organic interfacial layer between Au and n-InP. By using C-V measurement, in addition, the value of BH of the C₄₂H₂₈/n-InP organic/inorganic hybrid junctions have been obtained as 0.796 eV. It has been seen that both of the BH value (0.743 and 0.796 eV) for the organic/inorganic hybrid junction obtained I-V and C-V measurement, respectively are significantly larger than that of the conventional Au/n-InP structure (0.465 and 0.503 eV). It was also seen that the device had good sensitivity to the light under 100 mW/cm² illumination conditions. The obtained results indicated that modification of the interfacial potential barrier for Metal/n-InP junctions might be attained using polycyclic aromatic hydrocarbon thin interlayer C₄₂H₂₈.

Keywords: I-V and C-V measurements, heterojunction, n-InP, rubrene, surface passivation

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Authors: Lian Song, Shao-Bo Kang, Bo Yang

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Concrete filled steel tubular (CFST) structure has been widely used in construction practices due to its superior performances under various loading conditions. However, limited studies are available when this type of structure is subjected to impact or explosive loads. Current methods in relevant design codes are not specific for preventing progressive collapse of CFST structures. Therefore, it is necessary to carry out numerical simulations on CFST structure under impact loads. In this study, finite element analyses are conducted on the mechanical behaviour of composite frames which composed of CFST columns and steel beams subject to impact loading. In the model, CFST columns are simulated using finite element software ABAQUS. The model is verified by test results of solid and hollow CFST columns under lateral impacts, and reasonably good agreement is obtained through comparisons. Thereafter, a multi-scale finite element modelling technique is developed to evaluate the behaviour of a five-storey three-span planar composite frame. Alternate path method and direct simulation method are adopted to perform the dynamic response of the frame when a supporting column is removed suddenly. In the former method, the reason for column removal is not considered and only the remaining frame is simulated, whereas in the latter, a specific impact load is applied to the frame to take account of the column failure induced by vehicle impact. Comparisons are made between these two methods in terms of displacement history and internal force redistribution, and design recommendations are provided for the design of CFST structures under impact loads.

Keywords: planar composite frame, collapse analysis, impact loading, direct simulation method, alternate path method

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Authors: João F. A. Martos, Felipe J. Costa, Sergio N. P. Laiton, Bruno C. Lima, Israel S. Rêgo, Paulo P. G. Toro

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Nowadays, the scramjet is a topic that has attracted the attention of several scientific communities (USA, Australia, Germany, France, Japan, India, China, Russia), that are investing in this in this type of propulsion system due its interest to facilitate access to space and reach hypersonic speed, who have invested in this type of propulsion due to the interest in facilitating access to space. The Brazilian hypersonic scramjet aerospace vehicle 14-X B is a technological demonstrator of a hypersonic airbreathing propulsion system based on the supersonic combustion (scramjet) intended to be tested in flight into the Earth's atmosphere at 30 km altitude and Mach number 7. The 14-X B has been designed at the Prof. Henry T. Nagamatsu Laboratory of Aerothermodynamics and Hypersonics of the Institute for Advanced Studies (IEAv) in Brazil. The IEAv Hypersonic Shock Tunnel, named T3, is a ground-test facility able to reproduce the flight conditions as the Mach number as well as pressure and temperature in the test section close to those encountered during the test flight of the vehicle 14-X B into design conditions. A 1-m long stainless steel 14-X B model was experimentally investigated at T3 Hypersonic Shock Tunnel, for freestream Mach number 7. Static pressure measurements along the lower surface of the 14-X B model, along with high-speed schlieren photographs taken from the 5.5° leading edge and the 14.5° deflection compression ramp, provided experimental data that were compared to the analytical-theoretical solutions and the computational fluid dynamics (CFD) simulations. The results show a good qualitative agreement, and in consequence demonstrating the importance of these methods in the project of the 14-X B hypersonic aerospace vehicle.

