• Title/Summary/Keyword: Molecular structures

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The Environmental Degradability of Starch-Polyethylene Composite Film (전분-폴리에틸렌 복합필름의 환경분해성)

  • Kim, Young-Gi;Park, Young-Hoon;Im, Seung-Soon
    • Applied Chemistry for Engineering
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    • v.4 no.1
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    • pp.178-187
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    • 1993
  • Degradation of the starch-polyethylene composite film by an activated sludge treatment and a soil burial test was examined. The treated films had deformed structures which were resulted from the removal of starch during the treatments. The added auto-oxidant caused the degradation of the polyethylene matrices and the crosslinking reactions after the oxidation of polyethylene chains as well. As a result of soil burial test, the degradation reaction of the composite film containing corn oil as an auto-oxidant was, however, prevalent : number- and weight-average molecular weight of polyethylene decreased, while the molecular weight distribution increased.

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Analysis of Various Ecological Parameters from Molecular to Community Levels for Ecological Health Assessments (생태 건강성 평가로서 분자지표에서 군집지표 수준까지의 다양한 변수분석)

  • Lee, Jae-Hoon;An, Kwang-Guk
    • Korean Journal of Ecology and Environment
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    • v.43 no.1
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    • pp.24-34
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    • 2010
  • This study was carried out to analyze some influences on ecological health conditions, threaten by various stressors such as physical, chemical and biological parameters. We collected samples in 2008 from three zones of upstream, midstream and downstream, Gap Stream. We applied multi-metric fish assessment index (MFAI), based on biotic integrity model to the three zones along with habitat evaluations based on Qualitative Habitat Evaluation Index (QHEI). We also examined fish fauna and compositions, and analyzed relations with MFAI values, QHEI values, and various guild types. Chemical parameters such as oragnic matter (BOD, COD), nutrients (TP, $NH_3$-N), coli-form number (as MPN), and suspended solids (SS) were analyzed to identify the relationship among multiple stressor effects. Using the sentinel species of Zacco platypus, the population structures and condition factors were analyzed along with DNA damages related with genotoxicant effects by comet assay. This study using all these parameters showed that stream condition was degraded along the longitudinal gradient from upstream to downstream, and the downstream, especially, was impacted by nutrient enrichment and toxicant exposure from the point source, wastewater treatment plant. Overall results indicated that our approaches applying various parameters may be used as a cause-effect technique in the stream health assessments and also used as a pre-warning tool for diagnosis of ecological degradation.

Sulfonated Poly(ethylene glycol) Containing Methacrylate Copolymer Surfaces; Preparation, Characterization and In Vitro Biocompatibility

  • Park, Ki-Dong;Park, Hyung-Dal;Lee, Hee-Jung;Kim, Young-Ha;Tooru Ooya;Nobuhiko Yui
    • Macromolecular Research
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    • v.12 no.4
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    • pp.342-351
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    • 2004
  • Poly(ethylene glycol) (PEG1K) and sulfonated PEG (PEG1K-SO$_3$) methacrylate (MA) copolymers have been prepared and characterized. The structures of the synthesized copolymers were confirmed by $^1$H and $^{13}$ C NMR spectroscopy and elemental analysis. The bulk characteristics of the copolymers were evaluated by viscosity and thermal analysis. The surface properties of the copolymers were investigated using dynamic contact angle measurements and electron spectroscopy for chemical analysis. The hydrophilicity of the surfaces modified with PEG1KMA or PEG1K-SO$_3$MA increased, possibly as a result of the orientation of the hydrophilic PEG1KMA/PEG1K-SO$_3$MA chains into the water phase. Platelets adhered less to the surfaces of the copolymers than they did to a polyurethane control. In addition, adhesion of platelets to the copolymer surfaces decreased upon increasing the chain density of PEG1KMA and sulfonated PEG1KMA in the copolymers. Both bacterial adhesion and protein adsorption were significantly reduced on the copolymer surfaces and their levels differ depending on the kind of surface or media.

