Search results for: bond lengths

Authors: Li Na Zhao, Arieh Warshel

Abstract:

The design of enzymes is an extremely challenging task, and this is also true for metalloenzymes. In the case of naturally evolved enzymes, one may consider the active site residues as the musicians in the enzyme orchestra, while the metal can be considered as their concertmaster. Together they catalyze reactions as if they performed a masterpiece written by nature. The Lactonase can be thought as a member of the amidohydrolase family, with two concertmasters, Fe and Zn, at its active site. It catalyzes the quorum sensing signal- N-acyl homoserine lactones (AHLs or N-AHLs)- by hydrolyzing the lactone ring. This process, known as quorum quenching, provides a strategy in the treatment of infectious diseases without introducing selection pressure. However, the activity of lactonase is metal-dependent, and this dependence hampers the clinic usage. In our study, we use the empirical valence bond (EVB) approach to evaluate the catalytic contributions decomposing them to electrostatic and other components.

Keywords: enzyme redesign, empirical valence bond, lactonase, quorum quenching

Procedia PDF Downloads 226

Authors: Xingguo Feng, Hui Zhou, Kaifeng Zhang, Zhao Jiang, Hanjun Hu, Jun Zheng, Hong Hao

Abstract:

TiN and TiC films have been prepared on Ti6Al4V alloy substrates by plasma-based ion implantation. The effect of N+C and Ti+N hybrid ion implantation at 50 kV, and Ti+C hybrid ion implantation at 20 kV, 35 kV and 50 kV extraction voltages on mechanical properties at a dose of 2×10¹⁷ ions / cm² was studied. The chemical states and microstructures of the implanted samples were investigated using X-ray photoelectron (XPS), and X-ray diffraction (XRD), together with the mechanical and tribological properties of the samples were characterized using nano-indentation and ball-on-disk tribometer. It was found that the modified layer by Ti+C implanted at 50 kV was composed of mainly TiC and Ti-O bond and the layer of Ti+N implanted at 50 kV was observed to be TiN and Ti-O bond. Hardness tests have shown that the hardness values for N+C, Ti+N, and Ti+C hybrid ion implantation samples were much higher than the un-implanted ones. The results of wear tests showed that both Ti+C and Ti+N ion implanted samples had much better wear resistance compared un-implanted sample. The wear rate of Ti+C implanted at 50 kV sample was 6.7×10⁻⁵mm³ / N.m, which was decreased over one order than unimplanted samples.

Keywords: plasma ion implantation, x-ray photoelectron (XPS), hardness, wear

Procedia PDF Downloads 380

Authors: Achmad Buhori, Reza Imam Pratama, Tissa Wiraatmaja, Wanti Megawati

Abstract:

Data from many countries indicates that there is a marked increase of dental caries. The increases in caries appear to occur in lower socioeconomic groups. It is possible that the benefits of prevention of dental caries are not reaching these groups. However, there is a way to decrease dental caries by adding 5% of bromelain and calcium as an active agent in toothpaste. Bromelain can break glutamine-alanine bond and arginine-alanine bond which is a constituent of amino acid that causes dental plague which is one of the factors of dental caries. Calcium help rebuilds the teeth by strengthening and repairing enamel. Bromelain can be found from the extraction of pineapple (Ananas comosus) cobs (88.86-94.22 % of bromelain recovery during extraction based on the enzyme unit) and calcium can be taken from eggshell (95% of dry eggshell consist of calcium). The aim of this experiment is to make a toothpaste which contains bromelain and calcium as an effective, cheap, and healthy way to decrease dental caries around the world.

Keywords: bromelain, calcium, dental caries, dental plague, toothpaste

Procedia PDF Downloads 234

Authors: Leyla Noroozbabaee, David Nickerson

Abstract:

We introduce a modular, consistent, reusable bond graph model of the renal nephron’s proximal convoluted tubule (PCT), which can reproduce biological behaviour. In this work, we focus on ion and volume transport in the proximal convoluted tubule of the renal nephron. Modelling complex systems requires complex modelling problems to be broken down into manageable pieces. This can be enabled by developing models of subsystems that are subsequently coupled hierarchically. Because they are based on a graph structure. In the current work, we define two modular subsystems: the resistive module representing the membrane and the capacitive module representing solution compartments. Each module is analyzed based on thermodynamic processes, and all the subsystems are reintegrated into circuit theory in network thermodynamics. The epithelial transport system we introduce in the current study consists of five transport membranes and four solution compartments. Coupled dissipations in the system occur in the membrane subsystems and coupled free-energy increasing, or decreasing processes appear in solution compartment subsystems. These structural subsystems also consist of elementary thermodynamic processes: dissipations, free-energy change, and power conversions. We provide free and open access to the Python implementation to ensure our model is accessible, enabling the reader to explore the model through setting their simulations and reproducibility tests.

Keywords: Bond Graph, Epithelial Transport, Water Transport, Mathematical Modeling

Procedia PDF Downloads 57

Authors: Yuri Katz, Kun Liu, Arunram Atmacharan

Abstract:

Due to illiquidity, mispricing on Credit Markets is inevitable. This creates huge challenges to banks and investors as they seek to find new ways of risk valuation and portfolio management in a post-credit crisis world. Here, we analyze the difference in behavior of the spread-to-maturity in investment and high-yield categories of US corporate bonds between 2014 and 2023. Deviation from the theoretical dependency of this measure in the universe under study allows to identify multiple cases of mispriced credit risk. Remarkably, we observe mispriced bonds in both categories of credit ratings. This identification is supported by the application of the state-of-the-art machine learning model in more than 90% of cases. Noticeably, the ML-driven model-based forecasting of a category of bond’s credit ratings demonstrate an excellent out-of-sample accuracy (AUC = 98%). We believe that these results can augment conventional valuations of credit portfolios.