Keywords: 14-X, CFD, hypersonic, hypersonic shock tunnel, scramjet

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Authors: Srinivasapriyan Vijayan

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Phenol is one of the most vital chemical in industry. Nowadays, phenol production is based upon the three-step cumene process, which involves a hazardous cumene hydroperoxide intermediate and produces nearly equimolar amounts of acetone as a coproduct. An attractive route in phenol production is the direct one-step selective hydroxylation of benzene using eco-friendly oxidants such as O2, N2O, and H2O2. In particular, the direct hydroxylation of benzene to form phenol with O2 has recently attracted extensive research attention because this process is green clean and eco-friendly. However, most of the catalytic systems involving O2 have a low rate of hydroxylation because the direct introduction of hydroxyl functionality into benzene is challenging. Almost all the developed catalytic systems require an elevated temperature and suffer from low conversion because of the notoriously low reactivity of aromatic C–H bonds. Moreover, increased reactivity of phenol relative to benzene makes the selective oxidation of benzene to phenol very difficult, especially under heating conditions. Hollow spheres, a very fascinating class of materials with good permeation and low density, highly monodisperse MOF hollow sandwich spheres have been rationally synthesized using monodisperse polystyrene (PS) nanoparticles as templates through a versatile step-by-step self-assembly strategy. So, our findings could pave the way toward highly efficient nonprecious catalysts for low-temperature oxidation reactions in heterogeneous catalysis. Because it is easy post-reaction separation, its cheap, green and recyclable.

Keywords: benzene hydroxylation, Fe-based metal organic frameworks, molecular oxygen, phenol

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Authors: Syed Muhammad Basit Ali, Usama Saleem, Irtiza Ali

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Internal combustion engines have been pioneers in the aviation industry, use of piston engines for aircraft propulsion, from propeller-driven bi-planes to turbo-prop, commercial, and cargo airliners. To provide an adequate amount of thrust piston engine rotates the propeller at a specific rpm, allowing enough mass airflow. Thrust is the only forward-acting force of an aircraft that helps heavier than air bodies to fly, depending on the mathematical model and variables included in that with the correct measurement. Test-benches have been a bench-mark in the aerospace industry to analyse the results before a flight, having paramount significance in reliability and safety engineering, depending on the mathematical model and variables included in that with the correct measurement. Calculation of thrust from a piston engine also depends on environmental changes, the diameter of the propeller, and the density of air. The project would be centered on piston engines used in the aviation industry for light aircraft and UAVs. A static thrust test bench involves various units, each performing a designed purpose to monitor and display. Static thrust tests are performed on the ground, and safety concerns hold paramount importance. The execution of this study involves research, design, manufacturing, and results based on reverse engineering initiating from virtual design, analytical analysis, and simulations. The final evaluation of results gathered from various methods such as co-relation between conventional mass-spring and digital loadcell. On average, we received 17.5kg of thrust (25+ engine run-ups – around 40 hours of engine run), only 10% deviation from analytically calculated thrust –providing 90% accuracy.

Keywords: aviation, aeronautics, static thrust, test bench, aircraft maintenance

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Authors: Srishti Sinha, Deepti Tikariha, Kallol K. Ghosh

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Over the past few decades protein-surfactant interactions have been a subject of extensive studies as they are of great importance in wide variety of industries, biological, pharmaceutical and cosmetic systems. Protein-surfactant interactions have been explored the effect of surfactants on structure of protein in the form of solubilization and denaturing or renaturing of protein. Globular proteins are frequently used as functional ingredients in healthcare and pharmaceutical products, due to their ability to catalyze biochemical reactions, to be adsorbed on the surface of some substance and to bind other moieties and form molecular aggregates. One of the most widely used globular protein is bovine serum albumin (BSA), since it has a well-known primary structure and been associated with the binding of many different categories of molecules, such as dyes, drugs and toxic chemicals. Protein−surfactant interactions are usually dependent on the surfactant features. Most of the research has been focused on single-chain surfactants. More recently, the binding between proteins and dimeric surfactants has been discussed. In present study interactions of one dimeric surfactant Butanediyl-1,4-bis (dimethylhexadecylammonium bromide) (16-4-16, 2Br-) and the corresponding single-chain surfactant cetyl trimethylammonium bromide (CTAB) with bovine serum albumin (BSA) have been investigated by surface tension and spectrofluoremetric methods. It has been found that the bindings of all gemini surfactant to BSA were cooperatively driven by electrostatic and hydrophobic interactions. The gemini surfactant carrying more charges and hydrophobic tails, showed stronger interactions with BSA than the single-chain surfactant.

