Search results for: Intramolecular hydrogen bond

Authors: S. Heydarian

Abstract:

Proton transfer and hydrogen bonding are two aspects of the chemistry of hydrogen that respectively govern the behaviour and structure of many molecules, both simple and complex. All the theoretical enol and keto conformations of 1,3-diphenyl-1,3- propandion known as dibenzoylmethane (DBM), have been investigated by means of atoms in molecules (AIM) theory. It was found that the most stable conformers are those stabilized by hydrogen bridges.The aim of the present paper is a thorough conformational analysis of DBM (with special attention on chelated cis-enol conformers) in order to obtain detailed information on the geometrical parameters, relative stabilities and rotational motion of the phenyl groups. It is also important to estimate the barrier height for ptoton transfer and hydrogen bond strength, which are the main factors governing conformational stability.

Keywords: Acetylacetone, Atoms in molecules, Dibenzoylmethane, Intramolecular hydrogen bond, Resonanceconjugation

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Authors: Behnaz Shahrokh, Garnik N. Sargsyan, Arkadi B. Harutyunyan

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Investigations of the unimolecular decomposition of vinyl ethyl ether (VEE), vinyl propyl ether (VPE) and vinyl butyl ether (VBE) have shown that activation of the molecule of a ether results in formation of a cyclic construction - the transition state (TS), which may lead to the displacement of the thermodynamic equilibrium towards the reaction products. The TS is obtained by applying energy minimization relative to the ground state of an ether under the program MM2 when taking into account the hydrogen bond formation between a hydrogen atom of alkyl residue and the extreme atom of carbon of the vinyl group. The dissociation of TS up to the products is studied by energy minimization procedure using the mathematical program Gaussian. The obtained calculation data for VEE testify that the decomposition of this ether may be conditioned by hydrogen bond formation for two possible versions: when α- or β- hydrogen atoms of the ethyl group are bound to carbon atom of the vinyl group. Applying the same calculation methods to other ethers (VPE and VBE) it is shown that only in the case of hydrogen bonding between α-hydrogen atom of the alkyl residue and the extreme atom of carbon of the vinyl group (αH---C) results in decay of theses ethers.

Keywords: Gaussian, MM2, ethers, TS, decomposition

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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 has 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 effects.

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Authors: Rama Seshu Doguparti

Abstract:

This paper presents the experimental investigation on the bond behavior of geo polymer concrete. The bond behavior of geo polymer concrete cubes of grade M35 reinforced with 16 mm TMT rod is analyzed. The results indicate that the bond performance of reinforced geo polymer concrete is good and thus proves its application for construction.

Keywords: Geo polymer, Concrete, Bond Strength, Behaviour.

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Authors: Israel Núñez-Hernández, Peter C. Breedveld, Paul B. T. Weustink, Gilberto Gonzalez-A

Abstract:

This paper proposes a phasor representation of electrical networks by using bond graph methodology. A so-called phasor bond graph is built up by means of two-dimensional bonds, which represent the complex plane. Impedances or admittances are used instead of the standard bond graph elements. A procedure to obtain the steady-state values from a phasor bond graph model is presented. Besides the presentation of a phasor bond graph library in SIDOPS code, also an application example is discussed.

Keywords: Bond graphs, phasor theory, steady-state, complex power, electrical networks.

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Authors: Abbas Vahedian, Rijun Shrestha, Keith Crews

Abstract:

The bond mechanism between timber and fibre reinforced polymer (FRP) is relatively complex and is influenced by a number of variables including bond thickness, bond width, bond length, material properties, and geometries. This study investigates the influence of bond thickness on the behaviour of interface, failure mode, and bond strength of externally bonded FRP-to-timber interface. In the present study, 106 single shear joint specimens have been investigated. Experiment results showed that higher layers of FRP increase the ultimate load carrying capacity of interface; conversely, such increase led to decrease the slip of interface. Moreover, samples with more layers of FRPs may fail in a brittle manner without noticeable warning that collapse is imminent.

