• Title/Summary/Keyword: Molecular Surface

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Molecular Orbital Study of Binding at the Pt(111)/${\gamma}-Al_2O_3$(111) Interface (Pt(111)/${\gamma}-Al_2O_3$(111) 계면간 결합에 관한 분자 궤도론적 연구)

  • Choe, Sang Joon;Park, Sang Moon;Park, Dong Ho;Huh, Do Sung
    • Journal of the Korean Chemical Society
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    • v.40 no.4
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    • pp.264-272
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    • 1996
  • Cluster models of the Υ-Al2O3(111) and the Pt(111) surfaces have been used in an atom superposition and electron delocalization molecular orbital study of interfacial bond strengths between them. The reduced extents for Al3+ are due to the ratio of oxygen to aluminum atoms. The greater the reduced extent for Al3+ is, the stronger the binding energy is to Pt atoms in a cluster. The oxygen-covered surfaces of Υ-Al2O3(111) are shown to bind more weakly to Pt atoms, while the binding to the oxygen-covered surface formed under oxidizing conditions of Pt atoms is strong. The interfacial bond of platinum-alumina may be possible by a charge-transfer mechanism from the platinum surface to the partially empty O-2p band and Al3+ dangling surface orbital.

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Corrosion Inhibition Performance of Two Ketene Dithioacetal Derivatives for Stainless Steel in Hydrochloric Acid Solution

  • Lemallem, Salah Eddine;Fiala, Abdelali;Ladouani, Hayet Brahim;Allal, Hamza
    • Journal of Electrochemical Science and Technology
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    • v.13 no.2
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    • pp.237-253
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    • 2022
  • The methyl 2-(1,3-dithietan -2- ylidene)-3-oxobutanoate (MDYO) and 2-(1,3-dithietan-2-ylidene) cyclohexane -1,3-dione (DYCD) were synthesized and tested at various concentrations as corrosion inhibitors for 316L stainless steel in 1 M HCl using weight loss, electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), surface analysis techniques (SEM / EDX and Raman spectroscopy) and Functional Density Theory (DFT) was also used to calculate quantum parameters. The obtained results indicated that the inhibition efficiency of MDYO and DYCD increases with their concentration, and the highest value of corrosion inhibition efficiency was determined in the range of concentrations investigated (0.01 × 10-3 - 10-3 M). Polarization curves (Tafel extrapolation) showed that both compounds act as mixed-type inhibitors in 1M HCl solutions. Electrochemical impedance spectra (Nyquist plots) are characterized by a capacitive loop observed at high frequencies, and another small inductive loop near low frequencies. The thermodynamic data of adsorption of the two compounds on the stainless steel surface and the activation energies were determined and then discussed. Analysis of experimental results shows that MDYO and DYCD inhibitors adsorb to the metal surface according to the Langmuir model and the mechanism of adsorption of both inhibitors involves physisorption. SEM-EDX results confirm the existence of an inhibitor protective film on the stainless steel surface. The results derived from theoretical calculations supported the experimental observation.

Electrical Imaging of Thin Film Surface by Scanning Maxwell-stress Microscopy (주사형 맥스웰응력 현미경에 의한 표면의 전기적 이미지)

  • Shin, Hoon-Kyu;Kwon, Young-Soo
    • Proceedings of the KIEE Conference
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    • 1998.07d
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    • pp.1508-1510
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    • 1998
  • Recent development of scanning probe microscope techniques has made it possible to investigate, not only microscopic surface topography, but also physical and chemical properties on the nanometer-scale. The scanning Maxwell-stress microscopy (SMM) is surface characterization tool capable of mapping both the surface topography and electrical properties, such as surface potential, surface charge dielectric constant of thin films with a nanometer-scale resolution by means of the AC voltage driven oscillation of metal coated cantilever. In this study, we observed the surface potential distribution and molecular ordering in thin films. We have demonstrated that the SMM can be used for imaging surface potential distribution over the film surface and also be used for detecting surface changes in thin films. This is first step towards the understanding of electrical phenomena in organic and inorganic materials, biological system with SMM.

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Properties of Low-Molecular Alginate by Ultrasound

  • Kim Sang-Moo;Park Seong-Min;Lee Keun-Tae;Bae Tae-Jin
    • Fisheries and Aquatic Sciences
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    • v.2 no.2
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    • pp.149-154
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    • 1999
  • Response Surface Methodology was applied for optimizing the processing parameters of ultrasound treatment in order to produce low-molecular alginate. The use of ultrasound significantly reduced viscosity of alginate solutions. Suggested parameters of ultrasound treatment for maximum reduction of alginate molecular weight were: specific intensity, 115.81 $W/cm^2$ at 20kHz frequency; treatment time, 35.55 min; temperature, $20.08^{\circ}C$; alginate concentration, $2.5\%$. Low-molecular alginate obtained by ultrasound had two peaks on Sepharose CL-6B gel filtration. The viscosities of control, fraction I, and fraction II at $0.1\%$ concentration and $25^{\circ}C$ were 3.07, 1.23, and 0.82cps, respectively. Molecular weights of control, fraction I, and fraction II alginates were 336,500, 70,400, and 52,800 daltons, and their solubilities were 3, 6, and $14\%$, respectively. The lower molecular weight of alginate, the lower the alcohol precipitation and the higher $Ca^{2+}$ ion binding capacities. Heavy metal ion binding capacities of alginates were high in the following order of Pb, Cd, Zn, and Co.