Keywords: bovine serum albumin, gemini surfactants, hydrophobic interactions, protein surfactant interaction

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Authors: Naseer Iqbal, Mukesh Kumar, Pradeep Sharma, Satya Prakash Yadav, Punit Kaur, Sujata Sharma, T. P. Singh

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Dehydroquinase (3-dehydroquinate dehydratase, DHQD, EC 4.2.1.10) is involved in shikimate pathway and catalyzes the conversion of dehydroquinate to dehydroshikimate. Shikimate pathway is important drug target as this pathway is absent in mammals. DHQD from Acinetobacter baumannii (AbDHQD) was cloned, expressed and purified to homogeneity. The binding studies showed that compounds quinic acid and citrazinic acid bound to AbDHQD at micromolar concentrations. AbDHQD was crystallized using 30% PEG-3350, 50mM tris-HCl, and 1.0M MgSO4 at PH 8.0. Crystals of AbDHQD were stabilized by transferring them into reservoir solution to which 25% glycerol was added for data collection at 100K. The X-ray intensity data were collected to 2.0Å resolution. The crystals belong to monoclinic space group P21 with cell dimensions, a = 82.3, b = 95.3, c = 132.3Å and β = 95.7°. The structure was solved with molecular replacement method and refined to Rcryst/Rfree factors of 0.200/0.232. The structures of 12 crystallographically independent molecules in the asymmetry unit were identical with r.m.s shifts for the C atoms ranging from 0.3 Å to 0.8 Å. They formed a dodecamer with four trimers arranged in a tetrahedral manner. The classical lid adopted an open conformation although a sulfate ion was observed in the substrate binding site. As a result of which, the compounds quinic acid and citrazinic acid did not bind to AbDHQD.

Keywords: acinetobacter Bauman Nii, dehydroquinate dehydratase, dodecamer, open conformation

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Authors: Raana Babadi Fathipour

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Street foods hold a significant place in the tapestry of socioeconomic and cultural norms, beloved across the globe. Serving as a convenient and affordable option for city dwellers seeking nourishment, these culinary delights also serve as a vital source of income for vendors, particularly women. Additionally, street food acts as a mirror reflecting traditional local customs and practices, an element that draws tourists to experience the authenticity of a culture firsthand. Despite its many virtues, concerns have emerged regarding the microbiological safety of street food worldwide. Often prepared and sold in subpar conditions without proper oversight or regulation, street food has become synonymous with potential health risks. The presence of elevated levels of fecal indicator bacteria and various pathogens in these unregulated delicacies further perpetuates anxieties surrounding their consumption. This analysis delves into the intricate microbiological intricacies inherent in street food, shedding light on the pertinent safety concerns and prevalent pathogens. Additionally, it elaborates on the worldwide standing of this vital economic endeavor. Moreover, it advocates for the adoption of molecular detection techniques over conventional culture-based methods to gain a more comprehensive grasp of the true microbial risks posed by street cuisine. Acknowledgment marks the initial step towards resolving any given issue.

Keywords: foodborne pathogens, microbiological safety, street food, viruses

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Authors: Hanjie Xie, Raphael Semiat, Ziyi Zhong

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It is well known that many oxidation reactions in nature are closely related to the origin and life activities. One of the features of these natural reactions is that they can proceed under mild conditions employing the oxidant of molecular oxygen (O₂) in the air and enzymes as catalysts. Catalysis is also a necessary part of life for human beings, as many chemical and pharmaceutical industrial processes need to use catalysts. However, most heterogeneous catalytic reactions must be run at high operational reaction temperatures and pressures. It is not strange that, in recent years, research interest has been redirected to green catalysis, e.g., trying to run catalytic reactions under relatively mild conditions as much as possible, which needs to employ green solvents, green oxidants such O₂, particularly air, and novel catalysts. This work reports the efficient binary Fe-Mn metal oxide catalysts for low-temperature formaldehyde (HCHO) oxidation, a toxic pollutant in the air, particularly in indoor environments. We prepared a series of nanosized FeMn oxide catalysts and found that when the molar ratio of Fe/Mn = 1:1, the catalyst exhibited the highest catalytic activity. At room temperature, we realized the complete oxidation of HCHO on this catalyst for 20 h with a high GHSV of 150 L g⁻¹ h⁻¹. After a systematic investigation of the catalyst structure and the reaction, we identified the reaction intermediates, including dioxymethylene, formate, carbonate, etc. It is found that the oxygen vacancies and the derived active oxygen species contributed to this high-low-temperature catalytic activity. These findings deepen the understanding of the catalysis of these binary Fe-Mn metal oxide catalysts.

