• Title/Summary/Keyword: Bond number

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Structural study of interface layers in orthorhombic-NiSi (010)/Si using density functional theory (Density Functional Theory를 이용한 orthorhombic-NiSi (010)/Si 계면 층의 구조 연구)

  • Kim, Dae-Hee;Kim, De-Hyun;Seo, Hwa-Il;Kim, Yeong-Cheol
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 2008.11a
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    • pp.107-108
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    • 2008
  • We calculated orthorhombic-NiSi (010)/Si superstructure. Orthorhombic-NiSi was changed to tetragonal structure to be matched with Si substrate. Eight models were produced by the type of Si substrate. In the case of orthorhombic-NiSi (010)/Si (020)[00-1], it was the most favorable energetically and the shortest of the distance between two superstructures. However, in the case of orthorhombic-NiSi (010)/Si (010)[00-1], it was the most unfavorable energetically and the longest of the distance. The energy and distance of orthorhombic-NiSi (010)/Si superstructure were changed by the coordination number of Ni atom and the bond length of atom-atom at the interface.

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Structural and Bonding Trends among the B7C11-,B6C2, and B5C31+

  • Park, Sung-Soo
    • Bulletin of the Korean Chemical Society
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    • v.26 no.1
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    • pp.63-71
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    • 2005
  • Equilibrium geometries, electronic structures, and energies of borocarbon clusters (binary compounds of carbon and boron), an unexplored class of molecules with highly unusual characteristics and potential for further development, have been investigated by means of B3LYP/6-311+G$^*$ density functional theory computations. A large number of B$_7$C${_1}^{1-}$, B$_6C_2$, and B$_5C_{3}\,^{1+}$ clusters with planar and non-planar monocyclic and polycyclic rings, as well as cage structures, have been systematically studied. Unexpectedly, planar forms are predicted not only to be the most stable structures, but also, in many cases, to have unprecedented planar heptacoordinate boron (p-heptaB) and planar heptacoordinate carbon (p-heptaC) arrangements. All these pheptaB and p-heptaC have 6π electrons and are aromatic according to the nucleus independent chemical shift (NICS). This novel bonding pattern is analyzed in terms of natural bond orbital (NBO) analysis. For virtually all possible B$_7$C${_1}^{1-}$, B$_6C_2$, and B$_5C_{3}\,^{1+}$ combinations, the p-heptaB arrangements are the more stable than other type structures.

Compositional Characterization of Petroleum Heavy Oils Generated from Vacuum Distillation and Catalytic Cracking by Positive-mode APPI FT-ICR Mass Spectrometry

  • Kim, Eun-Kyoung;No, Myoung-Han;Koh, Jae-Suk;Kim, Sung-Whan
    • Mass Spectrometry Letters
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    • v.2 no.2
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    • pp.41-44
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    • 2011
  • Molecular compositions of two types of heavy oil were studied using positive atmospheric pressure photoionization (APPI) Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS). Vacuum gas oil (VGO) was generated from vacuum distillation of atmospheric residual oil (AR), and slurry oil (SLO) was generated from catalytic cracking of AR. These heavy oils have similar boiling point ranges in the range of 210-$650^{\circ}C$, but they showed different mass ranges and double-bond equivalent (DBE) distributions. Using DBE and carbon number distributions, aromatic ring distributions, and the extent of alkyl side chains were estimated. In addition to the main aromatic hydrocarbon compounds, those containing sulfur, nitrogen, and oxygen heteroatoms were identified using simple sample preparation and ultra-high mass resolution FT-ICR MS analysis. VGO is primarily composed of mono- and di-aromatic hydrocarbons as well as sulfur-containing hydrocarbons, whereas SLO contained mainly polyaromatic hydrocarbons and sulfur-containing hydrocarbons. Both heavy oils contain polyaromatic nitrogen components. SLO inludes shorter aromatic alkyl side chains than VGO. This study demonstrates that APPI FT-ICR MS is useful for molecular composition characterization of petroleum heavy oils obtained from different refining processes.

