• Bulletin of the Korean Chemical Society
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• v.18 no.8
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• pp.868-873
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• 1997

Nucleophilic substitution reactions of 1-phenylethyl chlorides (1-PEC; YC6H4CH(CH3)Cl) with phenoxides (XC6H4O-) and thiophenoxides (XC6H4S-) are investigated theoretically using the PM3 method. The Bronsted α and β values are greater for the phenoxides indicating a more advanced reaction in the transition state (TS) than for the thiophenoxides. This is supported by a greater magnitude of ρX (- 6.4 ∼ - 7.4) and ρXY (- 0.76) for the phenoxides than for the thiophenoxides (ρX = - 3.6 ∼ - 4.4 and ρXY = - 0.60). The percentage bond order changes, %Δn≠, suggest that the extents of bond making and breaking are similar for the phenoxides and hence the TS is symmetrical, but bond making is somewhat greater than bond cleavage for the thiophenoxides indicating an unsymmetrical TS. The reactions in the gas phase for both nucleophile series proceed by a SN2 mechanism with a tight TS and negative charge development on the reaction center carbon, Cα. The reactions in water investigated with model systems of benzyl and 1-phenylethyl chlorides using the Cramer-Truhlar solvation model (PM3-SM3) indicate that the reactions of 1-PEC are far more complex due to enhanced stabilization of the carbocation by the methyl substitution for a benzylic hydrogen.

• The Korean Journal of Food And Nutrition
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• v.8 no.3
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• pp.172-183
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• 1995

The nucleophilic substitution reactions of p-substituted benzyl bromide with l-substituted N,N-dimethylanilines in methanol and acetonitrile binary solvent mixture which is known to an isodielectric solvent system kinetically and the results are as follows. The positive charge is developed on the reaction center of the substrate and it means that the bond cleavage is preceded more than bond formation in the transition state on the analogy of Hammett px values. The bond form3tlon is not progressed in the case of electron donating substituent of substrate. However, the bond formation is much developed in the case of electron withdrawing substituent of substrate on the analogy of Hammett py values. The nucleophilic attacking ability is shown a highest at 80% (V/V) methanol content and the bond formation is well progressed at the same methanol composition on the result of a cross interaction coefficient, pxy. The result of transition state structure that is applicated to the potential energy surface model is in accord with the result that Is applicated to the reaction susceptibilities. The reaction Is subject to the polarity-polarizability term more than the hydrogen bond donor acidity term by application to the solvatochromic parameter eouation.

• Bulletin of the Korean Chemical Society
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• v.29 no.10
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• pp.1920-1926
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• 2008

We investigated the C-H bond activation mechanism of aldimine by the [RhCl$(PPH_3)_3$] model catalyst using DFT B3LYP//SBKJC/6-31G*/6-31G on GAMESS. Due to their potential utility in organic synthesis, C-H bond activation is one of the most active research fields in organic and organometallic chemistry. C-H bond activation by a transition metal catalyst can be classified into two types of mechanisms: direct C-H bond cleavage by the metal catalyst or a multi-step mechanism via a tetrahedral transition state. There are three structural isomers of [RhCl$(PH_3)_2$] coordinated aldimine that differ in the position of chloride with respect to the molecular plane. By comparing activation energies of the overall reaction pathways that the three isomeric structures follow in each mechanism, we found that the C-H bond activation of aldimine by the [RhCl$(PH_3)_3$] catalyst occurs through the tetrahedral intermediate.