Keywords: oxygen vacancy, catalytic oxidation, binary transition oxide, formaldehyde

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Authors: Karthik K. R, Viswanath V, Asraff A. K

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The first stage of a new-generation launch vehicle of ISRO makes use of large pressure vessels made of Aluminium alloy AA2219 to store fuel and oxidizer. These vessels have many weld joints that may contain cracks or crack-like defects during their fabrication. These defects may propagate across the vessel during pressure testing or while in service under the influence of tensile stresses leading to catastrophe. Though ductile materials exhibit significant stable crack growth prior to failure, it is not generally acceptable for an aerospace component. There is a need to predict the initiation of stable crack growth. The structural integrity of the vessel from fracture considerations can be studied by constructing the Failure Assessment Diagram (FAD) that accounts for both brittle fracture and plastic collapse. Critical crack sizes of the pressure vessel may be highly conservative if it is predicted from FAD alone. If the J-R curve for material under consideration is available apriori, the critical crack sizes can be predicted to a certain degree of accuracy. In this paper, a novel approach is proposed to predict the integrity of a weld in a pressure vessel made of AA2219 material. Fracture parameter ‘J-integral’ at the crack front, evaluated through finite element analyses, is used in the new procedure. Based on the simulation of tension tests carried out on SCT specimens by NASA, a cut-off value of J-integral value (J?ᵤₜ_ₒ??) is finalised. For the pressure vessel, J-integral at the crack front is evaluated through FE simulations incorporating different surface cracks at long seam weld in a cylinder and in dome petal welds. The obtained J-integral, at vessel level, is compared with a value of J?ᵤₜ_ₒ??, and the integrity of vessel weld in the presence of the surface crack is firmed up. The advantage of this methodology is that if SCT test data of any metal is available, the critical crack size in hardware fabricated using that material can be predicted to a better level of accuracy.

Keywords: FAD, j-integral, fracture, surface crack

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Authors: Hammam Aljabri, Hong G. Im

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Hydrogen is a promising future fuel to support the transition of the energy sector toward carbon neutrality. The direct utilization of H2 in Internal Combustion Engines (ICEs) is possible, and this technology faces mainly two challenges; high NOx emissions and severe knocking at mid to high loads. In this study, we numerically investigated the potential of H2 combustion in a truck-size engine operated in SI mode. To mitigate the knocking nature of H2 combustion, we have focused on studying the effects of three primary parameters; the compression ratio (CR), the air-fuel ratio, and the spark time. The baseline case was set using a CR of 16.5 and an equivalence ratio of 0.35. In simulations, the auto-ignition tendency was evaluated based on the maximum pressure rise rate and the local pressure fluctuations at the monitoring points set along the wall of the combustion chamber. To mitigate the auto-ignition tendency while enabling a wider range of engine operation, the effect of lowering the compression ratio was assessed. The results indicate that by lowering the compression ratio from 16.5:1 to 12.5:1, an indicated thermal efficiency of 47.5% can be achieved. Aiming to restrain the auto-ignition while maintaining good efficiency, a reduction in the equivalence ratio was examined under different compression ratios. The result indicates that higher compression ratios will require lower equivalence ratios, and due to practical limitations, a lower equivalence ratio of 0.25 was set as the limit. Using a compression ratio of 13.5 combined with an equivalence ratio of 0.3 resulted in an indicated thermal efficiency of 48.6%, that is, at a fixed spark time. It is found that under such lean conditions, the incomplete combustion losses and exhaust losses were high. Thus, advancing the spark time was assessed as a possible solution. The results demonstrated the advantages of advancing the spark time, where an indicated thermal efficiency exceeding 50% was achieved using a compression ratio of 14.5:1 and an equivalence ratio of 0.25.

