• Title/Summary/Keyword: Optimized H Type

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Comparison of Structural Types of Proline Pentamer by Quantum Chemical Calculation (QCC)

  • Jae-Ho Sim
    • International Journal of Advanced Culture Technology
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    • v.11 no.2
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    • pp.323-329
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    • 2023
  • In this study, Proline pentamer model was used to investigate change in the dihedral angle, intramolecular hydrogen bonding and formation energies during structural optimization. L-Proline (LP, as an imino acid residue) pentamers having four conformation types [β: φ/ψ=t−/t+, α: φ/ψ=g−/g−, PPII: φ/ψ=g−/t+ and Plike: φ/ψ= g−/g+] were carried out by QCC [B3LYP/6-31G(d,p)]. The optimized structure and formation energy were examined for designated structure. In LP, P-like and PPII types did not change by optimization, and β types were transformed into PPII having no H-bond independently of the designated ψ values. PPII was more stable than P-like by about 2.2 kcal/mol/mu. The hydrogen bond distances of d2(4-6) type H-bonds were 1.94 - 2.00Å. In order to understand the processes of the transformations, the changes of φ/ψ, distances of NH-OC (dNH/CO) and formation energies (ΔE, kcal/mol/mu) were examined.

Removal of Arsenic(V) from Aqueous Solutions by Using Natural Minerals

  • Mohapatra Debasish;Mishra Debaraj;Chaudhury G. Roy;Das R.P.;Park, Kyung-Ho
    • Resources Recycling
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    • v.15 no.5 s.73
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    • pp.38-46
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    • 2006
  • The removal of arsenic(V) using four different natural minerals were evaluated. Parameters like contact time, pH, adsorbent dosages, and As(V) concentration were optimized. The kinetics of adsorption was observed to be fast and reached equilibrium within 2h. As(V) adsorption on studied minerals was dependent on pH and followed a pseudo-second-order reaction model. For kaolin, maximum adsorption was found at pH 5.0. Whereas, in case of other three minerals, a pH range of 6.0-7.0 was found to be the best for As(V) adsorption. The maximum adsorption capacity (Q) was calculated by fitting Langmuir equation to the adsorption isotherms obtained under a specified condition. From the slope of best fit, the Q values were calculated to be 2.07, 2.15, 1.95 and 0.86 mg As(V)/g of bauxite, wad, iron ore and kaolin, respectively. Desorption of As(V) from loaded materials was dependent on the type of leaching reagents used. Based on the results, it was found that among the studied natural minerals, wad was the best As(V) adsorbent.

pH Control of Feed Water for HRSG with Additional Injection of NH3 (암모니아 추가 주입에 의한 배열회수보일러 급수의 수소이온농도 조절)

  • Mok, Yong-kang;Moon, Seung-Jae;Lee, Jae-Heon
    • Plant Journal
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    • v.11 no.2
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    • pp.32-38
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    • 2015
  • This study was conducted on combined cycle power plant consisting of HRSG with integral deaerator type to avoid tube failures of low pressure evaporator tubes. Based on the observation of pH variation at the discharge of boiler feed water pump by continuous pH measurement for a period of time, it was identified that pH of feed water is getting reduced as ammonia is distributed into vapor and liquid depending on the distribution ratio of ammonia in the LP drum after the deaerator. To solve this problem, the counterplan was prepared by reexamination of ammonia injection point and quantity. In conclusion, it was accomplished that 9.2~9.6 is the optimized pH range for boiler feed water by arranging additional piping for ammonia to inject directly to LP drum.

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A Systematic NMR Determination of α-D-Glucooligosaccharides, Effect of Linkage Type, Anomeric Configuration and Combination of Different Linkages Type on 13C Chemical Shifts for the Determination of Unknown Isomaltooligosaccharides

  • Goffin, Dorothee;Bystricky, Peter;Shashkov, Alexander S.;Lynch, Mary;Hanon, Emilien;Paquot, Michel;Savage, Angela V.
    • Bulletin of the Korean Chemical Society
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    • v.30 no.11
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    • pp.2535-2541
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    • 2009
  • Prebiotic isomaltooligosaccharide preparations contain $\alpha$-D-glucooligosaccharides comprising isomaltooligosaccharides (IMOs) and non-prebiotic maltooligosaccharides (MOs). They are both glucose oligosaccharides characterized by their degree of polymerization (DP) value (from 2 to $\sim$10), linkages types and positions (IMOs: $\alpha$-(1$\rightarrow$2, 3, 6 and in a lower proportion internal 1$\rightarrow$4) linkages, MOs: α-(1$\rightarrow$4) linkages). Their structure is the key factor for their prebiotic potential. In order to determine and elucidate the exact structure of unknown IMOs and MOs, unambiguous assignments of $^{13}C$ and $^1H$ chemical shifts of commercial standards, representative of IMOs and MOs diversity, have been determined using optimized standard one and two-dimensional experiments such as $^1H$ NMR, $^{13}C$ NMR, APT and ${^1}H-{^1}H$ COSY, TOCSY, NOESY and <$^1H-{^{13}}C$ heteronuclear HSQC, HSQC-TOCSY, and HMBC. Here we point out the differential effect of substitution by a glucose residue at different positions on chemical shifts of anomeric as well as ring carbons together with the effect of the reducing end configuration for low DP oligosaccharides and diasteroisotopic effect for H-6 protons. From this study, structural $^{13}C$ specific spectral features can be identified as tools for structural analysis of isomaltooligosaccharides.