• Structural Engineering and Mechanics
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• v.54 no.2
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• pp.319-336
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• 2015

Life cycle performance of corrosion affected RC structures is an important and challenging issue for effective infrastructure management. The accurate condition assessment of corroded RC structures mainly depends on the effective evaluation of deterioration occurring in the structures. Structural performance deterioration caused by reinforcement corrosion is a complex phenomenon which is generally uncertain and non-decreasing. Therefore, a stochastic modelling such as the gamma process can be an effective tool to consider the temporal uncertainty associated with performance deterioration. This paper presents a time-dependent reliability analysis of corrosion affected RC structures associated bond strength degradation. Initially, an analytical model to evaluate cracking in the concrete cover and the associated loss of bond between the corroded steel and the surrounding cracked concrete is developed. The analytical results of cover surface cracking and bond strength deterioration are examined by experimental data available. Then the verified analytical results are used for the stochastic deterioration modelling, presented here as gamma process. The application of the proposed approach is illustrated with a numerical example. The results from the illustrative example show that the proposed approach is capable of assessing performance of the bond strength of concrete structures affected by reinforcement corrosion during their lifecycle.

• Journal of the korean academy of Pediatric Dentistry
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• v.25 no.2
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• pp.285-291
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• 1998

The purpose of this study was to asses the shear bond strengths of 3 types of glass ionomer cement and 1 type of composite resin to dentinal surface with or without ZOE pretreatment. 80 extracted tooth specimens are divided into two groups; the control group (40 specimens) is not treated with ZOE and the other(40 specimens) is ZOE pretreated during 24 hours before bonding procedure. Shear bond strengths were measured with universal testing machine (Instron, Model 4301) and statistically processed by ANOVA and t-test. The results were as follows: 1. Bond strength of the ZOE treated experimental group showed lower than the control group, except chemical cured glass ionomer cement(p<0.05). 2. After ZOE surface treatment, the bond strength of composite resin was superior than glass ionomer cement and all experimental group was decreased (p<0.05). 3. It has nothing to do with ZOE surface treatment, that chemical curing glass ionomer cement was showed lowest bond strength.

• Steel and Composite Structures
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• v.17 no.6
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• pp.929-949
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• 2014

Thirty one push-out tests were carried out in order to investigate the bond behavior between shape steel, steel tube (named steels) and recycled aggregate concrete (RAC), including 11 steel reinforced recycled aggregate concrete (SRRAC) columns, 10 recycled aggregate concrete-filled circular steel tube (RACFCST) columns and 10 recycled aggregate concrete-filled square steel tube (RACFSST) columns. Eleven recycled coarse aggregate (RCA) replacement ratios (i.e., 0%, 10%, 20%, 30%, 40%, 50%, 60%, 70%, 80%, 90% and 100%) were considered for SRRAC specimens, while five RCA replacement ratios (i.e., 0%, 25%, 50%, 75% and 100%), concrete type and length-diameter ratio for recycled aggregate concrete-filled steel tube (RACFST) specimens were designed in this paper. Based on the test results, the influences of all variable parameters on the bond strength between steels and RAC were investigated. It was found that the load-slip curves at the loading end appeared the initial slip earlier than the curves at the free end. In addition, eight practical bond strength models were applied to make checking computations for all the specimens. The theoretical analytical model for interfacial bond shear transmission length in each type of steel-RAC composite columns was established through the mechanical derivation, which can be used to design and evaluate the performance of anchorage zones in steel-RAC composite structures.

• Steel and Composite Structures
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• v.23 no.6
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• pp.683-690
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• 2017

In the stability and sensitivity design and diagnosis approaches, there are various methodologies available. Bond graph modeling by lumping technique is one of the universal methodologies in methodical analysis used by many researchers in all over the world. The accuracy of the method is validated in different arenas. Bond graphs are a concise, pictorial representation of the energy storage, dissipation and exchange mechanisms of interacting dynamic systems, subsystems and components. This paper proposes a bond graph modeling for distributed parameter systems using lumping techniques. Therefore, a steel frame structure was modeled to analyze employing bond graph modeling of distributed system using lumping technique. In the analytical part, the effectiveness of bond graphs to model this system is demonstrated. The dynamic responses of the system were computed and compared with those computed from the finite element analysis. The calculated maximum deflection time histories were found to be comparable. The sensitivity and the stability of the steel frame structure was also studied in different aspects. Thus, the proposed methodology, with its simplicity, can be used for stability and sensitivity analyses as alternative to finite element method for steel structures. The major value brought in the practical design is the simplicity of the proposed method for steel structures.