Keywords: FRP, single shear test, bond thickness, bond strength.

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Authors: O. Takakuwa, Y. Mano, H. Soyama

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This paper reveals the interaction between hydrogen and surface stress in austenitic stainless steel by X-ray diffraction stress measurement and thermal desorption analysis before and after being charged with hydrogen. The surface residual stress was varied by surface finishing using several disc polishing agents. The obtained results show that the residual stress near surface had a significant effect on hydrogen absorption behavior, that is, tensile residual stress promoted the hydrogen absorption and compressive one did opposite. Also, hydrogen induced equi-biaxial stress and this stress has a linear correlation with hydrogen content.

Keywords: Hydrogen embrittlement, Residual stress, Surface finishing, Stainless steel.

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Authors: M. Shariati, N. Tahouni, A. Khoshgard, M.H. Panjeshahi

Abstract:

Owing to extensive use of hydrogen in refining or petrochemical units, it is essential to manage hydrogen network in order to make the most efficient utilization of hydrogen. On the other hand, hydrogen is an important byproduct not properly used through petrochemical complexes and mostly sent to the fuel system. A few works have been reported in literature to improve hydrogen network for petrochemical complexes. In this study a comprehensive analysis is carried out on petrochemical units using a modified automated targeting technique which is applied to determine the minimum hydrogen consumption. Having applied the modified targeting method in two petrochemical cases, the results showed a significant reduction in required fresh hydrogen.

Keywords: Automated targeting, Hydrogen network, Petrochemical, Process integration.

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Authors: Vijaya Ilango, Avika Gupta

Abstract:

Hydrogen fuel is a zero-emission fuel which uses electrochemical cells or combustion in internal engines, to power vehicles and electric devices. Methods of   hydrogen storage for subsequent use span many approaches, including high pressures, cryogenics and chemical compounds that reversibly release H₂ upon heating. Most research into hydrogen storage is focused on storing hydrogen as a lightweight, compact energy carrier for mobile applications. With the accelerating demand for cleaner and more efficient energy sources, hydrogen research has attracted more attention in the scientific community. Until now, full implementation of a hydrogen-based energy system has been hindered in part by the challenge of storing hydrogen gas, especially onboard an automobile. New techniques being researched may soon make hydrogen storage more compact, safe and efficient. In   this overview, few hydrogen storage methods and mechanism of hydrogen uptake in carbon nanotubes are summarized.

Keywords: Carbon nanotubes, Chemisorption, Hydrogen storage, Physisorption.

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Authors: Mohamed H. Elhsnawi, Mesbah M. Salem, Saleh B. Mohamed

Abstract:

Numerical simulation performed to investigate the behavior of the high pressure hydrogen jetting of air. High pressure hydrogen (30–40 MPa) was injected to air at atmospheric pressure through 2mm orifice. Numerical simulations were performed with Kiva3V code with 2D axisymmetric geometry. Numerical simulations showed that auto ignition of high pressure hydrogen to air are possible due to molecular diffusion. Auto ignition was predicted at hydrogen-air contact surface due to mass and energy exchange between high temperature hydrogen and air heated by shock wave.

Keywords: Spontaneous Ignition, Diffusion Ignition, Hydrogen ignition, Hydrogen Jet.

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Authors: Masaki Tajima, Kenji Imou, Shinya Yokoyama

Abstract:

It was determined that woody biomass and livestock excreta can be utilized as hydrogen resources and hydrogen produced from such sources can be used to fill fuel cell vehicles (FCVs) at hydrogen stations. It was shown that the biomass transport costs for hydrogen production may be reduced the costs for co-generation. In the Tokyo Metropolitan Area, there are only a few sites capable of producing hydrogen from woody biomass in amounts greater than 200 m3/h-the scale required for a hydrogen station to be operationally practical. However, in the case of livestock excreta, it was shown that 15% of the municipalities in this area are capable of securing sufficient biomass to be operationally practical for hydrogen production. The differences in feasibility of practical operation depend on the type of biomass.

