• Proceedings of the Korean Society for Bioinformatics Conference
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• 2000.11a
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• pp.32-34
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• 2000

Computational chemistry is a discipline using computational methods for the calculation of molecular structure, properties, and reaction or for the simulation of molecular behavior. Relating and turning the complexity of data from genomics, high-throughput screening, combinatorial chemical synthesis, gene-expression investigations, pharmacogenomics, and proteomics into useful information and knowledge is the primary goal of bioinformatics. In particular, the structure-based molecular design is one of essential fields in bioinformatics and it can be called as structural bioinformatics. Therefore, the conformational analysis for proteins and peptides using the techniques of computational chemistry is expected to play a role in structural bioinformatics. There are two major computational methods for conformational analysis of proteins and peptides; one is the molecular orbital (MO) method and the other is the force field (or empirical potential function) method. The MO method can be classified into ab initio and semiempirical methods, which have been applied to relatively small and large molecules, respectively. However, the improvement in computer hardwares and softwares enables us to use the ab initio MO method for relatively larger biomolecules with up to v100 atoms or ∼800 basis functions. In order to show how computational chemistry can be used in structural bioinformatics, 1 will present on (1) cis-trans isomerization of proline dipeptide and its derivatives, (2) positional preference of proline in ${\alpha}$-helices, and (3) conformations and activities of Arg-Gly-Asp-containing tetrapeptides.

• Computational Structural Engineering
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• v.9 no.2
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• pp.153-161
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• 1996

In this paper, theory of fracture mechanics for the pressurized thermal shock is investigated and numerical procedure for the evaluation of the pressure vessel under pressurized thermal shock is developed. For the given material properties, transient history such as temperature and pressure, and postulated flaw, the stress distribution is obtained to calculate stress intensities for a wide range of assumed crack sizes. The stress intensities are compared with the material fracture toughness values corresponding to the chemical compositions and the distribution of the nil ductility transition temperature, to determine the crack growth during the transient. Plant-specific calculations have been performed for several transients and the evaluation results are discussed.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.30 no.3
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• pp.133-138
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• 2017

We evaluated the structural, electrical and optical properties of tungsten (W)-doped $Ge_8Sb_2Te_{11}$ thin films. In a previous work, GeSbTe alloys were doped with different materials in an attempt to improve thermal stability. 200 mm thick $Ge_8Sb_2Te_{11}$ and W-doped $Ge_8Sb_2Te_{11}$ films were deposited on p-type Si (100) and glass substrates using a magnetron co-sputtering system at room temperature. The fabricated films were annealed in a furnace in the $0{\sim}400^{\circ}C$ temperature range. The structural properties were analyzed using X-ray diffraction (X'pert PRO, Phillips). The results showed increased crystallization temperature ($T_c$) leading to thermal stability in the amorphous state. The optical properties were analyzed using an UV-Vis-IR spectrophotometer (Shimadzu, U-3501, range : 300~3,000 nm). The results showed an increase in the crystalline material optical energy band gap ($E_{op}$) and an increase in the $E_{op}$ difference (${\Delta}E_{op}$). This is a good effect to reduce memory device noise. The electrical properties were analyzed using a 4-point probe (CNT-series). This showed increased sheet resistance ($R_s$), which reduces programming current in the memory device.

• Journal of the Korea institute for structural maintenance and inspection
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• v.9 no.3
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• pp.169-177
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• 2005

This study is to analyze the application of the oyster shells as a substitute fine aggregate of concrete. For this purpose, the fundamental experiments of the composed materials and the variations of the main factors on it were considered and then the variations of workability and strength properties of the specimens with each case were also studied. The experimental results on the properties as construction material showed that the use of oyster shells in concrete would not cause abnormal chemical reactions or lead to the formation of any new objects, the workability and strengths decreased with increase in proportion of oyster shells. The compressive strength of concrete with oyster shells is developed as much as that of normal concrete and the grain size of oyster shells is superior on 3.0~5.0mm and the percentage of substitution of them to fine aggregate about 30% from the properties of concrete with them. The relationship equation between compressive strength and tensile strength is ( ).

• Journal of the Korea institute for structural maintenance and inspection
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• v.18 no.3
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• pp.28-39
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• 2014

This paper reviews past literatures relevant to fire-resistance properties of high strength concrete and investigates spalling mechanism of high strength concrete in fire. First, literatures were reviewed on spalling occurrence and fire-resistance methods. Second, a chemical change of concrete components in an elevated temperature was presented. Finally, the mechanism of the spalling occurrence and spalling resistance were examined in terms of hybrid fiber content. The focus of the experimental study as part of this research is to investigate the effects of fire on the variation of thermal properties of high strength concrete, which tends to be used in super tall buildings. This experimental study was devised to investigate the fire-resistance performance of high strength concrete containing hybrid fibers. A total of 48 test specimens were exposed to high temperature ranging from $100^{\circ}C$ to $700^{\circ}C$, including room temperature (${\sim}20^{\circ}C$). Test results provide valuable information regarding fire-resistance properties of strength concrete with 100 MPa or greater.