Microstructural Characteristics of T-bar Welding Zone for Shipbuilding and Offshore Plants (조선해양플랜트용 T-bar 용접부의 미세조직학적 특성에 관한 연구)

  • Hwang, Y.J.;Choi, Y.S.;Jang, J.H.;Lee, S.I.;Gong, K.Y.;Lee, DG.
    • Transactions of Materials Processing
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    • v.27 no.5
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    • pp.296-300
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    • 2018
  • T-type and H-type section steels were generally used in shipbuilding and offshore plants and were produced by welding technology. These section steels were produced by handwork, and the supplying amounts can't satisfy the demand amounts of the fabrication companies. In case of fillet welding, there are some gaps in weld-joint region due to no groove preparation processing and it can occur crack initiation in the welded region. It is important to evaluate the microstructural and mechanical properties of welded zone to solve these problems. To satisfy the demand amounts of T-bar parts, automatic welding technology was introduced and several conditions as a function of welding speeds were carried out to improve the manufacturing speed. Heat-affected zone may be affected by variation of heat input and cooling rate through automatic welding speed and welding speed is necessary to be optimized. In this study, fusion zone and heat-affected zone were investigated by microstructural and mechanical analysis and were evaluated whether the welded parts were sound or not.

Extraction Equilibria and Solvent Sublation for Determination of Ultra Trace Bi(Ⅲ), In(Ⅲ) and TI(Ⅲ) in Water Samples by Ion-Pairs of Metal-2-Naphthoate Complexes and Tetrabutylammonium Ion

  • Kim, Young-Sang;Choi, Yoon-seok;Lee, Won
    • Bulletin of the Korean Chemical Society
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    • v.23 no.10
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    • pp.1381-1391
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    • 2002
  • The solvent sublation using ion pairs of metal-2-naphthoate(2-HNph) and tetrabutyl ammonium ($TBA^+$) ion has been studied for the concentration and determination of ultra trace Bi(III), In(III) and Tl(Ⅲ) ions in water samples. The partition coefficients ($K_p$) and the extraction percentages of 2-HNph and the ion pairs to methyl isobutyl ketone (MIBK) were obtained as basic data. After the ion pair $TBA^+$·M$(Nph)_4^-$ was formed in water samples, the analytes were concentrated by the solvent sublation and the elements were determined by GF-AAS. The pH of the sample solution, the amount of the ligand and counter ion added and stirring time were optimized for the efficient formation of the ion pair. The type and amount of optimum surfactant, bubbling time with nitrogen and the type of solvent were investigated for the solvent sublation as well. 10.0 mL of 0.1 M 2-HNph and 2.0 mL of 0.1 M $TBA^+$ were added to a 1.0 L sample solution at pH 5.0. After 2.0 mL of 0.2%(w/v) Triton X-100 was added, the ion pairs were extracted into 20.0 mL MIBK in a flotation cell by bubbling. The analytes were determined by a calibration curve method with measured absorbances in MIBK, and the recovery was 80-120%.

The Optimization Of SS-Type Deflection Yoke By Using Genetic Algorithm (유전 알고리즘을 이용한 SS형 편향코일의 형상 최적화)

  • Joo, K.J.;Yoon, I.G.;Kang, B.H.;Joe, M.C.;Hahn, S.Y.;Lee, H.B.
    • Proceedings of the KIEE Conference
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    • 1993.07b
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    • pp.971-973
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    • 1993
  • Deflection Yoke(the following, DY) is the important electric device of CRT which deflects R, G, B beans influencing magnetic field produced by yoke coils. Recently, DY is designed to the saddle/saddle type of coils, being proposed for high-definite and high-efficient CRT. This paper presents the optimization of pin-sectioned saddle coil's shape for minimizing gap between desired and practical deflections of electron beams by using Genetic Algorithm. Evolution Startegy is utilized in this paper, since evolution strategy is a kind of genetic algorithms finding the optimized values by choicing the better generation with comparing the parents and their children. Here, the children are generated by only mutations from the normal random variables. Evolution strategy has shown better powerful converge rate than the other genetic algorithms becuase of using only the mutation-operator.