Keywords: Biomass Resources, Hydrogen Production, Hydrogen Station, Transport Cost.

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Authors: Seul-Kee Kim, Chi-Seung Lee, Myung-Hyun Kim, Jae-Myung Lee

Abstract:

In this study, the hydrogen transport phenomenon was numerically evaluated by using hydrogen-enhanced localized plasticity (HELP) mechanisms. Two dominant governing equations, namely, the hydrogen transport model and the elasto-plastic model, were introduced. In addition, the implicitly formulated equations of the governing equations were implemented into ABAQUS UMAT user-defined subroutines. The simulation results were compared to published results to validate the proposed method.

Keywords: Hydrogen-enhanced localized plasticity (HELP), Hydrogen embrittlement, Hydrogen transport analysis, ABAQUS UMAT, Finite element method (FEM).

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Authors: Gilberto Gonzalez-A, Noe Barrera-G

Abstract:

An analysis of a synchronous generator in a bond graph approach is proposed. This bond graph allows to determine the simplified models of the system by using singular perturbations. Firstly, the nonlinear bond graph of the generator is linearized. Then, the slow and fast state equations by applying singular perturbations are obtained. Also, a bond graph to get the quasi-steady state of the slow dynamic is proposed. In order to verify the effectiveness of the singularly perturbed models, simulation results of the complete system and reduced models are shown.

Keywords: Bond graph modelling, synchronous generator, singular perturbations

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Authors: Wipada Ploysuksai, Pramoch Rangsunvigit, Santi Kulprathipanja

Abstract:

In this work, effects of catalysts (TiO2, and Nb2O5) were investigated on the hydrogen desorption of Mg(BH4)2. LiBH4 and MgCl2 with 2:1 molar ratio were mixed by using ball milling to prepare Mg(BH4)2. The desorption behaviors were measured by thermo-volumetric apparatus. The hydrogen desorption capacity of the mixed sample milled for 2 h was 4.78 wt% with a 2-step released. The first step occurred at 214 °C and the second step appeared at 374 °C. The addition of 16 wt% Nb2O5 decreased the desorption temperature in the second step about 66 °C and increased the hydrogen desorption capacity to 4.86 wt% hydrogen. The addition of TiO2 also improved the desorption temperature in the second step and the hydrogen desorption capacity. It decreased the desorption temperature about 71°C and showed a high amount of hydrogen, 5.27 wt%, released from the mixed sample. The hydrogen absorption after desorption of Mg(BH4)2 was also studied under 9.5 MPa and 350 °C for 12 h.

Keywords: hydrogen storage, LiBH4, metal hydride, Mg(BH4)2

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Authors: Gilberto Gonzalez-A, Ignacio Rodríguez- A., Dunia Nuñez-P

Abstract:

A bond graph model of a two degrees of freedom PUMA is described. System inversion gives the system input required to generate a given system output. In order to get the system inversion of the PUMA manipulator, a linearization of the nonlinear bond graph is obtained. Hence, the bicausality of the linearized bond graph of the PUMA manipulator is applied. Thus, the bicausal bond graph provides a systematic way of generating the equations of the system inversion. Simulation results to verify the calculated input for a given output are shown.