Keywords: credit risk, credit ratings, bond pricing, spread-to-maturity, machine learning

Procedia PDF Downloads 46

Authors: Abbas Vahedian, Rijun Shrestha, Keith Crews

Abstract:

In recent years, fibre reinforced polymers as applications of strengthening materials have received significant attention by civil engineers and environmentalists because of their excellent characteristics. Currently, these composites have become a mainstream technology for strengthening of infrastructures such as steel, concrete and more recently, timber and masonry structures. However, debonding is identified as the main problem which limit the full utilisation of the FRP material. In this paper, a preliminary analysis of factors affecting bond strength of FRP-to-concrete and timber bonded interface has been conducted. A novel theoretical method through regression analysis has been established to evaluate these factors. Results of proposed model are then assessed with results of pull-out tests and satisfactory comparisons are achieved between measured failure loads (R² = 0.83, P < 0.0001) and the predicted loads (R² = 0.78, P < 0.0001).

Keywords: debonding, fibre reinforced polymers (FRP), pull-out test, stepwise regression analysis

Procedia PDF Downloads 207

Authors: Yew Mun Yip, Dawei Zhang

Abstract:

Proteins are the biological machinery that executes specific vital functions in every cell of the human body by folding into their 3D structures. When a protein misfolds from its native structure, the machinery will malfunction and lead to misfolding diseases. Although in vitro experiments are able to conclude that the mutations of the amino acid sequence lead to incorrectly folded protein structures, these experiments are unable to decipher the folding process. Therefore, molecular dynamic (MD) simulations are employed to simulate the folding process so that our improved understanding of the folding process will enable us to contemplate better treatments for misfolding diseases. MD simulations make use of force fields to simulate the folding process of peptides. Secondary structures are formed via the hydrogen bonds formed between the backbone atoms (C, O, N, H). It is important that the hydrogen bond energy computed during the MD simulation is accurate in order to direct the folding process to the native structure. Since the atoms involved in a hydrogen bond possess very dissimilar electronegativities, the more electronegative atom will attract greater electron density from the less electronegative atom towards itself. This is known as the polarization effect. Since the polarization effect changes the electron density of the two atoms in close proximity, the atomic charges of the two atoms should also vary based on the strength of the polarization effect. However, the fixed atomic charge scheme in force fields does not account for the polarization effect. In this study, we introduce the polarized structure-specific backbone charge (PSBC) model. The PSBC model accounts for the polarization effect in MD simulation by updating the atomic charges of the backbone hydrogen bond atoms according to equations derived between the amount of charge transferred to the atom and the length of the hydrogen bond, which are calculated from quantum-mechanical calculations. Compared to other polarizable models, the PSBC model does not require quantum-mechanical calculations of the peptide simulated at every time-step of the simulation and maintains the dynamic update of atomic charges, thereby reducing the computational cost and time while accounting for the polarization effect dynamically at the same time. The PSBC model is applied to two different β-peptides, namely the Beta3s/GS peptide, a de novo designed three-stranded β-sheet whose structure is folded in vitro and studied by NMR, and the trpzip peptides, a double-stranded β-sheet where a correlation is found between the type of amino acids that constitute the β-turn and the β-propensity.

Keywords: hydrogen bond, polarization effect, protein folding, PSBC

Procedia PDF Downloads 230

Authors: Martin Juckel

Abstract:

Probably no other field of inorganic chemistry has undergone such a rapid development in the past two decades than the low oxidation state chemistry of main group elements. This rapid development has only been possible by the development of new bulky ligands. In case of our research group, super-bulky monodentate amido ligands and β-diketiminate ligands have been used to a great success. We first synthesized the unprecedented magnesium(I) dimer [ᴹᵉˢNacnacMg]₂ (ᴹᵉˢNacnac = [(ᴹᵉˢNCMe)₂CH]-; Mes = mesityl, which has since been used both as reducing agent and also for the synthesis of new metal-magnesium bonds. In case of the zinc bromide precursor [L*ZnBr] (L*=(N(Ar*)(SiPri₃); (Ar* = C₆H₂{C(H)Ph₂}₂Me-2,6,4, the reduction with [ᴹᵉˢNacnacMg]₂ led to such a metal-magnesium bond. This [L*ZnMg(ᴹᵉˢNacnac)] compound can be seen as an ‘inorganic Grignard reagent’, which can be used to transfer the metal fragment onto other functional groups or other metal centers; just like the conventional Grignard reagent. By simple addition of (TBoN)GeCl (TBoN = N(SiMe₃){B(DipNCH)₂) to the aforesaid compound, we were able to transfer the amido-zinc fragment to the Ge center of the germylene starting material and to synthesize the first example of a germanium(II)-zinc bond: [:Ge(TBoN)(ZnL*)]. While these reactions typically led to complex product mixture, [:Ge(TBoN)(ZnL*)] could be isolated as dark blue crystals in a good yield. This new compound shows interesting reactivity towards small molecules, especially dihydrogen gas. This is of special interest as dihydrogen is one of the more difficult small molecules to activate, due to its strong (BDE = 108 kcal/mol) and non-polar bond. In this context, the interaction between H₂ σ-bond with the tetrelylene p-Orbital (LUMO), with concomitant donation of the tetrelylene lone pair (HOMO) into the H₂ σ* orbital are responsible for the activation of dihydrogen gas. Accordingly, the narrower the HOMO-LUMO gap of tertelylene, the more reactivity towards H₂ it typically is. The aim of a narrow HOMO-LUMO gap was reached by transferring electropositive substituents respectively metal substituents with relatively low Pauling electronegativity (zinc: 1.65) onto the Ge center (here: the zinc-amido fragment). In consideration of the unprecedented reactivity of [:Ge(TBoN)(ZnL*)], a computational examination of its frontier orbital energies was undertaken. The energy separation between the HOMO, which has significant Ge lone pair character, and the LUMO, which has predominantly Ge p-orbital character, is narrow (40.8 kcal/mol; cf.∆S-T= 24.8 kcal/mol), and comparable to the HOMO-LUMO gaps calculated for other literature known complexes). The calculated very narrow HOMO-LUMO gap for the [:Ge(TBoN)(ZnL*)] complex is consistent with its high reactivity, and is remarkable considering that it incorporates a π-basic amide ligand, which are known to raise the LUMO of germylenes considerably.

