• Title/Summary/Keyword: Molecular Property

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Quantum Chemical Studies for the Structure-Property Relationships of the Fluoro-isothiocyanated Nematic Liquid Crystal Materials

  • Joo, Young-Dae;No, K.T.;Seong, See-Yearl;Kim, Y.B.;Ban, Byeong-Seob;Lee, K.J.;Souk, J.H.
    • 한국정보디스플레이학회:학술대회논문집
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    • 2003.07a
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    • pp.486-488
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    • 2003
  • Some important properties of the liquid crystal molecules containing fluoro-isothiocyanated molecules have been studied using quantum chemical calculations and the results were correlated with respect to the structure of the molecules. Dielectric anisotropy, birefringence have been predicted for several unknown structures. The Maier-Meier, Vuks equation were used for the dielectric anisotropy and birefringence calculation. The results obtained by empirical approximation showed a good agreement with experiment ones.

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Physical Artifact Correction in Nuclear Medicine Imaging: Normalization and Attenuation Correction (핵의학 영상의 물리적 인공산물보정: 정규화보정 및 감쇠보정)

  • Kim, Jin-Su;Lee, Jae-Sung;Cheon, Gi-Jeong
    • Nuclear Medicine and Molecular Imaging
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    • v.42 no.2
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    • pp.112-117
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    • 2008
  • Artifact corrections including normalization and attenuation correction were important for quantitative analysis in Nuclear Medicine Imaging. Normalization is the process of ensuring that all lines of response joining detectors in coincidence have the same effective sensitivity. Failure to account for variations in LOR sensitivity leads to bias and high-frequency artifacts in the reconstructed images. Attenuation correction is the process of the correction of attenuation phenomenon lies in the natural property that photons emitted by the radiopharmaceutical will interact with tissue and other materials as they pass through the body. In this paper, we will review the several approaches for normalization and attenuation correction strategies.

Mitochondrial Affinity of Guanidine-rich Molecular Transporters Built on Monosaccharide Scaffolds: Stereochemistry and Lipophilicity

  • Lee, Woo-Sirl;Kim, Wan-Il;Kim, Kyong-Tai;Chung, Sung-Kee
    • Bulletin of the Korean Chemical Society
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    • v.32 no.7
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    • pp.2286-2300
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    • 2011
  • We synthesized eight G8 molecular transporters (MTs) based on 4 different monosaccharide scaffolds, and studied their biological properties with a special focus on possible mitochondrial targeting and tissue selectivity. The mitochondrial affinity of these MTs was found to be clearly related to the scaffold stereochemistry and also tenuously with the lipophilicity. It may be suggested that in the practical delivery strategy of drugs for the brain and mitochondrial diseases the BBB permeability and mitochondrial affinity should be considered as key parameters, and that an enhanced mitochondrial affinity appears possible by further research on the structure-property relationship of guanidine-rich molecular transporters.

Atomic and Molecular Data Research for Plasma Applications

  • Yun, Jeong-Sik;Gwon, Deuk-Cheol;Song, Mi-Yeong;Jang, Won-Seok;Hwang, Seong-Ha;Park, Jun-Hyeong
    • Proceedings of the Korean Vacuum Society Conference
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    • 2010.08a
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    • pp.32-32
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    • 2010
  • Since the characteristics of plasmas depend strongly on the interactions between plasma particles such as electron, ions, and neutrals, a well-established atomic and molecular database is needed to understand and produce various types of plasma. Thus, National Fusion Research Institute (NFRI) started to establish the plasma property DB for fusion and industrial plasma from last 2002. Here we describe our recent data evaluation activities regarding to production of atomic and molecular data that are needed for modeling plasma in fusion tokamaks and also low temperature industrial plasmas.

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Effects of Ligands on the Allosteric Property of Tryptophan Synthase (트립토판 합성효소의 이소조절성에 미치는 리간드)

  • Kim, Il;Shin, Hye-Ja;Im, Woon-Ki;Kim, Han-Do
    • Journal of Life Science
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    • v.14 no.1
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    • pp.14-16
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    • 2004
  • Various ligands function as regulators in the allosteric control of tryptophan synthase. Effects of the monovalent cations and glycerophosphate on the mutant tryptophan synthases were examined in the presence of L-serine. The results showed that these compounds might play roles in the allosteric control of the proteins.

Characterization of Pitch Derived from Petroleum Residue and Coal-tar (석유계 잔사유 및 coal-tar의 핏치 개질 특성)

  • KIM, JIHONG;KIM, HYEONGGI
    • Transactions of the Korean hydrogen and new energy society
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    • v.27 no.5
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    • pp.612-619
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    • 2016
  • Pitch synthesis reaction was studied based on the effect for chemical composition of feedstock. Feedstock was selected as pyrolyzed fuel oil (PFO) and coal-tar (CT), which are by-products in petroleum and steel industry. Pitch was prepared at $420^{\circ}C$ for 180 minutes on atmospheric pressure by thermal treatment. Thermal stability and softening point (SP) of the prepared pitches were investigated and their molecular weight distribution was analyzed by MALDI-TOF. PFO has various aliphatic compounds and coal-tar has high aromaticity with 3 wt% of primary quinoline insolubles. The thermal property of PFO was enhanced with polymerization reaction during the thermal treatment with increased molecular weight range. But CT was inferior to PFO because of side reaction by hetero elements. CTP was appeared molecular weight by 0~200 m/z.