Keywords: Bond graph, system inversion, bicausality, PUMA manipulator

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Authors: Jee-Sang Kim, Jong Ho Park

Abstract:

Geopolymer concretes are new class of construction materials that have emerged as an alternative to Ordinary Portland cement concrete. Considerable researches have been carried out on material development of geopolymer concrete; however, a few studies have been reported on the structural use of them. This paper presents the bond behaviors of reinforcement embedded in fly ash based geopolymer concrete. The development lengths of reinforcement for various compressive strengths of concrete, 20, 30 and 40 MPa, and reinforcement diameters, 10, 16 and 25 mm, are investigated. Total 27 specimens were manufactured and pull-out test according to EN 10080 was applied to measure bond strength and slips between concrete and reinforcements. The average bond strengths decreased from 23.06MPa to 17.26 MPa, as the diameters of reinforcements increased from 10mm to 25mm. The compressive strength levels of geopolymer concrete showed no significant influence on bond strengths in this study. Also, the bond-slip relations between geopolymer concrete and reinforcement are derived using non-linear regression analysis for various experimental conditions.

Keywords: Bond-slip relation, bond strength, geopolymer concrete, pull-out test.

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Authors: V. Heral

Abstract:

Ideas about the mechanism of heterogeneous catalytic hydrogenation are diverse. The Horiuti-Polanyi mechanism is most often referred to base on the idea of a semi-hydrogenated state. In our opinion, it does not represent a satisfactory explanation of the hydrogenation mechanism because, for example, (1) It neglects the fact that the bond of atomic hydrogen to the metal surface is strongly polarized, (2) It does not explain why a surface deprived of atomic hydrogen (by thermal desorption or by alkyne) loses isomerization capabilities, but hydrogenation capabilities remain preserved, (3) It was observed that during the hydrogenation of 1-alkenes, the reaction can be of the 0th order to hydrogen and to the alkene at the same time, which is excluded during the competitive adsorption of both reactants on the catalyst surface. We offer an alternative mechanism that satisfactorily explains many of the ambiguities: It is the idea of an independent course of olefin isomerization, catalyzed by acidic atomic hydrogen bonded on the surface of the catalyst, in addition to the hydrogenation itself, in which a two-layer complex appears on the surface of the catalyst: olefin bound to the surface and molecular hydrogen bound to it in the second layer. The rate-determining step of hydrogenation is the conversion of this complex into the final product. In our opinion, the Horiuti-Polanyi mechanism is flawed, and we naturally think that our two-layer theory better describes the experimental findings.

Keywords: Acidity of hydrogenation catalyst, Horiuti-Polanyi, hydrogenation, two-layer hydrogenation.

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Authors: Dimitris Georgoutsos, Petros M. Migiakis

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The concurrent era is characterised by strengthened interactions among financial markets and increased capital mobility globally. In this frames we examine the effects the international financial integration process has on the European bond markets. We perform a comparative study of the interactions of the European and international bond markets and exploit Cointegration analysis results on the elimination of stochastic trends and the decomposition of the underlying long run equilibria and short run causal relations. Our investigation provides evidence on the relation between the European integration process and that of globalisation, viewed through the bond markets- sector. Additionally the structural formulation applied, offers significant implications of the findings. All in all our analysis offers a number of answers on crucial queries towards the European bond markets integration process.

Keywords: financial integration, bond markets, cointegration

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Authors: Gilberto Gonzalez-A, Octavio Barriga

Abstract:

A bond graph model of a hydroelectric plant is proposed. In order to analyze the system some structural properties of a bond graph are used. The structural controllability of the hydroelctric plant is described. Also, the steady state of the state variables applying the bond graph in a derivative causality assignment is obtained. Finally, simulation results of the system are shown.

Keywords: Bond graph, hydraulic plant, steady state.

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Authors: V. Karri, W. K. Yap, J. Titchen

Abstract:

A renewable energy system discussed in this paper is a stand-alone wind-hydrogen system for a remote island in Australia. The analysis of an existing wind-diesel power system was performed. Simulation technique was used to model the power system currently employed on the island, and simulated different configurations of additional hydrogen energy system. This study aims to determine the suitable hydrogen integrated configuration to setting up the prototype system for the island, which helps to reduce the diesel consumption on the island. A set of configurations for the hydrogen system and associated parameters that consists of wind turbines, electrolysers, hydrogen internal combustion engines, and storage tanks has been purposed. The simulation analyses various configurations that perfectly balances the system to meet the demand on the island.

