• Title/Summary/Keyword: Bond length

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Theoritical Studies on Structure of 4H-Pyran-4-one and Its Sulfur Analogues (4H-Pyran-4-one과 그의 황 유도체의 구조에 관한 이론적 연구)

  • Ikchoon Lee;Hyeong Yeoun Park;Young Ki Kim
    • Journal of the Korean Chemical Society
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    • v.30 no.6
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    • pp.495-499
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    • 1986
  • Structures of 4H-pyran-4-one(I), 4H-pyran-4-thione(II), 4H-thiapyran-4-one (III), 4H-thiapyran-4-thione(IV) have been determined by MNDO and MINDO/3 methods. Geometries and physicochemical properties, especially the aromaticity, were found to agree well with the results of microwave experiments. The order of aromaticity was found to be (IV) > (III) > (II) > (I), which demonstrated inhibitory effect of strongly electronegative oxygen atom on the electron delocaligation, and the order of dipole moment, (II) > (IV) > (I) > (III), indicated the dominant contribution of the bond length of carbonyl group (C=O or C=S)

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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.

The behavior of lightweight aggregate concrete filled steel tube columns under eccentric loading

  • Elzien, Abdelgadir;Ji, Bohai;Fu, Zhongqiu;Hu, Zhengqing
    • Steel and Composite Structures
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    • v.11 no.6
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    • pp.469-488
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    • 2011
  • This paper consists of two parts; the first part describes the laboratory work concerning the behavior of lightweight aggregate concrete filled steel tubes (LACFT). Based on eccentricity tests, fifty-four specimens with different slenderness ratios (L/D= 3, 7, and 14) were tested. The main parameters varied in the test are: load eccentricity; steel ratio; and slenderness ratio. The standard load-strain curves of LACFT columns under eccentric loading were summarized and significant parameters affecting LACFT column's bearing capacity, failure mechanism and failure mode such as confinement effect and bond strength were all studied and analyzed through the comparison with predicted strength of concrete filled steel tube columns (CFT) using the existing codes such as AISC-LRFD (1999), CHN DBJ 13-51-2003 (2003) and CHN CECS 28:90 (1990). The second part of this paper presents the results of parametric study and introduces a practical and accurate method for determination of the maximum compressive strength of confined concrete core ($f_{max}$), In addition to, the study of the effect of aspect-ratio and length-width ratio on the yield stress of steel tubes ( $f_{sy}$) under biaxial state of stress in CFT columns and the effect of these two factors on the ultimate load carrying capacity of axially loaded CFT/LACFT columns.

An Experimental Study on the Characteristics of Evaporative Heat Transfer of Carbon Dioxide (이산화탄소의 증발열전달 특성에 관한 실험적 연구)

  • 조은석;윤석호;김민수
    • Korean Journal of Air-Conditioning and Refrigeration Engineering
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    • v.14 no.1
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    • pp.38-45
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    • 2002
  • Evaporative heat transfer characteristics of carbon dioxide have been investi- gated by experiment. The experiments have been carried out for a seamless stainless steel tube of the outer diameter of 9.55 mm, the inner diameter of 7.75 mm and the length of 5.0 m. Direct heating method was used for supplying heat to the refrigerant where the test tube was uniformly heated by electric current which was applied to the tube wall. Experiments were conducted with$CO_2$of purity 99.99% at saturation temperatures of 0.0 to 10.5$^{\circ}C$, heat fluxes of 12 to 27kW/$m^2$s and mass fluxes of 212 to 530 kg/$m^2$s. The heat transfer coefficients of $CO_2$are decreased as the vapor quality increases and these phenomena are explained by dimensionless Weber and Bond numbers. The heat transfer coefficients of$CO_2$increase when the heat and mass fluxes increase, and the saturation temperature effects are minor in the test range of this study. The present experimental data are compared with six renowned correlations with root-mean-squared deviations ranging from 23.0 to 94.9% respectively.

Temperature-dependent Structural and Magnetic Properties of Diamagnetic $HgI_2$

  • Park, C.I.;Jin, Zhenlan;Hwang, I.H.;Yeo, S.M.;Han, S.W.
    • Proceedings of the Korean Vacuum Society Conference
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    • 2013.08a
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    • pp.291.1-291.1
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    • 2013
  • We examined the temperature-dependent structural and magnetic properties of HgI2 in the temperature range of 300~400 K. HgI2 is a diamagnetic material and can be used for X-ray or γ-ray detectors. DCmagnetization measurements on HgI2 showed that there is a small but distinguishable change in its diamagnetic properties near 375 K. The magnetic property change is not expected because Hg and I are known as nonmagnetic elements. X-ray diffraction (XRD) measurements revealed a structural transition in the temperature of 350~400 K. Temperature-dependent x-ray absorption fine structure (XAFS) demonstrated that the chemical valence states of both Hg and I did not changed in the temperature range of 300~400 K. However, XAFS revealed that the bond-length disorder was slightly increased in the temperature range, particularly, near Hg atoms. The structural changes of HgI2 are likely related to its diamagnetic property change. We will discuss the relation between the diamagnetic properties and local structural properties of HgI2 in detail.

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Predicting the Screw Withdrawal Load of Commercial Particleboard Manufactured in Korea (국내에서 생산된 파티클보드의 나사못 유지력 예측)

  • Cha, Jae Kyung
    • Journal of the Korean Wood Science and Technology
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    • v.41 no.6
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    • pp.544-550
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    • 2013
  • Tests were carried out on commercial particleboards manufactured in Korea to evaluate and modify formulas which had previously been developed to predict the holding loads of screw on the face and edge of specimen. Screw sizes were No. 6, 8 and 10 used in this study. The withdrawal loads of screws were developed to predict as a function of screw diameter, depth of penetration, specific gravity and IB of particleboard. Predicted equations were fitted to the test results of different length of No. 8 screws. Results of tests indicate that IB is a better predictor of holding loads on the face of particleboard than SG. On the other hand, SG is a good indicator of holding load on the edge of particleboard.