Keywords: activation of dihydrogen gas, narrow HOMO-LUMO gap, first germanium(II)-zinc bond, inorganic Grignard reagent

Procedia PDF Downloads 146

Authors: Ashwag Abdul-Hakeem Al-Thubaiti

Abstract:

This study aims at analysing women's hesitant attitudes towards marriage in Margaret Drabble's novels, A Summer-Bird-Cage (1964) and The Millstone (1965), to prove that these ambivalent feelings are due to their search for autonomy. The heroines' radical outlook on independence is only meant to hide their conflict regarding sex-experience and fear of intimacy, a fear that has been enhanced by their rejection of the expression of faith that considers marriage a sacred bond and instead focus on their own identity and dissolve any bond that may affect their independence. To achieve their autonomy, they have to depend on themselves financially and focus on their aspirational goals. This sharp division between the two worlds, the family life and the personal success attributes negatively to their lives and leads to a self-identity crisis. Drabble tends to solve this struggle by awakening their maternal instinct. Once they respect their physical needs and appreciate their role as it is assigned to them by nature and society, they reach a balanced identity.

Keywords: autonomy, marriage, maternity, women

Procedia PDF Downloads 537

Authors: A. M. Pashayev, A. S. Samedov, T. B. Usubaliyev, N. Sh. Yusifov

Abstract:

Different types of coating technologies are widely used for gas turbine blades. Thermal barrier coatings, consisting of ceramic top coat, thermally grown oxide and a metallic bond coat are used in applications for thermal protection of hot section components in gas turbine engines. Operational characteristics and longevity of high-temperature turbine blades substantially depend on a right choice of composition of the protective thermal barrier coatings. At a choice of composition of a coating and content of the basic elements it is necessary to consider following factors, as minimum distinctions of coefficients of thermal expansions of elements, level of working temperatures and composition of the oxidizing environment, defining the conditions for the formation of protective layers, intensity of diffusive processes and degradation speed of protective properties of elements, extent of influence on the fatigue durability of details during operation, using of elements with high characteristics of thermal stability and satisfactory resilience of gas corrosion, density, hardness, thermal conduction and other physical characteristics. Forecasting and a choice of a thermal barrier coating composition, all above factors at the same time cannot be considered, as some of these characteristics are defined by experimental studies. The implemented studies and investigations show that one of the main failures of coatings used on gas turbine blades is related to not fully taking the physical-chemical features of elements into consideration during the determination of the composition of alloys. It leads to the formation of more difficult spatial structure, composition which also changes chaotically in some interval of concentration that doesn't promote thermal and structural firmness of a coating. For the purpose of increasing the thermal and structural resistant of gas turbine blade coatings is offered a new approach to forecasting of composition on the basis of analysis of physical-chemical characteristics of alloys taking into account the size factor, electron configuration, type of crystal lattices and Darken-Gurry method. As a result, of calculations and experimental investigations is offered the new four-component metallic bond coat on the basis of chrome for the gas turbine blades.

Keywords: gas turbine blades, thermal barrier coating, metallic bond coat, strategic metals, physical-chemical features

Procedia PDF Downloads 276

Authors: Mohamed Osama Hassaan

Abstract:

Recent earthquakes have demonstrated the vulnerability of older reinforced concrete buildings to fail under imposed seismic loads. Accordingly, the need to strengthen existing reinforced concrete structures, mainly columns, to resist high seismic loads has increased. Conventional strengthening techniques such as using steel plates, steel angles and concrete overlay are used to achieve the required increase in strength or ductility. However, techniques using advanced composite materials are established. The column's splice zone is the most critical zone that failed under seismic loads. There are three types of splice zone failure that can be observed under seismic action, namely, Failure of the flexural plastic hinge region, shear failure and failure due to short lap splice. A lapped splice transfers the force from one bar to another through the concrete surrounding both bars. At any point along the splice, force is transferred from one bar by a bond to the surrounding concrete and also by a bond to the other bar of the pair forming the splice. The integrity of the lap splice depends on the development of adequate bond length. The R.C. columns built in seismic regions are expected to undergo a large number of inelastic deformation cycles while maintaining the overall strength and stability of the structure. This can be ensured by proper confinement of the concrete core. The last type of failure is focused in this research. There are insufficient studies that address the problem of strengthening existing reinforced concrete columns at splice zone through confinement with “advanced composite materials". Accordingly, more investigation regarding the seismic behavior of strengthened reinforced concrete columns using the new generation of composite materials such as (Carbon fiber polymer), (Glass fiber polymer), (Armiad fiber polymer).