Keywords: Hydrogen power systems, hydrogen internal combustion engine, modeling and simulation of hydrogen power systems.

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Authors: Haroun A.K. Shahad, Nabeel Abdul-Hadi

Abstract:

Experiments were carried out to evaluate the influence of the addition of hydrogen to the inlet air on the performance of a single cylinder direct injection diesel engine. Hydrogen was injected in the inlet manifold. The addition of hydrogen was done on energy replacement basis. It was found that the addition of hydrogen improves the combustion process due to superior combustion characteristics of hydrogen in comparison to conventional diesel fuels. It was also found that 10% energy replacement improves the engine thermal efficiency by about 40% and reduces the sfc by about 35% however the volumetric efficiency was reduced by about 35%.

Keywords: Hydrogen, Blended fuel, Manifold injection , Performance , Combustion

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Authors: Israel Núñez-Hernández, Peter C. Breedveld, Paul B. T. Weustink, Gilberto Gonzalez-A

Abstract:

This paper presents the use of phasor bond graphs to obtain the steady-state behavior of a synchronous generator. The phasor bond graph elements are built using 2D multibonds, which represent the real and imaginary part of the phasor. The dynamic bond graph model of a salient-pole synchronous generator is showed, and verified viz. a sudden short-circuit test. The reduction of the dynamic model into a phasor representation is described. The previous test is executed on the phasor bond graph model, and its steady-state values are compared with the dynamic response. Besides, the widely used power (torque)-angle curves are obtained by means of the phasor bond graph model, to test the usefulness of this model.

Keywords: Bond graphs, complex power, phasors, synchronous generator, short-circuit, open-circuit, power-angle curve.

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Authors: Sung-yong Choi, Woo-tai Jung, Young-hwan Park

Abstract:

This study intends to improve the bond performance of the polypropylene fiber used as reinforcing fiber for concrete by changing its shape into double crimped type through the enhancement its fabrication process. The bond performance of such double crimped fiber is evaluated by applying the JCI SF-8 (dog-bone shape) testing method. The test results reveal that the double crimped fiber develops bond performance improved by more than 19% compared to the conventional crimped type fiber. 

Keywords: Bond, Polypropylene, Fiber reinforcement, Macro fiber, Shape change.

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Authors: Hamoud Al-Hadrami, Hossein Emadi, Athar Hussain

Abstract:

Green hydrogen is quickly emerging as a new source of the renewable energy for the world. Hydrogen production using water electrolysis is deemed as an environmentally friendly and safe source of energy for transportation and other industries. However, storing high volumes of hydrogen seems to be a significant challenge. Abandoned hydrocarbon reservoirs are considered as viable hydrogen storage options because of the availability of the required infrastructure such as wells and surface facilities. However, long-term wellbore integrity in these wells could be a serious challenge. The aim of this research is to investigate the effect of stored hydrogen on the wellbore integrity such as casing cement. The methodology is to experimentally expose hydrogen to wet and dry cement and measure the impact on cement rheological and mechanical properties. Hydrogen reduces the compressive strength of a set cement if it gets in contact with the cement slurry. Also, mixing hydrogen with cement slurry slightly increases its density and rheological properties which need to be considered to have a successful primary cementing operation.

Keywords: Green hydrogen, underground storage, wellbore integrity, cement, compressive strength.

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Authors: Julian David Hunt, Andreas Nascimento

Abstract:

Green hydrogen is the most environmental, renewable alternative to produce hydrogen. However, an important challenge to make hydrogen a competitive energy carrier is a constant supply of renewable energy, such as solar, wind and hydropower. Given that the electricity generation potential of these sources vary seasonally and interannually, this paper proposes installing an electrolysis hydrogen production plant in a ship and move the ship to the locations where electricity is cheap, or where the seasonal potential for renewable generation is high. An example of electrolysis ship application is to produce green hydrogen with hydropower from the North region of Brazil and then sail to the Northeast region of Brazil and generate hydrogen using excess electricity from offshore wind power. The electrolysis ship concept is interesting because it has the flexibility to produce green hydrogen using the cheapest renewable electricity available in the market.