• Journal of the Korean Chemical Society
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• v.37 no.9
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• pp.787-792
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• 1993

Semiempirical MNDO calculations are employed to study relation properties on bridging OH group with Al-O(P-O) bond length and Al-O-P bond angle of structural characteristics using birdging $(OH)_3AlOP(OH)_3$ and $(OH)_3AlOHP(OH)_3^+$ model culster. We know that the O-H bond dissociation energy of bridging OH group is increased with increasing Al-O(P-O) bond length and decreasing Al-O-P bond angle. The bridging OH group is formed into enlarged Al-O(P-O) bond length and shortened Al-O-P bond angle in bridging oxygen atom by a hydrogen migration. The negative net charge of bridging oxygen atom is increased with longer Al-O-P bond angle, while the positive net charge is decreased with longer Al-O-P bond angle.

• The Journal of Korean Academy of Prosthodontics
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• v.36 no.2
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• pp.336-354
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• 1998

Traditionally, many kinds of mechanical bonding techniques were used for bonding resins to the surface of the metal alloys. If there is a seperation between resin and metal junction by stress accumulation and temperature change of oral cavity, the cracks or crazing may occur, accompanied by failure of resin bonding to metal. This study was designed to compare the shear bond strength of the type IV gold alloy and Cr-Co alloy surfaces treated with various methods and thermocycling. Universal Instron (Model 1000) and scanning electron microscope (JEOL, Japan) was used to record the shear bond strength of 5 groups. Forty specimens were made for each group ; group 1 was treated with sandblasting only, group 2 was coated with V-primer after sandblasting, group 3 was coated with Metal primer, group 4 wase coated with MR Bond and group 5 was coated with silane. After treated with various methods, thermocycling was done for half of the each group. The surfaces of failed pattern were observed with SEM. The results were as follows : 1. Shear bond strength of the group 1 was lower than that of another groups in type IV gold alloys and bond strength of the group 1, 2 were lower than that of group 3, 4, 5 in Cr-Co alloys. 2. Shear bond strength of the gold alloy with resin was higher than that of Cr-Co alloy when specimens were coated with V-primer. 3. Shear bond strength of the Co-Cr alloys with resin was higher than that of gold alloys when specimens were coated with Metal primer. 4. The bond strength of all specimens did not decreased significantly after thermocycling. 5. Adhesive failures were found in group 1 and Cr-Co alloy in group 2, but adhesive and cohesive failures were found in another groups.

• Smart Structures and Systems
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• v.26 no.4
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• pp.403-418
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• 2020

In recent years, the use of Fiber Reinforced Polymers (FRPs) as one of the most common ways to increase the strength of concrete samples, has been introduced. Evaluation of the final strength of these specimens is performed with different experimental methods. In this research, due to the variety of models, the low accuracy and impact of different parameters, the use of new intelligence methods is considered. Therefore, using artificial intelligent-based models, a new solution for evaluating the bond strength of FRP is presented in this paper. 150 experimental samples were collected from previous studies, and then two new hybrid models of Imperialist Competitive Algorithm (ICA)-Artificial Neural Network (ANN) and Artificial Bee Colony (ABC)-ANN were developed. These models were evaluated using different performance indices and then, a comparison was made between the developed models. The results showed that the ICA-ANN model's ability to predict the bond strength of FRP is higher than the ABC-ANN model. Finally, to demonstrate the capabilities of this new model, a comparison was made between the five experimental models and the results were presented for all data. This comparison showed that the new model could offer better performance. It is concluded that the proposed hybrid models can be utilized in the field of this study as a suitable substitute for empirical models.