Keywords: hydrogen, combustion, engine knock, SI engine

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Authors: O. Ubani, H. I. Atagana, M. S. Thantsha, R. Adeleke

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The oil sludge components (polycyclic aromatic hydrocarbons, PAHs) have been found to be cytotoxic, mutagenic and potentially carcinogenic and microorganisms such as bacteria and fungi can degrade the oil sludge to less toxic compounds such as carbon dioxide, water and salts. In the present study, we isolated different bacteria with PAH-degrading potentials from the co-composting of oil sludge and different animal manure. These bacteria were isolated on the mineral base medium and mineral salt agar plates as a growth control. A total of 31 morphologically distinct isolates were carefully selected from 5 different compost treatments for identification using polymerase chain reaction (PCR) of the 16S rDNA gene with specific primers (16S-P1 PCR and 16S-P2 PCR). The amplicons were sequenced and sequences were compared with the known nucleotides from the gene bank database. The phylogenetical analyses of the isolates showed that they belong to 3 different clades namely Firmicutes, Proteobacteria and Actinobacteria. These bacteria identified were closely related to genera Bacillus, Arthrobacter, Staphylococcus, Brevibacterium, Variovorax, Paenibacillus, Ralstonia and Geobacillus species. The results showed that Bacillus species were more dominant in all treated compost piles. Based on their characteristics these bacterial isolates have high potential to utilise PAHs of different molecular weights as carbon and energy sources. These identified bacteria are of special significance in their capacity to emulsify the PAHs and their ability to utilize them. Thus, they could be potentially useful for bioremediation of oil sludge and composting processes.

Keywords: bioaugmentation, biodegradation, bioremediation, composting, oil sludge, PAHs, animal manures

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Authors: Beata Kaczmarek-Szczepańska, Lidia Zasada

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Marine collagens such as fish skin, bone, cartilage, and scales, including both marine vertebrates and invertebrates sources, are more bioavailable compared to bovine or porcine collagen and have a higher absorption capability and more rapid bloodstream circulation due to their low molecular weight and small particle size. Fish skin may be used as a source of bioactive compounds. The advantage is that fish skin is a by-product of the food industry. The subject of the study is a lyophilizate consisting of a mixture of compounds from the group of glycosaminoglycans and collagen obtained as a result of processing fish skins. Bioactive compounds may find biomedical use in the production of dressing materials for wounds or in tissue engineering for the production of scaffolds for cells. Collagen and glycosaminoglycans were isolated from Salmo salar skin. The final mixture was obtained by the freeze-drying method. In the obtained lyophilizate, the content of amino acids was studied as well as the presence of polysaccharides. The studies showed the presence of glycine, proline, and hydroxyproline, which are the main amino acids of collagen. The HPLC analysis showed the presence of glucose which is a product of polysaccharides hydrolyzation and then reduction of glucuronic acid. It may be assumed that the lyophilizate contains both collagen and polysaccharide, which is probably hyaluronic acid. Acknowledgment: This work was carried out as a result of research project no. TANGO-V-A/0020/2021 financed by the National Centre for Research and Development.

Keywords: collagen, glycosaminoglycans, bioactive compounds, fish skin

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Authors: Hamed K. Esfahani, Bithin Datta

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Transport of reactive chemical contaminant species in groundwater aquifers is a complex and highly non-linear physical and geochemical process especially for real life scenarios. Simulating this transport process involves solving complex nonlinear equations and generally requires huge computational time for a given aquifer study area. Development of optimal remediation strategies in aquifers may require repeated solution of such complex numerical simulation models. To overcome this computational limitation and improve the computational feasibility of large number of repeated simulations, Genetic Programming based trained surrogate models are developed to approximately simulate such complex transport processes. Transport process of acid mine drainage, a hazardous pollutant is first simulated using a numerical simulated model: HYDROGEOCHEM 5.0 for a contaminated aquifer in a historic mine site. Simulation model solution results for an illustrative contaminated aquifer site is then approximated by training and testing a Genetic Programming (GP) based surrogate model. Performance evaluation of the ensemble GP models as surrogate models for the reactive species transport in groundwater demonstrates the feasibility of its use and the associated computational advantages. The results show the efficiency and feasibility of using ensemble GP surrogate models as approximate simulators of complex hydrogeologic and geochemical processes in a contaminated groundwater aquifer incorporating uncertainties in historic mine site.