Influence of slenderness on axially loaded square tubed steel-reinforced concrete columns

  • Yan, Biao;Gan, Dan;Zhou, Xuhong;Zhu, Weiqing
    • Steel and Composite Structures
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    • v.33 no.3
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    • pp.375-388
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    • 2019
  • This paper aims to investigate the axial load behavior and stability strength of square tubed steel-reinforced concrete (TSRC) columns. Unlike concrete filled steel tubular (CFST) column, the outer steel tube of a TSRC column is mainly used to provide confinement to the core concrete. Ten specimens were tested under axial compression, and the main test variables included length-to-width ratio (L/B) of the specimens, width-to-thickness ratio (B/t) of the steel tubes, and with or without stud shear connectors on the steel sections. The failure mode, ultimate strength and load-tube stress response of each specimen were summarized and analyzed. The test results indicated that the axial load carried by square tube due to friction and bond of the interface increased with the increase of L/B ratio, while the confinement effect of tube was just the opposite. Parametric studies were performed through ABAQUS based on the test results, and the feasibility of current design codes has also been examined. Finally, a method for calculating the ultimate strength of this composite column was proposed, in which the slenderness effect on the tube confinement was considered.

Solvent-Induced Photoemissions of High-Energy Chromophores of Conjugated Polymer MEH-PPV: Role of Conformational Disorder

  • Traiphol, Rakchart;Charoenthai, Nipaphat
    • Macromolecular Research
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    • v.16 no.3
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    • pp.224-230
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    • 2008
  • This study examined the photoemission behaviors of isolated chains of poly[2-methoxy, 5-(2'-ethylhexyloxy)-1,4-phenylenevinylene](MEH-PPV) dispersed in various solvents including dichloromethane, chloroform and tetrahydrofuran(THF). A change in polymer-solvent interactions in these solutions caused the MEH-PPV chains to adopt different local conformations, which in turn affected their radiative de-excitation pathways. For the polymer in dichloromethane and chloroform, in which the conjugated chains are relatively extended, photoemission occurs mostly at the long chromophores with lowest HOMO-LUMO energy gap. Their emission spectra showed a main peak at ${\sim}560\;nm$. Dual photoemission of high- and low-energy chromophores was observed when the conjugated chains were forced to partially collapse in a poor solvent THF. Novel high-energy peaks and a typical low-energy peak were detected at ${\sim}414\;nm$ and ${\sim}554\;nm$, respectively. The observation of the high-energy peaks indicates significant suppression of the intrachain energy transfer process, which was attributed to the increase in conformational disorder in the partially collapsed coils. An analysis of the excitation spectra suggests that the high-energy peaks belong to short chromophores constituting of one or two repeat units. This study systematically investigated the effects of polymer concentration, temperature and single bond defects along the backbone on the photoemission of the high-energy chromophores.

Preparing a Body Temperature Checking Material Using Polydiacetylene (Polydiacetylene을 이용한 체온 측정 물질의 제조)

  • Kim, Huiseon;Heo, Eunjin;Shin, Min Jae
    • Applied Chemistry for Engineering
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    • v.32 no.2
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    • pp.219-223
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    • 2021
  • Considering the current COVID 19 pandemic, herein, we developed a material that can be used to fabricate a device for checking the body temperature of a person who has been exposed to influenza or corona virus. This material was formed by mixing pluronic F127 (F127) with a polydiacetylene (PDA) vesicle, which was formed with 10,12-pentacosadiynoic acid. The color of the system started to change from blue to light purple at 37 ℃, finally turning reddish at 40 ℃. Thus, the developed material can be used to detect changes in body temperature, and thus, detect signs of fever. The mixing ratio of the PDA vesicle and F127 was an important factor for controlling the temperature at which the color change started. The results showed that the color change accompanied by the separation of the PDA vesicle with F127. We believe that this phenomenon plays an important role in reducing the conjugation length in the double and triple bond of PDA.

Characterization of the Fragmentation Pattern of Peptide from Tandem Mass Spectra

  • Ramachandran, Sangeetha;Thomas, Tessamma
    • Mass Spectrometry Letters
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    • v.10 no.2
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    • pp.50-55
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    • 2019
  • The fragmentation statistics of ion trap CID (Collision-Induced Dissociation) spectra using 87,661 tandem mass spectra of doubly charged tryptic peptides are analyzed here. In contrast to the usual method of using intensity information, the frequency of occurrence of fragment ions, with respect to the position of the cleavage site and the residues at these sites is studied in this paper. The analysis shows that the frequency of occurrence of fragment ion peaks is more towards the middle of the peptide than its ends. It was noted that amino acid with an aromatic and basic side chain at N- & C- terminal end of the peptide stimulates more peaks at the lower end of the spectrum. The residue pair effect was shown when the amide bond occurs between acidic and basic residues. The fragmentation at these sites (D/E-H/R/K) stimulates the generation of the y-ion peak. Also, the cleavage site H-H/R/K stimulates the generation of b-ions. K-P environment in the peptide sequence has more tendency to generate y-ions than b-ions. Statistical analysis helps in the visualization of the CID fragmentation pattern. Cleavage pattern along the length of the peptide and the residue pair effects, enhance the knowledge of fragmentation behavior, which is useful for the better interpretation of tandem mass spectra.