Evaluation of Thermal Hysteresis Activity of Ice-binding Proteins Using Ice-etching and Molecular Docking

  • Nugroho, Wahyu Sri Kunto;Wu, Sangwook;Kim, Hak Jun
    • Journal of the Korean Chemical Society
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    • v.62 no.2
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    • pp.106-112
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    • 2018
  • Ice-binding proteins have an affinity for ice. They create a gap between the melting and freezing points by inhibiting the growth of ice, known as thermal hysteresis (TH). Interestingly, moderately active LeIBP and hyperactive FfIBP are almost identical in primary and tertiary structures, but differ in TH activity. The TH of FfIBP is tenfold higher than that of LeIBP, due to a subtle difference in their ice-binding motifs. To further evaluate the difference in TH, the interactions were investigated by ice-etching and molecular docking. Ice-etching showed that FfIBP binds to the primary and secondary prism, pyramidal, and basal planes; previously, LeIBP was found to bind to the basal and primary prism planes. Docking analysis using shape complementarity (Sc) showed that the hyperactive FfIBP had higher Sc values for all four ice planes than LeIBP, which is comparable with TH. Docking can be used to describe the hyperactivity of IBPs.

Synthesis and Light-Emitting Properties of Zinc Chelate Compounds (아연 킬레이트 화합물의 합성 및 전계발광 특성)

  • Kim, Hong-Soo;Nam, Ki-Dae;Jeong, Noh-Hee
    • Journal of the Korean Applied Science and Technology
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    • v.18 no.4
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    • pp.292-297
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    • 2001
  • Zinc complexes with Bis[2-(o-hydroxyphenyl) benzothiazolato ligands (ZnPBS-0) and Bis[2- (o-hydroxynaphthyl) benzothiazolato ligands (ZnPBS-05) were synthesized, and luminescent properties of these materials were investigated. The emission band found that it strongly depends on the molecular structure of introduced ligand and was tuned from 525 nm to 535 nm by changing the ligand structures. Spreading of the ${\pi}-conjugation$ in 2-(o-hydroxyphenyl) group gives rise to a blue shift. On the other hand, spreading of the ${\pi}-conjugation$ in benzothiazole groups leads to a red shift. The EL properties also showed good consistency with their differences of ligand structure. Bright-blue EL emission with a maximum luminance of 8300 $cd/m^{2}$ at 11V was obtained from the organic light - emitting diodes (OLEDs) using ZnPBS-0 as emitting layer. It was also found that the newly synthesized materials were suitable to be used as emitting materials in organic EL device.

Computational Study on Spirocyclic Compounds as Energetic Materials (I)

  • Seok, Won K.
    • Bulletin of the Korean Chemical Society
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    • v.35 no.4
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    • pp.989-993
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    • 2014
  • The molecular structures of 2,6-diaza-1,3,5,7-tetraoxaspiro[3,3]heptane (1) and its dinitro derivative, 2,6-dinitro-2,6-diaza-1,3,5,7-tetraoxaspiro[3,3]heptane (2), were fully optimized without symmetry constraints at $HF/6-31G^*$ level of theory. A bisected conformation with respect to the ring is preferred with a $C_2$ symmetric structure. The density of each molecule in the crystalline state was estimated to 1.12 and 2.36 $g/cm^3$ using PM3/VSTO-3G calculations from the molecular volume. The heat of formation was calculated for two compounds at the CBS-4M level of theory. The detonation parameters were computed using the EXPLO5 software: D = 6282 m/s, $P_{C-J}$ = 127 kbar for compound 1, D = 7871 m/s, $P_{C-J}$ = 307 kbar for compound 2, and D = 6975 m/s, $P_{C-J}$ = 170 kbar for 60% compound 2 with 40% TNT. Specific impulse of compound 1 in aluminized formulation when used as monopropellants was very similar to that of the conventional ammonium perchlorate in the same formulation of aluminum.

Cardiovascular Diseases and Panax ginseng: A Review on Molecular Mechanisms and Medical Applications

  • Kim, Jong-Hoon
    • Journal of Ginseng Research
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    • v.36 no.1
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    • pp.16-26
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    • 2012
  • Ginseng is one of the most widely used herbal medicines and is reported to have a wide range of therapeutic and pharmacological applications. Ginseng may also be potentially valuable in treating cardiovascular diseases. Research concerning cardiovascular disease is focusing on purified individual ginsenoside constituents of ginseng to reveal specific mechanisms instead of using whole ginseng extracts. The most commonly studied ginsenosides are $Rb_1$, $Rg_1$, $Rg_3$, $Rh_1$, Re, and Rd. The molecular mechanisms and medical applications of ginsenosides in the treatment of cardiovascular disease have attracted much attention and been the subject of numerous publications. Here, we review the current literature on the myriad pharmacological functions and the potential benefits of ginseng in this area. In vitro investigations using cell cultures and in vivo animal models have indicated ginseng's potential cardiovascular benefits through diverse mechanisms that include antioxidation, modifying vasomotor function, reducing platelet adhesion, influencing ion channels, altering autonomic neurotransmitters release, and improving lipid profiles. Some 40 ginsenosides have been identified. Each may have different effects in pharmacology and mechanisms due to their different chemical structures. This review also summarizes results of relevant clinical trials regarding the cardiovascular effects of ginseng, particularly in the management of hypertension and improving cardiovascular function.