Keywords: strengthening, columns, advanced composite materials, earthquakes

Procedia PDF Downloads 47

Authors: R. Ziaie Moayed, M. Mortezaee

Abstract:

An important and influential factor in design and determining the safety factor in Soil Nailing is the ultimate pullout capacity, or, in other words, bond strength. This important parameter depends on several factors such as material and soil texture, method of implementation, excavation diameter, friction angle between the nail and the soil, grouting pressure, the nail depth (overburden pressure), the angle of drilling and the degree of saturation in soil. Federal Highway Administration (FHWA), a customary regulation in the design of nailing, is considered only the effect of the soil type (or rock) and the method of implementation in determining the bond strength, which results in non-economic design. The other regulations are each of a kind, some of the parameters affecting bond resistance are not taken into account. Therefore, in the present paper, at first the relationships and tables presented by several valid regulations are presented for estimating the ultimate pullout capacity, and then the effect of several important factors affecting on ultimate Pullout capacity are studied. Finally, it was determined, the effect of overburden pressure (in method of injection with pressure), soil dilatation and roughness of the drilling surface on pullout strength is incremental, and effect of degree of soil saturation on pullout strength to a certain degree of saturation is increasing and then decreasing. therefore it is better to get help from nail pullout-strength test results and numerical modeling to evaluate the effect of parameters such as overburden pressure, dilatation, and degree of soil saturation, and so on to reach an optimal and economical design.

Keywords: soil nailing, pullout capacity, federal highway administration (FHWA), grout

Procedia PDF Downloads 124

Authors: Mohammed Auwal Ibrahim, Aminu Mohammed

Abstract:

Stigmasterol has previously been reported to possess antitrypanosomal activity using in vitro and in vivo models. However, the mechanism of antitrypanosomal activity is yet to be elucidated. In the present study, molecular docking was used to decipher the mode of interaction and binding affinity of stigmasterol to three known antitrypanosomal drug targets viz; adenosine kinase, ornithine decarboxylase and triose phosphate isomerase. Stigmasterol was found to bind to the selected trypanosomal enzymes with minimum binding energy of -4.2, -6.5 and -6.6 kcal/mol for adenosine kinase, ornithine decarboxylase, and triose phosphate isomerase respectively. However, hydrogen bond was not involved in the interaction of stigmasterol with all the three enzymes, but hydrophobic interaction seemed to play a vital role in the binding phenomenon which was predicted to be non-competitive like type of inhibition. It was concluded that binding to the three selected enzymes, especially triose phosphate isomerase, might be involved in the antitrypanosomal activity of stigmasterol but not mediated via a hydrogen bond interaction.

Keywords: antitrypanosomal, in silico, molecular docking, stigmasterol

Procedia PDF Downloads 238

Authors: M. S. Gaafar, S. Y. Marzouk

Abstract:

Sodium borosilicate glasses doped with different content of NdF3 mol % have been prepared by rapid quenching method. Ultrasonic velocities (both longitudinal and shear) measurements have been carried out at room temperature and at ultrasonic frequency of 4 MHz. Elastic moduli, Debye temperature, softening temperature and Poisson's ratio have been obtained as a function of NdF3 modifier content. Results showed that the elastic moduli, Debye temperature, softening temperature and Poisson's ratio have very slight change with the change of NdF3 mol % content. Based on FTIR spectroscopy and theoretical (Bond compression) model, quantitative analysis has been carried out in order to obtain more information about the structure of these glasses. The study indicated that the structure of these glasses is mainly composed of SiO4 units with four bridging oxygens (Q4), and with three bridging and one nonbridging oxygens (Q3).

Keywords: borosilicate glasses, ultrasonic velocity, elastic moduli, FTIR spectroscopy, bond compression model

Procedia PDF Downloads 383

Authors: Setareh Shekarsaraei, Marjan Moridi, Nasser L. Hadipour

Abstract:

In this study, nuclear magnetic resonance spectroscopy and nuclear quadrupole resonance spectroscopy parameters of 14N (Nitrogen in imidazole ring) in N–H…O hydrogen bonding for Histidine hydrochloride monohydrate were calculated via density functional theory. We considered a five-molecule model system of Histidine hydrochloride monohydrate. Also, we examined the trends of environmental effect on hydrogen bonds as well as cooperativity. The functional used in this research is M06-2X which is a good functional and the obtained results have shown good agreement with experimental data. This functional was applied to calculate the NMR and NQR parameters. Some correlations among NBO parameters, NMR, and NQR parameters have been studied which have shown the existence of strong correlations among them. Furthermore, the geometry optimization has been performed using M062X/6-31++G(d,p) method. In addition, in order to study cooperativity and changes in structural parameters, along with increase in cluster size, natural bond orbitals have been employed.