SOLVING BIOANALYTICAL PROBLEMS BY THE METHOD OF MATRIX-ASSISTED LASER DESORPTION IONIZATION MASS SPECTROMETRY (MALDI-MS)

  • Zhao, Shankai;Zhong, Feng;Zhu, Zhihua
    • Analytical Science and Technology
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    • v.8 no.4
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    • pp.865-868
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    • 1995
  • The method of matrix-assisted laser desorption ionization mass spectrometry has been used to solve some bioanalytical problems, which is difficult to analyse by general methods. For the selection of proper laser wavelength and matrices, eight matriees was used with laser wavelength of 226 and 355nm. The result shows that with wavelength of 355nm better results could be obtained with most of the matrices. The molecular weight of eytochrome C, which was seperated by gel electrophoresis and electro-blotted onto NC membrane is determined by MALDI. The accuracy is better than 0.1%, which is much higher than that of SDS-PAGE. Protein mixture extracted from crude peanut oil is directly determined by MALDI. The molecuiar weight of its three components are determined, and the result also demonstrated that these proteins are in free manner. As proteins arc in 2S bond, with the traditional method, SDS-PAGE, it is not able to decide whether protein exists in combination mode or in free manner. In the technique of two phase aquesous solution, which is used for separating biomaterials, water soluble polymers stained with dyes are used in this technique. By the use of MALDI the number or the dye molecules react with the polymer PEG molecule are determined, and that is difficult to determined by other methods.

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Synthesis of Complex Compounds Ni(II)-Chlorophyll as Dye Sensitizer in Dye Sensitizer Solar Cell (DSSC)

  • Darmokoesoemo, Handoko;Fidyayanti, Arista Rahma;Setyawati, Harsasi;Kusuma, Heri Septya
    • Korean Chemical Engineering Research
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    • v.55 no.1
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    • pp.19-26
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    • 2017
  • Increasing global energy demand has resulted in an energy crisis. The dye sensitizer solar cell (DSSC) is an alternative source because of its ability to convert the sun's energy into electrical energy. Our aim was to determine the effect of synthesized Ni(II)-Chlorophyll for enhancing the efficiency of solar cells based DSSC. Complex compound Ni(II)-Chlorophyll was successfully synthesized as a dye sensitizer of $Ni(NO_3)_2.6H_2O$ and chlorophyll ligand with saponification method. Characterization results with spectrophotometer UV-Vis showed that the complex compounds of Ni(II)-Chlorophyll have a maximum wavelength of 295.00 nm, 451.00 and 665.00 nm. The bond between the ligand and metal appears in the vibration Ni-O at wave number $455.2cm^{-1}$. Complex compoun Ni(II)-Chlorophyll has a magnetic moment 7.10 Bohr Magneton (BM). The performance of complex compound Ni(II)-Chlorophyll as a dye sensitizer shows the value of short-circuit current (Jsc) at $3.00mA/cm^2$, open circuit voltage (Voc) at 0.15 V and the efficiency (${\eta}$) 0.20%.

Flexural strengthening of continuous unbonded post-tensioned concrete beams with end-anchored CFRP laminates

  • Ghasemi, Saeed;Maghsoudi, Ali A.;Bengar, Habib A.;Ronagh, Hamid R.
    • Structural Engineering and Mechanics
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    • v.53 no.6
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    • pp.1083-1104
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    • 2015
  • This paper provides the results of an experimental investigation into the flexural behavior of continuous two-span unbonded post-tensioned high strength concrete (HSC) beams, strengthened by end-anchored CFRP laminates of different configurations in the hogging region. Implementing two different configurations of end-anchorage systems consisting of steel plates and bolts and carefully monitoring the development of strains throughout the load history using sufficiently large number of strain gauges, the response of beams including the observed crack propagations, beam deflection, modes of failure, capacity enhancement at service and ultimate and the amount of moment redistribution are measured, presented and discussed. The study is appropriate in the sense that it covers the more commonly occurring two span beams instead of the simply supported beams investigated by others. The experiments reconfirmed the finding of others that proper installation of composite strengthening system is most important in the quality of the bond which is essential for the internal transfer of forces. It was also found that for the tested two span continuous beams, the capacity enhancement is more pronounced at the serviceability level than the ultimate. This is an important finding as the design of these beams is mostly governed by the serviceability limit state signifying the appropriateness of the suggested strengthening method. The paper provides quantitative data on the amount of this capacity enhancement.

Structural Study of Interface Layers in Tetragonal-NiSi (010)/Si using Density Functional Theory (밀도범함수를 이용한 정방정계-NiSi (010)/Si 계면 층의 구조 연구)

  • Kim, Dae-Hee;Kim, Dae-Hyun;Seo, Hwa-Il;Kim, Yeong-Cheol
    • Journal of the Korean Institute of Electrical and Electronic Material Engineers
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    • v.22 no.5
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    • pp.377-381
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    • 2009
  • Tetragonal-NiSi (010)/Si superstructures were calculated for studying the interface structure using density functional theory, The orthorhombic-NiSi was changed to the tetragonal-NiSi to be matched with the Si surface for epitaxy interface. The eight interface models were produced by the type of the Si surfaces, The tetragonal-NiSi (010)/Si (020)[00-1] superstructure was energetically the most favorable, and the interface thickness of this superstructure was the shortest among the tetragonal-NiSi (010)/Si superstructures. However, in the case of tetragonal-NiSi (010)/Si (010)[00-1] superstructure, it was energetically the most unfavorable, and the interface thickness was the longest. The energies and interface thicknesses of tetragonal-NiSi (010)/Si superstructures were influenced by the coordination number of Ni atoms and the bond length between atoms located at the interface.