Keywords: geochemical transport simulation, acid mine drainage, surrogate models, ensemble genetic programming, contaminated aquifers, mine sites

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Authors: Berredjem Hajira, Benlaifa Meriem, Becheker Imene, Bardi Rafika, Djebar Med Reda

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Recent acquired or reactivation T.gondii infection is a serious complication in HIV patients. Classical serological diagnosis relies on the detection of anti-Toxoplasma immunoglobulin ; however, serology may be unreliable in HIV immunodeficient patients who fail to produce significant titers of specific antibodies. PCR assays allow a rapid diagnosis of Toxoplasma infection. In this study, we compared the value of the PCR for diagnosing active toxoplasmosis in cerebrospinal fluid and blood samples from HIV patients. Anti-Toxoplasma antibodies IgG and IgM titers were determined by ELISA. In parallel, nested PCR targeting B1 gene and conventional PCR-ELISA targeting P30 gene were used to detect T. gondii DNA in 25 blood samples and 12 cerebrospinal fluid samples from patients in whom toxoplasmic encephalitis was confirmed by clinical investigations. A total of 15 negative controls were used. Serology did not contribute to confirm toxoplasmic infection, as IgG and IgM titers decreased early. Only 8 out 25 blood samples and 5 out 12 cerebrospinal fluid samples PCRs yielded a positive result. 5 patients with confirmed toxoplasmosis had positive PCR results in either blood or cerebrospinal fluid samples. However, conventional nested B1 PCR gave best results than the P30 gene one for the detection of T.gondii DNA in both samples. All samples from control patients were negative. This study demonstrates the unusefulness of the serological tests and the high sensitivity and specificity of PCR in the diagnosis of toxoplasmic encephalitis in HIV patients.

Keywords: cerebrospinal fluid, HIV, Toxoplasmosis, PCR

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Authors: Tuğçe Kiper Elibol, İbrahim Uslan, Mehmet Ali Guler, Murat Buyuk, Uğur Yolum

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According to the FAA report, 142603 bird strikes were reported for a period of 24 years, between 1990 – 2013. Bird strike with aerospace structures not only threaten the flight security but also cause financial loss and puts life in danger. The statistics show that most of the bird strikes are happening with the nose and the leading edge of the wings. Also, a substantial amount of bird strikes is absorbed by the jet engines and causes damage on blades and engine body. Crash proof designs are required to overcome the possibility of catastrophic failure of the airplane. Using computational methods for bird strike analysis during the product development phase has considerable importance in terms of cost saving. Clearly, using simulation techniques to reduce the number of reference tests can dramatically affect the total cost of an aircraft, where for bird strike often full-scale tests are considered. Therefore, development of validated numerical models is required that can replace preliminary tests and accelerate the design cycle. In this study, to verify the simulation parameters for a bird strike analysis, several different numerical options are studied for an impact case against a primitive structure. Then, a representative bird mode is generated with the verified parameters and collided against the leading edge of a training aircraft wing, where each structural member of the wing was explicitly modeled. A nonlinear explicit dynamics finite element code, LS-DYNA was used for the bird impact simulations. SPH methodology was used to model the behavior of the bird. Dynamic behavior of the wing superstructure was observed and will be used for further design optimization purposes.

Keywords: bird impact, bird strike, finite element modeling, smoothed particle hydrodynamics

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Authors: Asim Alsharif, Christophe Pinna, Hassan Ghadbeigi

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The development of next-generation advanced high strength steels (AHSS) used in the automotive industry requires a better understanding of local deformation and damage development at the scale of their microstructures. This work is focused on dual-phase DP1000 steels and involves micro-mechanical tensile testing inside a scanning electron microscope (SEM) combined with digital image correlation (DIC) to quantify the heterogeneity of deformation in both ferrite and martensite and its evolution up to fracture. Natural features of the microstructure are used for the correlation carried out using Davis LaVision software. Strain localization is observed in both phases with tensile strain values up to 130% and 110% recorded in ferrite and martensite respectively just before final fracture. Damage initiation sites have been observed during deformation in martensite but could not be correlated to local strain values. A finite element (FE) model of the microstructure has then been developed using Abaqus to map stress distributions over representative areas of the microstructure by forcing the model to deform as in the experiment using DIC-measured displacement maps as boundary conditions. A MATLAB code has been developed to automatically mesh the microstructure from SEM images and to map displacement vectors from DIC onto the FE mesh. Results show a correlation of damage initiation at the interface between ferrite and martensite with local principal stress values of about 1700MPa in the martensite phase. Damage in ferrite is now being investigated, and results are expected to bring new insight into damage development in DP steels.