Keywords: hydrogen bonding, density functional theory (DFT), natural bond orbitals (NBO), cooperativity effect

Procedia PDF Downloads 427

Authors: Abhishek Kumar Gupta

Abstract:

Atomistic Molecular Dynamics (MD) Simulations have been performed to study the effect of monovalent salt i.e. NaCl concentration (Cs) and chain degree of neutralization (f) on the structure and dynamics of anionic poly(methacrylic acid) (PMA) in dilute aqueous solutions. In the present study, the attention is to unveil the conformational structure, hydrogen-bonding, local polyion-counterion structure, h-bond dynamics, chain dynamics and thermodynamic enthalpy of solvation of a-PMA in dilute aqueous solutions as a function of salt concentration, Cs and f. The results have revealed that at low salt concentration, the conformational radius of gyration (Rg) increases and then decreases reaching a maximum in agreement with the reported light scattering experimental results. The Rg at f = 1 shows a continual decrease and acquire a plateau value at higher salt concentration in agreement with results obtained by light scattering experiments. The radial distribution functions between PMA, salt and water atoms has been computed with respect to atom and centre-of-mass to understand the intermolecular structure in detail. The results pertaining to PMA chain conformations and hydrogen bond autocorrelation function showcasing the h-bond dynamics will be presented. The results pertaining to chain dynamics will be presented. The results pertaining to counterion condensation on the PMA chain shows greater condensation of Na+ ions on to the carboxylate ions with increase in salt concentration. Moreover, the solvation enthalpy of the system as a function of salt concentration will be presented.

Keywords: conformations, molecular dynamics simulations, NaCl concentration, radial distribution functions

Procedia PDF Downloads 78

Authors: Shang-Hen Wu, Yung-Chen Lin, Wei-Song Chang, Ming-Ju Lin

Abstract:

This study investigated whether the repeated bout effect (RBE) of knee flexors (KF) eccentric exercise would be changed in muscle-tendon lengths. Eight healthy university male students used their KF of non-dominant leg and performed a bout of 60 maximal isokinetic (30°/s) eccentric contractions (MaxECC1). A week after MaxECC1, all subjects used the same KF to perform a subsequent bout of MaxECC2. Changes in maximal isokinetic voluntary contraction torque (MVC-CON), muscle soreness (SOR), relaxed knee joint angle (RANG), leg circumference (CIR), and ultrasound images (UI; muscle-tendon length and muscle angle) were measured before, immediately after, 1-5 days after each bout. Two-way ANOVA was used to analyze all the dependent variables. After MaxECC1, all the dependent variables (e.g. MVC-CON: ↓30%, muscle-tendon length: ↑24%, muscle angle: ↑15%) showed significantly change. Following MaxECC2, all the above dependent variables (e.g. MVC-CON：↓21%, tendon length: ↑16%, muscle angle: ↑6%) were significantly smaller than those of MaxECC1. These results of this study found that protective effect conferred by MaxECC1 against MaxECC2, and changes in muscle damage indicators, muscle-tendon length and muscle angle following MaxECC2 were smaller than MaxECC1. Thus, the amount of shift of muscle-tendon length and muscle angle was related to the RBE.

Keywords: eccentric exercise, maximal isokinetic voluntary contraction torque, repeated bout effect, ultrasound

Procedia PDF Downloads 307

Authors: F. Atheer, Al-Saoudi, Robin Kalfat, Riadh Al-Mahaidi

Abstract:

Over the last two decades, externally bonded fiber reinforced polymer (FRP) composites bonded to concrete substrates has become a popular method for strengthening reinforced concrete (RC) highway and railway bridges. Such structures are exposed to severe cyclic loading throughout their lifetime often resulting in fatigue damage to structural components and a reduction in the service life of the structure. Since experimental and numerical results on the fatigue performance of FRP-to-concrete joints are still limited, the current research focuses on assessing the fatigue performance of externally bonded FRP-to-concrete joints using a direct shear test. Some early results indicate that the stress ratio and the applied cyclic stress level have a direct influence on the fatigue life of the externally bonded FRP. In addition, a calibrated finite element model is developed to provide further insight into the influence of certain parameters such as: concrete strength, FRP thickness, number of cycles, frequency and stiffness on the fatigue life of the FRP-to-concrete joints.

Keywords: FRP, concrete bond, control, fatigue, finite element model

Procedia PDF Downloads 417

Authors: J. Thirunavukkarasu, M. Poulet, T. Turner, S. Pickering

Abstract:

Composite waste from manufacturing can consist of different fiber materials, including blends of different fiber. Commercially, the recycling of composite waste is currently limited to carbon fiber waste and recycling glass fiber waste is currently not economically viable due to the low cost of virgin glass fiber and the reduced mechanical properties of the recovered fibers. For this reason, the recycling of hybrid fiber materials, where carbon fiber is combined with a proportion of glass fiber, cannot be processed economically. Therefore, a separation method is required to remove the glass fiber materials during the recycling process. An electrostatic separation method is chosen for this work because of the significant difference between carbon and glass fiber electrical properties. In this study, an experimental rig has been developed to measure the electrostatic charge achievable as the materials are passed through a tube. A range of particle lengths (80-100 µm, 6 mm and 12 mm), surface state conditions (0%SA, 2%SA and 6%SA), and several tube wall materials have been studied. A polytetrafluoroethylene (PTFE) tube and recycled without sizing agent was identified as the most suitable parameters for the electrical separation method. It was also found that shorter fiber lengths helped to encourage particle flow and attain higher charge values. These findings can be used to develop a separation process to enable the cost-effective recycling of hybrid fiber composite waste.