Keywords: Green hydrogen, electrolysis ship, renewable energies, seasonal variations.

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Authors: Gilberto Gonzalez-A, Jorge Madrigal

Abstract:

The steady state response of bond graphs representing passive and active suspension is presented. A bond graph with preferred derivative causality assignment to get the steady state is proposed. A general junction structure of this bond graph is proposed. The proposed methodology to passive and active suspensions is applied.

Keywords: Bond graph, steady state, active suspension.

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Authors: Gilberto Gonzalez-A

Abstract:

Bond graph models of an electrical transformer including the nonlinear saturation are presented. These models determine the relation between self and mutual inductances, and the leakage and magnetizing inductances of power transformers with two and three windings using the properties of a bond graph. The modelling and analysis using this methodology to three phase power transformers or transformers with internal incipient faults can be extended.

Keywords: Bond graph, electrical transformer, nonlinear saturation

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Authors: A. Goi, M. Trapido, N. Kulik

Abstract:

The hydrogen peroxide treatment was able to remediate chlorophenols, polycyclic aromatic hydrocarbons, diesel and transformer oil contaminated soil. Chemical treatment of contaminants adsorbed in peat resulted in lower contaminants- removal and required higher addition of chemicals than the treatment of contaminants in sand. The hydrogen peroxide treatment was found to be feasible for soil remediation at natural soil pH. Contaminants in soil could degrade with the addition of hydrogen peroxide only indicating the ability of transition metals ions and minerals of these metals presented in soil to catalyse the reaction of hydrogen peroxide decomposition.

Keywords: Hydrogen peroxide, oxidation, soil treatment, decontamination.

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Authors: Siong W. Lee, Kang H. Tan, En H. Yang

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This paper presents the results of an experimental study undertaken to evaluate the local bond stress-slip response of short embedment of reinforcing bars in normal concrete (NC) and high performance fiber reinforced cement composites (HPFRCC) blocks. Long embedment was investigated as well to gain insights on the distribution of strain, slip, bar stress and bond stress along the bar especially in post-yield range. A total of 12 specimens were tested, by means of pull-out of the reinforcing bars from concrete blocks. It was found that the enhancement of local bond strength can be reached up to 50% and ductility of the bond behavior was improved significantly if HPFRCC is used. Also, under a constant strain at loaded end, HPFRCC has delayed yielding of bars at other location from the loaded end. Hence, the reduction of bond stress was slower for HPFRCC in comparison with NC. Due to the same reason, the total slips at loaded end for HPFRCC was smaller than NC as expected. Test results indicated that HPFRCC has better bond slip behavior which makes it a suitable material to be employed in anchorage zone such as beam-column joints.

Keywords: Bond stress, high performance fiber reinforced cement composites, slip, strain.

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Authors: Maruful H. Mazumder, Raymond I. Gilbert, Zhen- T. Chang

Abstract:

A reliable estimate of the average bond stress within the anchorage of steel reinforcing bars in tension is critically important for the design of reinforced concrete member. This paper describes part of a recently completed experimental research program in the Centre for Infrastructure Engineering and Safety (CIES) at the University of New South Wales, Sydney, Australia aimed at assessing the effects of different factors on the anchorage requirements of modern high strength steel reinforcing bars. The study found that an increase in the anchorage length and bar diameter generally leads to a reduction of the average ultimate bond stress. By the extension of a well established analytical model of bond and anchorage, it is shown here that the differences in the average ultimate bond stress for different anchorage lengths is associated with the variable degree of plastic deformation in the tensile zone of the concrete surrounding the bar.

Keywords: Anchorage, Bond stress, Development length, Reinforced concrete.

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