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Microarrays for the Detection of HBV and HDV

  • Sun, Zhaohui;Zheng, Wenling;Zhang, Bao;Shi, Rong;Ma, Wenli
    • BMB Reports
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    • v.37 no.5
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    • pp.546-551
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    • 2004
  • The increasing pace of development in molecular biology during the last decade has had a direct effect on mass testing and diagnostic applications, including blood screening. We report the model Microarray that has been developed for Hepatitis B virus (HBV) and Hepatitis D virus (HDV) detection. The specific primer pairs of PCR were designed using the Primer Premier 5.00 program according to the conserved regions of HBV and HDV. PCR fragments were purified and cloned into pMD18-T vectors. The recombinant plasmids were extracted from positive clones and the target gene fragments were sequenced. The DNA microarray was prepared by robotically spotting PCR products onto the surface of glass slides. Sequences were aligned, and the results obtained showed that the products of PCR amplification were the required specific gene fragments of HBV, and HDV. Samples were labeled by Restriction Display PCR (RD-PCR). Gene chip hybridizing signals showed that the specificity and sensitivity required for HBV and HDV detection were satisfied. Using PCR amplified products to construct gene chips for the simultaneous clinical diagnosis of HBV and HDV resulted in a quick, simple, and effective method. We conclude that the DNA microarray assay system might be useful as a diagnostic technique in the clinical laboratory. Further applications of RD-PCR for the sample labeling could speed up microarray multi-virus detection.

A study of surface stress effects on equilibrium states of thin nanofilm (나노박막의 표면응력에 의한 평형상태에 대한 연구)

  • Kim, Won-Bae;Cho, Maeng-Hyo
    • Proceedings of the Computational Structural Engineering Institute Conference
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    • 2009.04a
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    • pp.34-37
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    • 2009
  • 본 논문에서는 원자적 계산(atomistic calculation)을 이용한 나노박막의 평형상태(self-equilibrium state)에 대한 해석기법을 제시한다. 두께가 얇은 나노박막은 표면 응력(surface stress)에 의한 영향으로 원자간 거리가 벌크상태의 거리보다 작아진다. 두께가 얇은 나노박막에서의 원자 사이의 거리는 표면 응력과 탄성계수들의 표현식으로 계산이 가능하며, 본 논문에서는 {100}, {111}, {110} 표면을 가지는 나노박막의 평형상태의 해석을 위한 해석적 방법을 제시한다. 원자 사이의 거리를 계산하기 위해서는 보다 정확한 표면 응력의 계산방법이 필요하다. 본 연구에서는 나노박막의 평형상태에 대한 해석을 위해 surface relaxation model을 제시하고, 이 모델을 이용하여 표면응력(surface stress)과 표면강성계수(surface stiffness tensor)와 같은 surface parameter의 계산을 수행한다. 본 논문에서 제시된 surface relaxation model을 검증하기 위하여 분자동역학 전산모사(molecular dynamics simulation)의 수치 결과를 제시하고, 본 연구에서 계산한 equilibrium strain과 비교 검증한다.

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A Study on the Surface Analysis of Plasma-Treated PET Film (플라즈마 처리된 PET 필름의 표면분석에 관한 연구)

  • Lim Kyung-Bum;Choi Hoon-Young;Lee Seok-Hyun;Lee Duck-Chool
    • The Transactions of the Korean Institute of Electrical Engineers C
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    • v.53 no.12
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    • pp.596-600
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    • 2004
  • In this study, the surface properties of PET film were analyzed after plasma surface treatment. After plasma treatment of surface roughness and XPS were evaluated to analyze the chemical property, while the surface potential decay and surface resistance rate was measured to analyze the electric관 characteristic. When plasma discharge treatment was conducted for less than 10 minutes, the electrical insulating property was improved by evaporation of low molecular weight materials and cleaning of surface. However, when the treatment was conducted for more than 10 minutes, the insulating property was decreased due to excessive discharge energy. Analyses of chemical characteristics showed that 10-minute treatment resulted in increase of C-O and O=C-O bonds. However, when treated for more than 10 minutes. they were relatively decreased.