Keywords: electrostatic charging, hybrid fiber composites, recycling, short fiber composites

Procedia PDF Downloads 99

Authors: Hugo Daneluzzo, Christelle Rabbat, Alan Jean-Marie

Abstract:

Water electrolysis is one of the most advanced technologies for producing hydrogen and can be easily combined with electricity from different sources. Under the influence of electric current, water molecules can be split into oxygen and hydrogen. The production of hydrogen by water electrolysis favors the integration of renewable energy sources into the energy mix by compensating for their intermittence through the storage of the energy produced when production exceeds demand and its release during off-peak production periods. Among the various electrolysis technologies, anion exchange membrane (AEM) electrolyser cells are emerging as a reliable technology for water electrolysis. Modeling and simulation are effective tools to save time, money, and effort during the optimization of operating conditions and the investigation of the design. The modeling and simulation become even more important when dealing with multiphysics dynamic systems. One of those systems is the AEM electrolysis cell involving complex physico-chemical reactions. Once developed, models may be utilized to comprehend the mechanisms to control and detect flaws in the systems. Several modeling methods have been initiated by scientists. These methods can be separated into two main approaches, namely equation-based modeling and graph-based modeling. The former approach is less user-friendly and difficult to update as it is based on ordinary or partial differential equations to represent the systems. However, the latter approach is more user-friendly and allows a clear representation of physical phenomena. In this case, the system is depicted by connecting subsystems, so-called blocks, through ports based on their physical interactions, hence being suitable for multiphysics systems. Among the graphical modelling methods, the bond graph is receiving increasing attention as being domain-independent and relying on the energy exchange between the components of the system. At present, few studies have investigated the modelling of AEM systems. A mathematical model and a bond graph model were used in previous studies to model the electrolysis cell performance. In this study, experimental data from literature were simulated using OpenModelica using bond graphs and mathematical approaches. The polarization curves at different operating conditions obtained by both approaches were compared with experimental ones. It was stated that both models predicted satisfactorily the polarization curves with error margins lower than 2% for equation-based models and lower than 5% for the bond graph model. The activation polarization of hydrogen evolution reactions (HER) and oxygen evolution reactions (OER) were behind the voltage loss in the AEM electrolyzer, whereas ion conduction through the membrane resulted in the ohmic loss. Therefore, highly active electro-catalysts are required for both HER and OER while high-conductivity AEMs are needed for effectively lowering the ohmic losses. The bond graph simulation of the polarisation curve for operating conditions at various temperatures has illustrated that voltage increases with temperature owing to the technology of the membrane. Simulation of the polarisation curve can be tested virtually, hence resulting in reduced cost and time involved due to experimental testing and improved design optimization. Further improvements can be made by implementing the bond graph model in a real power-to-gas-to-power scenario.

Keywords: hydrogen production, anion-exchange membrane, electrolyzer, mathematical modeling, multiphysics modeling

Procedia PDF Downloads 53

Authors: Aibek Kukpayev, Dhawal Shah

Abstract:

Combustion of sour fuels containing high amount of sulfur leads to the formation of sulfur oxides, which adversely harm the environment and has a negative impact on human health. Considering this, several legislations have been imposed to bring down the sulfur content in fuel to less than 10 ppm. In recent years, novel deep eutectic solvents (DESs) have been developed to achieve deep desulfurization, particularly to extract thiophenic compounds from liquid fuels. These novel DESs, considered as analogous to ionic liquids are green, eco-friendly, inexpensive, and sustainable. We herein, using molecular dynamic simulation, analyze the interactions of metal-based DESs with model oil consisting of thiophenic compounds. The DES used consists of polyethylene glycol (PEG-200) as a hydrogen bond donor, choline chloride (ChCl) or tetrabutyl ammonium chloride (TBAC) as a hydrogen bond acceptor, and cobalt chloride (CoCl₂) as metal salt. In particular, the combination of ChCl: PEG-200:CoCl₂ at a ratio 1:2:1 and the combination of TBAC:PEG-200:CoCl₂ at a ratio 1:2:0.25 were simulated, separately, with model oil consisting of octane and thiophenes at 25ᵒC and 1 bar. The results of molecular dynamics simulations were analyzed in terms of interaction energies between different components. The simulations revealed a stronger interaction between DESs/thiophenes as compared with octane/thiophenes, suggestive of an efficient desulfurization process. In addition, our analysis suggests that the choice of hydrogen bond acceptor strongly influences the efficiency of the desulfurization process. Taken together, the results also show the importance of the metal ion, although present in small amount, in the process, and the role of the polymer in desulfurization of the model fuel.