• KEPCO Journal on Electric Power and Energy
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• v.1 no.1
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• pp.175-180
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• 2015

A facile soft chemical synthesis route is used to grow nano-buds of copper hydroxide [$Cu(OH)_2$] thin films on stainless steel substrate[SS]. Besides different chemical methods for synthesis of $Cu(OH)_2$ nanostructure, the chemical bath deposition (CBD) is attractive for its simplicity and environment friendly condition. The structural, morphological, and electro-chemical properties of $Cu(OH)_2$ thin films are studied by means of X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), field emission scanning electron microscopy (FESEM), cyclic voltammetry (CV) and galvanostatic charge-discharge (GCD) measurement techniques. The results showed that, facile chemical synthesis route allows to form the polycrystalline, granular nano-buds of $Cu(OH)_2$ thin films. The electrochemical properties of $Cu(OH)_2$ thin films are studied in an aqueous 1 M KOH electrolyte using cyclic voltammetry. The sample exhibited supercapacitive behavior with $340Fg^{-1}$ specific capacitance. Moreover, electrochemical capacitive measurements of $Cu(OH)_2/SS$ electrode exhibit a high specific energy and power density about ${\sim}83Wh\;kg^{-1}$ and ${\sim}3.1kW\;kg^{-1}$, respectively, at $1mA\;cm^{-2}$ current density. The superior electrochemical properties of copper hydroxide ($Cu(OH)_2/SS$) electrode with nano-buds like structure mutually improves pseudocapacitive performance. This work evokes scalable chemical synthesis with the enhanced supercapacitive performance of $Cu(OH)_2/SS$ electrode in energy storage devices.

• Proceedings of the KIEE Conference
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• 2001.11a
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• pp.16-19
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• 2001

DLC films are deposited using a modified FCVA system. Carbon amorphous networks, chemical bonding states, $sp^3$ fraction, interfaces, and structures are studied as a function of substrate voltage ($0{\sim}-250V$). The $sp^3$ content in the films is evaluated by analyzing the XPS spectra(C1s). The structural properties of the surface, bulk, and interfacial layers in DLC/Si systems are quantitatively analyzed by employing XRR method. As the substrate voltage is increased, the $sp^3$ fraction is decreased by means of XPS and Raman spectroscopy. In addition, the structural properties (interfacial layer, contamination layer, and sp3 fraction) derived from XPS depth profile are relatively correlated with the XRR results.

• Proceedings of the Korean Vacuum Society Conference
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• 2012.08a
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• pp.242-242
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• 2012

Transparent oxide semiconductors are increasingly becoming one of good candidates for high efficient channel materials of thin film transistors (TFTs) in large-area display industries. Compare to the conventional hydrogenated amorphous silicon channel layers, solution processed ZnO-TFTs can be simply fabricated at low temperature by just using a spin coating method without vacuum deposition, thus providing low manufacturing cost. Furthermore, solution based oxide TFT exhibits excellent transparency and enables to apply flexible devices. For this reason, this process has been attracting much attention as one fabrication method for oxide channel layer in thin-film transistors (TFTs). But, poor electrical characteristic of these solution based oxide materials still remains one of issuable problems due to oxygen vacancy formed by breaking weak chemical bonds during fabrication. These electrical properties are expected due to the generation of a large number of conducting carriers, resulting in huge electron scattering effect. Therefore, we study a novel technique to effectively improve the electron mobility by applying environmental annealing treatments with various gases to the solution based Li-doped ZnO TFTs. This technique was systematically designed to vary a different lithium ratio in order to confirm the electrical tendency of Li-doped ZnO TFTs. The observations of Scanning Electron Microscopy, Atomic Force Microscopy, and X-ray Photoelectron Spectroscopy were performed to investigate structural properties and elemental composition of our samples. In addition, I-V characteristics were carried out by using Keithley 4,200-Semiconductor Characterization System (4,200-SCS) with 4-probe system.

• Korean Journal of Materials Research
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• v.4 no.6
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• pp.620-625
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• 1994

We recently showed from the neutron diffraction and extended X-ray absorption fine structure studies the structural evidence for the formation of an amorphous phase in immiscible Cu-Ta system subjected to mechanical alloying. In a system with a positive heat of mixing like Cu-Ta, we consider it necessary to confirm the formation of an amorphous phase not only from the structural studies but also from a change in the electronic properties. We show the electronic evidence for the formation of the chemical bonding between the unlike atoms Cu and Ta for the 120 h-milling sample through changes in superconducting transition temperature and X-ray photoemission spectroscopy valence band structure.

• KSCE Journal of Civil and Environmental Engineering Research
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• v.12 no.1
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• pp.71-84
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• 1992

Polymer-Impregnated Concrete(PIC) is a composite material of concrete and polymer. PIC has superior properties compared to conventional cement concrete, such as strength, stiffness, toughness, durability, water-proofing, chemical resistance. However, the usage of PIC has been limited to repairing materials and non-structural applications due to the lack of the design criteria and the analytical model to determine structural behavior. The objective of this study is experimentally to develop the optimum mixing proportions of polymer impregnants and the stress-strain responses, the strength characteristics, the fatigue and creep behaviors, and the durabilities of MMA(methyl methacrylate)-based PIC.