Microbial Rhodopsins: Genome-mining, Diversity, and Structure/Function

  • Jung, Kwang-Hwan;Vishwa Trivedi;Yang, Chii-Shen;Oleg A. Sineschekov;Elena N. Spudich;John L. Spudich
    • Journal of Photoscience
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    • v.9 no.3
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    • pp.45-48
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    • 2002
  • Microbial rhodopsins, photoactive 7-transmembrane helix proteins that use retinal as their chromophore, were observed initially in the Archaea and appeared to be restricted to extreme halophilic environments. Our understanding of the abundance and diversity of this family has been radically transformed by findings over the past three years. Genome sequencing of cultivated microbes as well as environmental genomics have unexpectedly revealed archaeal rhodopsin homologs in the other two domains of life as well, namely Bacteria and Eucarya. Organisms containing these homologs inhabit such diverse environments as salt flats, soil, freshwater, and surface and deep ocean waters, and they comprise a broad phylogenetic range of microbial life, including haloarchaea, proteobacteria, cyanobacteria, fungi, and algae. Analysis of the new microbial rhodopsins and their expression and structural and functional characterization reveal that they fulfill both ion transport and sensory functions in various organisms, and use a variety of signaling mechanisms. We have obtained the first crystallographic structure for a photosensory member of this family, the phototaxis receptor sensory rhodopsin II (SRII, also known as phoborhodopsin) that mediates blue-light avoidance by the haloarchaeon Natronobacterium pharaonis. The structure obtained from x-ray diffraction of 3D crystals prepared in a cubic lipid phase reveals key features responsible for its spectral tuning and its sensory function. The mechanism of SRII signaling fits a unified model for transport and signaling in this widespread family of phototransducers.

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Reduced Burst Release from ePTFE Grafts: A New Coating Method for Controlled Drug Release

  • Nam, Hye-Yeong;Kim, Dae-Joong;Lim, Hyun-Jung;Lee, Byung-Ha;Baek, In-Su;Park, Sang-Hun;Park, Jong-Sang
    • Bulletin of the Korean Chemical Society
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    • v.29 no.2
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    • pp.422-426
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    • 2008
  • Hemodialysis graft coated with paclitaxel prevents stenosis; however, large initial burst release of paclitaxel causes many negative effects such as drug toxicity and inefficient drug loss. Therefore we developed and tested a novel coating method, double dipping, to provide controlled and sustained release of paclitaxel locally. Expanded polytetrafluoroethylene (ePTFE) grafts were dipped twice into a solution of several different paclitaxel concentrations. In vitro release tests of the double dipping method showed that early burst release could be somewhat retarded and followed by sustained release for a long time. We observed the effect of paclitaxel coating by double dipping in porcine model of arterio-venous (AV) grafts between the common carotid artery and the external jugular vein. 12 weeks after constructing AV grafts, cross sections of the graft venous anastomosis were obtained and analyzed. Paclitaxel coated ePTFE grafts by double dipping were observed to prevent neointimal hyperplasia and therefore reduced stenosis of the arteriovenous hemodialysis grafts, especially at the graft venous anastomosis sites. Our results demonstrate that second dipping of ePTFE graft, which was already coated once with paclitaxel, washes off the drug on a surface of the graft and affects the ratio of paclitaxel on the surface to that of the inner space, possibly by diffusion: thus the early burst of drug can be somewhat reduced.

Anisotropic TiSrYZrO Thin Films Induced by One-step Brush Coating for Liquid Crystal Molecular Orientation (액정분자 배향용 원스텝 브러시 코팅으로 유도된 이방성 TiSrYZrO 박막)

  • Byeong-Yun Oh
    • The Journal of Korea Institute of Information, Electronics, and Communication Technology
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    • v.17 no.3
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    • pp.146-154
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    • 2024
  • In this paper, we present a convenient liquid crystal (LC) molecular alignment method using brush hairs as an alternative to the rubbing process in the LC display industry. Titanium strontium yttrium zirconium oxide (TiSrYZrO) solution was prepared using a sol-gel process, and the TiSrYZrO alignment film production and LC molecular alignment were integrated through a one-step brush coating process. As the curing temperature increased, the LC molecule alignment of the LC cell improved, and the formation of a physical surface anisotropic structure due to the shear stress caused by the movement of the brush hairs on the coating surface led to uniform alignment of the LC molecules. Uniform and homogeneous LC molecular alignment was confirmed through polarizing optical microscopy and pretilt angle measurement. Through thermal oxidation using X-ray photoelectron spectroscopy, the TiSrYZrO thin film well formed of metal oxide was confirmed and verified to have excellent optical transparency. From these results, it is expected that a convenient LC molecular alignment method using brush hairs as an alternative to the rubbing process will be a viable next-generation technology.