Keywords: deep eutectic solvents, desulfurization, molecular dynamics simulations, thiophenes

Procedia PDF Downloads 113

Authors: Afsaneh Ghorbanzadeh, Afshin Farahbakhsh, Zakieh Bayat

Abstract:

The drug capsulation was used for release and targeted delivery in determined time, place and temperature or pH. The DOX nanocapsules were used to reduce and to minimize the unwanted side effects of drug. In this paper, the encapsulation methods of doxorubicin (DOX) and the labeling it by the magnetic core of iron (Fe3O4) has been studied. The Fe3O4 was conjugated with DOX via hydrazine bond. The solution was capsuled by the sensitive polymer of heat or pH such as chitosan-g-poly (N-isopropylacrylamide-co-N,N-dimethylacrylamide), dextran-g-poly(N-isopropylacrylamide-co-N,N-dimethylacrylamide) and mPEG-G2.5 PAMAM by hydrazine bond. The drug release was very slow at temperatures lower than 380°C. There was a rapid and controlled drug release at temperatures higher than 380°C. According to experiments, the use mPEG-G2.5PAMAM is the best method of DOX nanocapsules synthesis, because in this method, the drug delivery time to certain place is lower than other methods and the percentage of released drug is higher. The synthesized magnetic carrier system has potential applications in magnetic drug-targeting delivery and magnetic resonance imaging.

Keywords: drug carrier, drug release, doxorubicin, iron oxide NPs

Procedia PDF Downloads 391

Authors: Nelson Bii, Christopher Ouma, John Odhiambo

Abstract:

Non-response is a potential source of errors in sample surveys. It introduces bias and large variance in the estimation of finite population parameters. Regression models have been recognized as one of the techniques of reducing bias and variance due to random non-response using auxiliary data. In this study, it is assumed that random non-response occurs in the survey variable in the second stage of cluster sampling, assuming full auxiliary information is available throughout. Auxiliary information is used at the estimation stage via a regression model to address the problem of random non-response. In particular, the auxiliary information is used via an improved Nadaraya-Watson kernel regression technique to compensate for random non-response. The asymptotic bias and mean squared error of the estimator proposed are derived. Besides, a simulation study conducted indicates that the proposed estimator has smaller values of the bias and smaller mean squared error values compared to existing estimators of finite population mean. The proposed estimator is also shown to have tighter confidence interval lengths at a 95% coverage rate. The results obtained in this study are useful, for instance, in choosing efficient estimators of the finite population mean in demographic sample surveys.

Keywords: mean squared error, random non-response, two-stage cluster sampling, confidence interval lengths

Procedia PDF Downloads 107

Authors: Waisu Iliyasu

Abstract:

It is a well-known fact that the Hausa people have, since time immemorial, had a distinct culture of living together and assisting one another. In fact, the communal bond has been an important aspect that bound society together. Over the years, this communal bond has been eroded, giving way to an individualistic society whereby everyone lives a different way of life free from social cohesion and family bonds. It is against this backdrop the paper examines the forces of change in Hausa society and their effect on communal living. The paper also highlights the factors and actors involved in such change and how, in the later years of Nigeria’s independence, such factors transformed the social, political and economic structures of Hausa society in Northern Nigeria. In writing this paper, qualitative research is used in which questionnaires and oral interviews were used as a method of data collection. Along this way, other sources like primary and secondary are also used extensively in writing the paper. The concluding part of the paper reveals that unless the problems of elitism, corruption and poverty are addressed, the gap between have and have-nots, wealthy and poor, literate and illiterate, will continue to widen, thereby leading to an individualistic society that negates all forms of communal living.

Keywords: communalism, individualism, historical insights, Hausa land

Procedia PDF Downloads 39

Authors: Caroline Alice Rouget-Virbel, F. Dean Toste

Abstract:

Heterobimetallic systems have been precedented in a wide array of bioinorganic and heterogeneous catalytic settings, in which cooperative bond-breaking and bond-forming events mediated by neighboring metal sites have been proposed but are challenging to study and characterize. Heterodinuclear transition-metal catalysis has recently emerged as a promising strategy to tackle challenging chemical transformations, including C−C and C−X couplings as well as small molecule activation. It has been shown that these reactions can traverse nontraditional mechanisms, reactivities, and selectivities when homo- and heterobimetallic systems are employed. Moreover, stoichiometric studies of transmetallation from gold complexes have demonstrated that R transfer from PPh3–Au(I)R to Cp- and Cp*-ligated group 8/9 complexes is a viable elementary step. With these considerations in mind, we hypothesized that heterobimetallic Au–M complexes could serve as a viable and tunable catalyst platform to explore mechanisms and reactivity. In this work, heterobimetallic complexes containing Au(I) centers tethered to Ir(III) and Rh(III) piano stool moieties were synthesized and characterized. Preliminary application of these complexes to a catalytic allylic arylation reaction demonstrates bimetallic cooperativity relative to their monomeric metal components.

Keywords: heterobimetallic, catalysis, gold, rhodium

Procedia PDF Downloads 156

Authors: Mazin Mohammed S. Sarhan

Abstract:

This study presents the performance of concrete beams reinforced with steel plates as a technique of reinforcement. Three reinforced concrete beams with the dimensions of 200 mm x 300 mm x 4000 mm (width x height x length, respectively) were experimentally investigated under flexural loading. The deformed steel bars were used as the main reinforcement for the first beam. A steel plate placed horizontally was used as the main reinforcement for the second beam. The bond between the steel plate and the surrounding concrete was enhanced by using steel bolts (with a diameter of 20 mm and length of 100 mm) welded to the steel plate at a regular distance of 200 mm. A pair of steel plates placed vertically was used as the main reinforcement for the third beam. The bond between the pair steel plates and the surrounding concrete was enhanced by using 4 equal steel angles (with the dimensions of 75 mm x 75 mm and the thickness of 8 mm) for each vertical steel plate. Two steel angles were welded at each end of the steel plate. The outcomes revealed that the bending stiffness of the beams reinforced with steel plates was higher than that reinforced with deformed steel bars. Also, the flexural ductile behavior of the second beam was much higher than the rest beams.