Keywords: advanced high strength steels, digital image correlation, finite element modelling, micro-mechanical testing

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Authors: Shuxin Li, Peihao Song, Haixiao Hu, Dongfeng Cao

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The interactive deformation and failure mechanisms, including local bucking/delamination propagation and global bucking, are investigated in this paper with numerical simulation and validation with experimental results. Three dimensional numerical models using ABAQUS brick elements combined with cohesive elements and contact elements are developed to simulate the deformation and failure characteristics of composite laminates with and without delamination under compressive loading. The zero-thickness cohesive elements are inserted on the possible path of delamination propagation, and the inter-laminate behavior is characterized by the mixed-mode traction-separation law. The numerical simulations identified the complex feature of interaction among local buckling and/or delamination propagation and final global bucking for composite laminates with delamination under compressive loading. Firstly there is an interaction between the local buckling and delamination propagation, i.e., local buckling induces delamination propagation, and then delamination growth further enhances the local buckling. Secondly, the interaction between the out-plan deformation caused by local buckling and the global bucking deformation results in final failure of the composite laminates. The simulation results are validated by the good agreement with the experimental results published in the literature. The numerical simulation validated with experimental results revealed that the degradation of the load capacity, in particular of the compressive strength of composite structures with delamination, is mainly attributed to the combined local buckling/delamination propagation effects. Consequently, a simple field-bolt repair approach that can hinder the local buckling and prevent delamination growth is explored. The analysis and simulation results demonstrated field-bolt repair could effectively restore compressive strength of composite laminates with delamination.

Keywords: cohesive elements, composite laminates, delamination, local and global bucking, field-bolt repair

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Authors: Bhenjamin Jordan L. Ona

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Weather modification is an act of altering weather systems that catches interest on scientific studies. Cloud seeding is a common form of weather alteration. On the same principle, tropical cyclone mitigation experiment follows the methods of cloud seeding with intensity to account for. This study will present the effects of aerosol to tropical cyclone cloud microphysics and intensity. The framework of Weather Research and Forecasting (WRF) model incorporated with Thompson aerosol-aware scheme is the prime host to support the aerosol-cloud microphysics calculations of cloud condensation nuclei (CCN) ingested into the tropical cyclones before making landfall over the Philippine coast. The coupled microphysical and radiative effects of aerosols will be analyzed using numerical data conditions of Tropical Storm Ketsana (2009), Tropical Storm Washi (2011), and Typhoon Haiyan (2013) associated with varying CCN number concentrations per simulation per typhoon: clean maritime, polluted, and very polluted having 300 cm-3, 1000 cm-3, and 2000 cm-3 aerosol number initial concentrations, respectively. Aerosol species like sulphates, sea salts, black carbon, and organic carbon will be used as cloud nuclei and mineral dust as ice nuclei (IN). To make the study as realistic as possible, investigation during the biomass burning due to forest fire in Indonesia starting October 2015 as Typhoons Mujigae/Kabayan and Koppu/Lando had been seeded with aerosol emissions mainly comprises with black carbon and organic carbon, will be considered. Emission data that will be used is from NASA's Moderate Resolution Imaging Spectroradiometer (MODIS). The physical mechanism/s of intensification or deintensification of tropical cyclones will be determined after the seeding experiment analyses.