Prediction on the Chiral Behaviors of Drugs with Amine Moiety on the Chiral Cellobiohydrolase Stationary Phase Using a Partial Least Square Method

  • Choi, Sun-Ok;Lee, Seok-Ho;Park Choo , Hea-Young
    • Archives of Pharmacal Research
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    • v.27 no.10
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    • pp.1009-1015
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    • 2004
  • Quantitative Structure-Resolution Relationship (QSRR) using the Comparative Molecular Field Analysis (CoMFA) software was applied to predict the chromatographic behaviors of chiral drugs with an amine moiety on the chiral cellobiohydrolase (CBH) columns. As a result of the Quantitative CoMFA-Resolution Relationship study, using the partial least square method, prediction of the behavior of drugs with amine moiety upon chiral separation became possible from their three dimensional molecular structures. When a mixed mobile phase of 10 mM aqueous phosphate buffer (pH 7.0) - isopropanol (95 : 5) was employed, the best Quantitative CoMFA-Resolution Relationship, derived from the study, provided a cross-validated $q^2$ = 0.933, a normal $r^2$ = 0.995, while the best Quantitative CoMFA-Separation Factor Relationship, also derived from the study, yielded a cross-validated $q^2$ = 0.939, a normal $r^2$ = 0.991. When all of these results are considered, this QSRR-CoMFA analysis appears to be a very useful tool for the preliminary prediction on the chromatographic behaviors of drugs with an amine moiety inside chiral CBH columns.

Attractive Sulfur...π Interaction between Fluorinated Dimethyl Sulfur (FDMS) and Benzene

  • Yan, Shihai;Lee, Sang-Joo;Kang, Sun-Woo;Choi, Kwang-Hyun;Rhee, Soon-Ki;Lee, Jin-Yong
    • Bulletin of the Korean Chemical Society
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    • v.28 no.6
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    • pp.959-964
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    • 2007
  • The benzene complexes with dimethyl sulfur (DMS) and fluorinated DMS (FDMS) have been investigated using ab initio calculations. The natural bond orbital (NBO) charge population on S atom varies remarkably for different conformations of DMS and FDMS, which determines the possible binding modes for their benzene complexes. The electronegative substituent at the methyl group of DMS causes a significant change in the molecular electrostatic potential around the sulfur atom and changes the interaction mode with aromatic ring. It was found that the sulfur…π interaction mode does not occur in the DMS-benzene complex, while it does in the FDMS-benzene complex. Both B3LYP and MP2 methods provide reliable structures, while the interaction energy obtained by B3LYP is unreliable.

DENSITY STRUCTURE AND STABILITY OF THE SUBCOMPONENTS IN GIANT MOLECULAR CLOUD COMPLEXES

  • Yoo, Chin-Woo;Hong, Seung-Soo
    • Journal of The Korean Astronomical Society
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    • v.19 no.1
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    • pp.33-49
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    • 1986
  • Radial distribution of internal density has been determined for thirteen subclouds in the three giant molecular cloud complexes accompanying Mon OB1, Mon OB2 and CMa OB1 associations, We modeled their radial density structures with the density distribution of isothermal gas spheres. Most of the subclouds, nine out of the thirteen, are well described by isothermal spheres of single component; while the rest four require an additional component. Total mass and potential energy of each subcloud are also derived from the radial density structure; thermal energy and internal velocity dispersion required for sustaining the density structure are deduced from the isothermal gas model. Our derived masses of the clouds are comparable to the values determined by Blitz (1978) under LTE assumption. This agreement suggests that the correction factor for non-LTE effect on mass-estimate is not far from unity. The ratio of the gravitational potential energy to the kinetic energy of thermal motion is as large as 250; hence the thermal motion alone cannot support these clouds against the gravity. Being supported by turbulence motion with velocities of six to seven times the thermal velocity, the clouds of one-component type seem to be in equilibrium with the gravity; while the clouds of two-component type are likely to be in the stage of gravitational collapse.

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