Keywords: concrete beam, deflection, ductility, plate

Procedia PDF Downloads 132

Authors: Mehrdad Karimi, Farshad Negintaji

Abstract:

This study has examined the appearance of identity in the urban landscape and its effects on the natural factors. For this purpose, the components of place identity, emotional attachment, place dependence and social bond which totally constitute place attachment, measures it in three domains of cognitive (place identity), affective (emotional attachment) and behavioral (place dependence and social bond). In order to measure the natural factors, three components of the absolute elements, living entities, natural elements have been measured. The study is descriptive and the statistical population has been Yasouj, a city in Iran. To analyze the data the SPSS software has been used. The results in two level of descriptive and inferential statistics have been investigated. In the inferential statistics, Pearson correlation coefficient test has been used to evaluate the research hypotheses. In this study, the variable of identity is in high level and the natural factors are also in high level. These results indicate a positive relationship between place identity and natural factors. Development of environment and reaching the quality level of the personality or identity will develop the individual and society.

Keywords: identity, place identity, landscape, urban landscape, landscaping

Procedia PDF Downloads 487

Authors: Shan Faiz, Arfat Anis, Saeed M. Al-Zarani

Abstract:

High density polyethylene (HDPE) and poly benzimidazole fiber (PBI) composites were prepared by melt blending in a twin screw extruder (TSE). The thermo-mechanical properties of PBI fiber reinforced HDPE composite samples (1%, 4% and 8% fiber content) of fiber lengths 3 mm and 6 mm were investigated using differential scanning calorimeter (DSC), universal testing machine (UTM), rheometer and scanning electron microscopy (SEM). The effect of fiber content and fiber lengths on the thermo-mechanical properties of the HDPE-PBI composites was studied. The DSC analysis showed decrease in crystallinity of HDPE-PBI composites with the increase of fiber loading. Maximum decrease observed was 12% at 8% fiber length. The thermal stability was found to increase with the addition of fiber. T50% was notably increased to 40oC for both grades of HDPE using 8% of fiber content. The mechanical properties were not much affected by the increase in fiber content. The optimum value of tensile strength was achieved using 4% fiber content and slight increase of 9% in tensile strength was observed. No noticeable change was observed in flexural strength. In rheology study, the complex viscosities of HDPE-PBI composites were higher than the HDPE matrix and substantially increased with even minimum increase of PBI fiber loading i.e. 1%. We found that the addition of the PBI fiber resulted in a modest improvement in the thermal stability and mechanical properties of the prepared composites.

Keywords: PBI fiber, high density polyethylene, composites, melt blending

Procedia PDF Downloads 329

Authors: Seba Quqandi

Abstract:

This study investigates the bond that people form using their assistive devices and the tactics applied during the product design process to help improve the user experience leading to a long-term product relationship. The aim is to develop a conceptual framework with which to describe and analyze the bond people form with their assistive devices and to integrate human emotions as a factor during the development of the product design process. The focus will be on the assistive technology market, namely, the Aid-For-Daily-Living market for situational impairments, to increase the quality of wellbeing. Findings will help us better understand the real issues of the product experience concerning people’s interaction throughout the product performance, establish awareness of the emotional effects in the daily interaction that fosters the product attachment, and help product developers and future designers create a connection between users and their assistive devices. The research concludes by discussing the implications of these findings for professionals and academics in the form of experiments in order to identify new areas that can stimulate new /or developed design directions.

Keywords: experience design, interaction design, emotion, design psychology, assistive tools, customization, userentred design

Procedia PDF Downloads 190

Authors: Haider Al-Zubaidy, Xiao-Ling Zhao, Riadh Al-Mahaidi

Abstract:

In recent years, the technique adhesively-bonded fibre reinforced polymer (FRP) composites has found its way into civil engineering applications and it has attracted a widespread attention as a viable alternative strategy for the retrofitting of civil infrastructure such as bridges and buildings. When adopting this method, adhesive has a significant role and controls the general performance and degree of enhancement of the strengthened and/or upgraded structures. This is because the ultimate member strength is highly affected by the failure mode which is considerably dependent on the utilised adhesive. This paper concerns with experimental investigations on the effect of the adhesive used on the bond between CFRP patch and steel plate under medium impact tensile loading. Experiment were conducted using double strap joints and these samples were prepared using two different types of adhesives, Araldite 420 and MBrace saturant. Drop mass rig was used to carry out dynamic tests at impact speeds of 3.35, 4.43 and m/s while quasi-static tests were implemented at 2mm/min using Instrone machine. In this test program, ultimate load-carrying capacity and failure modes were examined for all loading speeds. For both static and dynamic tests, the adhesive type has a significant effect on ultimate joint strength. It was found that the double strap joints prepared using Araldite 420 showed higher strength than those prepared utilising MBrace saturant adhesive. Failure mechanism for joints prepared using Araldite 420 is completely different from those samples prepared utilising MBrace saturant. CFRP failure is the most common failure pattern for joints with Araldite 420, whereas the dominant failure for joints with MBrace saturant adhesive is adhesive failure.

Keywords: CFRP/steel double strap joints, adhesives of different ductility, dynamic tensile loading, bond between CFRP and steel

Procedia PDF Downloads 211