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Optimization of Headspace Sampling Using Solid Phase Microextraction For Volatile Organic Acids in Different Tobacco Types

  • Lee, Jang-Mi;Lee, Jeong-Min;Son, Seong-Ae;Kwon, Young-Ju;Jang, Gi-Chui;Kim, Young-Ho
    • Journal of the Korean Society of Tobacco Science
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    • v.35 no.1
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    • pp.7-12
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    • 2013
  • A Solid-phase micro extraction(SPME) was evaluated as a tool for headspace sampling of tobacco samples. Several experimental parameters (sampling temperature, pH, and type of SPME fibers) were optimized to improve sampling efficiency in two aspects ; maximum adsorption and selective adsorption of volatile organic acids onto SPME fibers. Among four types of SPME fibers such as PDMS(Polydimethylsiloxane), PA(Polyacrylate), Car/PDMS (Carboxen/Polydimethylsiioxane) and PDMS/DVB(Polydimethylsiioxane/Divinylbenzene) which were investigated to determine the selectivity and adsorption efficiency. A variety of tobacco samples such as flue cured, burley and oriental were used in this study. The effect of these parameters was often dominated by the physical and chemical nature (volatility, polarity) of target compounds. This method allowed us to make important improvements in selectivity and sensitivity. The Car/PDMS fiber was shown to be the most efficient at extracting the 10 selected volatile organic acids. The parameters were optimized: $80^{\circ}C$ adsorption temperature, 30 min of adsorption time, $240^{\circ}C$ desorption temperature, 1 min of adsorption time.

A Combined Bearing Arrangement for High Damping Spindle Systems (고감쇠 주축 시스템을 위한 베어링의 복합배열에 관한 연구)

  • Lee, C.H.
    • Journal of the Korean Society for Precision Engineering
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    • v.13 no.10
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    • pp.139-145
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    • 1996
  • The machining accuracy and performance is largely influenced by the static, dynamic and thermal characteristics of spindle systems in machine tools, because the spindle system is a intermedium for cutting force from tool and machine powef from motor. Large cutting force and power are transmitted by bearing with a point or line contact. So, the spindle system is the static and dynamic weakest point in machine structure. For improvement of static stiffness of spindle system can be changed design parameters, such as diameter of spindle, stiffness of bearing and bearing span. But for dynamic stiffness, the change of the design parameters are not useful. In this paper, the combined bearing arrangement is suggested for high damping spindle system. The combined bearing arrangement is composed of tandem double back to back arrangement type ball bearins and a high damping hydrostatic bearing. The variation of static deflection and amplitude in first natural frequency is evaluated with the location of hydrostatic bearing between front and rear ball bearing. The optimized location of hydrostatic bearing for high static and dynamic stiffness is determined rapidly and exactly using the mode shape and transfer function of spindle. The calculation of damping effect on vibration by unbalance of grinding wheel and pulley in optimized spindle system is carried out to verify the validity of the combined bearing arrangement. Finally, the simulation of grinding process show that the surface roughness of workpiece with high damping spindle system is 60% better than with ball bearing spindle system.

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Solvent Extraction of Trace Amount of Ni(II) in Sea Water by using Salen[N,N'-bis(salicylidene)ethylenediamine] (Salen[N,N'-bis(salicylidene)ethylenediamine]을 이용한 해수 중 극미량 니켈의 용매추출)

  • In, Gyo;Choi, Jong-Moon;Kim, Young-Sang
    • Analytical Science and Technology
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    • v.17 no.6
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    • pp.481-488
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    • 2004
  • Solvent extraction of Ni(II) into a chloroform by using salen[N,N'-Bis (salicylidene)-ethylenediamine] as a ligand has been studied. Salen was synthesized from ethylenediamine and salicylaldehyde by simple condensation reaction in an ethanol. Salen formed a 1 : 1 complex with Ni(II) and its extraction constant was $10^{5.12}$. For the determination of Ni(II) in sea water samples, some experimental conditions such as pH of solution, amount of salen, acid type and concentration for back extraction, extraction time, and influence of foreign ions were optimized by using a synthetic sea water. The sea water of which the composition was similar to a natural sea water was synthesized in this laboratory. Trace Ni(II) was extracted into the chloroform in the weak basic solution above pH 8. And the nickel could be quantitatively extracted with the concentration of salen higher than $1.2{\times}10^{-4}mol/L$. This concentration was more than 180 times of Ni(II) in the solution with a mole ratio. Real samples of Korean coastal sea water were analyzed under optimized conditions. Even though Ni(II) was not detected in these samples. Recoveries more than 98% were obtained in the samples which 40 ng/mL of Ni(II) was spiked. And detection limit of proposed method was 1.3 ng/mL. From these results, it could be known that salen of this type would be applied for the determination of trace metals as an organic chelating reagent.