Non-axisymmetric dynamic response of buried orthotropic cylindrical shells under moving load

  • Singh, V.P.;Dwivedi, J.P.;Upadhyay, P.C.
    • Structural Engineering and Mechanics
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    • v.8 no.1
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    • pp.39-51
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    • 1999
  • The dynamic response of buried pipelines has gained considerable importance because these pipelines perform vital role in conducting energy, water, communication and transportation. After realizing the magnitude of damage, and hence, the human uncomfort and the economical losses, researchers have paid sincere attention to this problem. A number of papers have appeared in the past which discuss the different aspects of the problem. This paper presents a theoretical analysis of non-axisymmetric dynamic response of buried orthotropic cylindrical shell subjected to a moving load along the axis of the shell. The orthotropic shell has been buried in a homogeneous, isotropic and elastic medium of infinite extent. A thick shell theory including the effects of rotary inertia and shear deformation has been used. A perfect bond between the shell and the surrounding medium has been assumed. Results have been obtained for very hard (rocky), medium hard and soft soil surrounding the shell. The effects of shell orthotropy have been brought out by varying the non-dimensional orthotropic parameters over a long range. Under these conditions the shell response is studied in axisymmetric mode as well as in the flexural mode. It is observed that the shell response is significantly affected by change in orthotropic parameters and also due to change of response mode. It is observed that axial deformation is large in axisymmetric mode as compared to that in flexural mode.

Performance Evaluation of Bonded Concrete Overlay in Highway (고속도로 접착식 콘크리트 덧씌우기 포장의 공용성 분석)

  • Park, Jong Won;Kim, Young Kyu;Han, Seung Hwan;Lee, Seung Woo
    • International Journal of Highway Engineering
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    • v.16 no.1
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    • pp.1-10
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    • 2014
  • PURPOSES : This study aimed to evaluate the long-term performance of bonded concrete overlay in Korean Highway, and factors influencing the performances. METHODS : The evaluation for long-term performance of bonded concrete overlay is investigated based on the following study : i) The pavement distress of number of bonded concrete overlay sections in Korean highway are collected through field measurement, and PCI for each section is calculated. ii) Performance of LTPP data of bonded concrete overlay sections in U.S.A is analysed. And it is compared with bonded concrete overlay of Korean highway. iii) An analysis of the factors influencing to long-term performance of bonded concrete overlay is investigated. RESULTS : Performance analysis was confirmed that the overlay thickness was affecting significantly on the Bonded Concrete Overlay life. The comparison of LTPP data(U.S.A) and field measurement data(Korean) was showed. CONCLUSIONS : It was showed that the performance of Korean bonded concrete overlay is relatively lower than that of the bonded concrete overlay in U.S.A. The cause of lower performance can be explained by the lack of overlay thickness.

Research on Ultra-precision Grinding Work of Silicon Carbide (실리콘 카바이드의 초정밀 연삭 가공에 관한 연구)

  • Park, Soon-Sub;Won, Jong-Ho
    • Journal of the Korean Society for Precision Engineering
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    • v.26 no.9
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    • pp.58-63
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    • 2009
  • Silicon carbide (SiC) has been used for many engineering applications because of their high strength at high temperatures and high resistances to chemical degradation. SiC is very useful especially for a glass lens mold whose components demanded to the machining with good surface finish and low surface damage. The performance and reliability of optical components are strongly influenced by the surface damage of SiC during grinding process. Therefore, the severe process condition optimization shall be necessary for the highly qualified SiC glass lens mold. Usually the major form of damage in grinding of SiC is a crack occurs at surface and subsurface. The energy introduced in the layers close to the surface leads to the formation of these cracks. The experimental studies have been carried out to get optimum conditions for grinding of silicon carbide. To get the required qualified surface finish in grinding of SiC, the selection of type of the wheel is also important. Grinding processes of sintered SiC work-pieces is carried out with varying wheel type, depth of cut and feed using diamond wheel. The machining result of the surface roughness and the number of flaws, have been analyzed by use of surface profilers and SEM.