Ozone Deinking Mechanism of White Ledger (White ledger의 오존 탈묵 기구)

  • 원종명;노국일
    • Journal of Korea Technical Association of The Pulp and Paper Industry
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    • v.33 no.3
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    • pp.24-28
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    • 2001
  • The utilization of wastepaper as a papermaking raw material is everlastingly required for the environmental protection of earth. However the recycling of wastepaper for this purpose cause another problem such as the increasing of the load of wastewater treatment, lower strength properties of paper, and poor printability, etc. The interest in the development of the environmentally friendly deinking technology is increased continuously. Thus, our research team have tried to apply the ozone to the deinking of white ledger and ONP, and obtained the positive results which can be considered as an alternative method for the conventional deinking method. The purpose of this study is to investigate the mechanism of ozone deinking. Styrene acrylate and polystyrene were treated with ozone and measured the change of molecular weight with the GPC. The molecular weight distribution obtained with GPC showed only slight increase by the ozone treatment, and gel formation by the polymerization was observed. Therefore the removal of ink particles with ozone treatment seems to be facilitated by the increase of the brittleness and decrease of adhesive property.

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Ellipsometric Investigation of Optical Property of AgOx mask layer for Super-RENS Application (타원법을 이용한 Super-RENS 용 AgOx mask 층의 광물성 연구)

  • Xuezhe Li;Kim, Sang-Jun;Kim, Sang-Youl
    • Proceedings of the Optical Society of Korea Conference
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    • 2003.07a
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    • pp.36-37
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    • 2003
  • To increase the high-density data storage, a new technique of Super-resolution near-field structure (Super-RENS) consisted of glass/SiN/Sb or AgOx/SiN has been proposed and investigated intensively as a promising structure for near-field ultrahigh-density optical storage. Hence it is important to determine the optical properties of AgOx by using ellipsometry. AgOx thin films were prepared by using magnetron sputtering technique while oxygen flow rate was varied, and the film growth of AgOx were monitored by using in situ ellipsometer. (omitted)

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QTL Mapping of Genes Related with Grain Chemical Properties Based on Molecular Map of Rice

  • Kang, Hyeon-Jung;Cho, Yong-Gu;Lee, Young-Tae;Kim, Young-Doo;Eun, Moo-Young;Shim, Jae-Uk
    • KOREAN JOURNAL OF CROP SCIENCE
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    • v.43 no.4
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    • pp.199-204
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    • 1998
  • This study was conducted to investigate the chromosomal locations and effects of quantitative trait loci (QTL) associated with chemical properties of rice (Oryza sativa L.). One hundred sixty four recombinant inbred lines (MGRILs) of $F_{11}$ were derived from the cross between Milyang 23, Tongil type, and Gihobyeo, japonica type. They were evaluated for 7 traits of chemical property in rice. Transgressive segregation was observed for all traits examined. Eight significant QTLs were detected (LOD$\geq$2.0) for five traits, including two QTLs for amylose content, two QTLs for potassium content, one QTL for ratio of magnesium to potassium, one QTL for fat content and two QTLs for ash content. Phenotypic variation explained by each QTL ranged from 7.2% to 14.4%. However, no significant QTL was detected for magnesium and protein contents. In amylose content and ash content M alleles originated from Milyang 23 were responsible for increasing these traits and J alleles originated from Gihobyeo also responsible for increasing these traits. Pleiotropic effects of single QTLs on different traits are observed.

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QSPR Studies on Impact Sensitivities of High Energy Density Molecules

  • Kim, Chan-Kyung;Cho, Soo-Gyeong;Li, Jun;Kim, Chang-Kon;Lee, Hai-Whang
    • Bulletin of the Korean Chemical Society
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    • v.32 no.12
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    • pp.4341-4346
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    • 2011
  • Impact sensitivity, one of the most important screening factors for novel high energy density materials (HEDMs), was predicted by use of quantitative structure-property relationship (QSPR) based on the electrostatic potential (ESP) values calculated on the van der Waals molecular surface (MSEP). Among various 3D descriptors derived from MSEP, we utilized total and positive variance of MSEP, and devised a new QSPR equation by combining three other parameters. We employed 37 HEDMs bearing a benzene scaffold and nitro substituents, which were also utilized by Rice and Hare. All the molecular structures were optimized at the B3LYP/6-31G(d) level of theory and confirmed as minima by the frequency calculations. Our new QSPR equation provided a good result to predict the impact sensitivities of the molecules in the training set including zwitterionic molecules.