Keywords: aerosol, CCN, IN, tropical cylone

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Authors: Rinat Arbel-Goren, Joel Stavans

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Cell-to-cell variations in transcript or protein abundance, called noise, may give rise to phenotypic variability between isogenic cells, enhancing the probability of survival under stress conditions. These variations may be introduced by post-transcriptional regulatory processes such as non-coding, small RNAs stoichiometric degradation of target transcripts in bacteria. We study the iron homeostasis network in Escherichia coli, in which the RyhB small RNA regulates the expression of various targets as a model system. Using fluorescence reporter genes to detect protein levels and single-molecule fluorescence in situ hybridization to monitor transcripts levels in individual cells, allows us to compare noise at both transcript and protein levels. The experimental results and computer simulations show that extrinsic noise buffers through a feed-forward loop configuration the increase in variability introduced at the transcript level by iron deprivation, illuminating the important role that extrinsic noise plays during stress. Surprisingly, extrinsic noise also decouples of fluctuations of two different targets, in spite of RyhB being a common upstream factor degrading both. Thus, phenotypic variability increases under stress conditions by the decoupling of target fluctuations in the same cell rather than by increasing the noise of each. We also present preliminary results on the adaptation of cells to prolonged iron deprivation in order to shed light on the evolutionary role of post-transcriptional downregulation by small RNAs.

Keywords: cell-to-cell variability, Escherichia coli, noise, single-molecule fluorescence in situ hybridization (smFISH), transcript

Procedia PDF Downloads 149

Authors: Leonard D. Agana, Wendell Ace Dela Cruz, Arjan C. Lingaya, Bonifacio T. Doma Jr.

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The purpose of this paper is to study the predict the fuel performance parameters, which include drivability index (DI), vapor lock index (VLI), and vapor lock potential using distillation curve and Reid vapor pressure (RVP) of dual alcohol-gasoline fuel blends. Distillation curve and Reid vapor pressure were predicted using artificial neural networks (ANN) with macroscopic properties such as boiling points, RVP, and molecular weights as the input layers. The ANN consists of 5 hidden layers and was trained using Bayesian regularization. The training mean square error (MSE) and R-value for the ANN of RVP are 91.4113 and 0.9151, respectively, while the training MSE and R-value for the distillation curve are 33.4867 and 0.9927. Fuel performance analysis of the dual alcohol–gasoline blends indicated that highly volatile gasoline blended with dual alcohols results in non-compliant fuel blends with D4814 standard. Mixtures of low-volatile gasoline and 10% methanol or 10% ethanol can still be blended with up to 10% C3 and C4 alcohols. Intermediate volatile gasoline containing 10% methanol or 10% ethanol can still be blended with C3 and C4 alcohols that have low RVPs, such as 1-propanol, 1-butanol, 2-butanol, and i-butanol. Biography: Graduate School of Chemical, Biological, and Materials Engineering and Sciences, Mapua University, Muralla St., Intramuros, Manila, 1002, Philippines

Keywords: dual alcohol-gasoline blends, distillation curve, machine learning, reid vapor pressure

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Authors: Jakub Zembrzuski, Bartosz Sobczyk, Mikołaj MIśkiewicz

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Besides designing new constructions, engineers all over the world must face another problem – maintenance, repairs, and assessment of the technical condition of existing bridges. To solve more complex issues, it is necessary to be familiar with the theory of finite element method and to have access to the software that provides sufficient tools which to enable create of sometimes significantly advanced numerical models. The paper includes a brief assessment of the technical condition, a description of the in situ non-destructive testing carried out and the FEM models created for global and local analysis. In situ testing was performed using strain gauges and displacement sensors. Numerical models were created using various software and numerical modeling techniques. Particularly noteworthy is the method of modeling riveted joints of the crossbeam of the viaduct. It is a simplified method that consists of the use of only basic numerical tools such as beam and shell finite elements, constraints, and simplified boundary conditions (fixed support and symmetry). The results of the numerical analyses were presented and discussed. It is clearly explained why the structure did not fail, despite the fact that the weld of the deck plate completely failed. A further research problem that was solved was to determine the cause of the rapid increase in values on the stress diagram in the cross-section of the transverse section. The problems were solved using the solely mentioned, simplified method of modeling riveted joints, which demonstrates that it is possible to solve such problems without access to sophisticated software that enables to performance of the advanced nonlinear analysis. Moreover, the obtained results are of great importance in the field of assessing the operation of bridge structures with an orthotropic plate.

Keywords: bridge, diagnostics, FEM simulations, failure, NDT, in situ testing

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