• Bulletin of the Korean Chemical Society
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• v.33 no.11
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• pp.3601-3606
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• 2012

Structural properties of a small hexapeptide molecule modeled after metal-binding siderochrome immersed in a room-temperature ionic liquid (RTIL) are studied via molecular dynamics simulations. We consider two different RTILs, each of which is made up of the same cationic species, 1-butyl-3-methylimidazolium ($BMI^+$), but different anions, hexafluorophosphate ($PF_6{^-}$) and chloride ($Cl^-$). We investigate how anionic properties such as hydrophobicity/hydrophilicity or hydrogen bonding capability affect the stabilization of the peptide in RTILs. To examine the effect of peptide-RTIL electrostatic interactions on solvation, we also consider a hypothetical solvent $BMI^0Cl^0$, a non-ionic counter-part of $BMI^+Cl^-$. For reference, we investigate solvation structures in common polar solvents, water and dimethylsulfoxide (DMSO). Comparison of $BMI^+Cl^-$ and $BMI^0Cl^0$ shows that electrostatic interactions of the peptide and RTIL play a significant role in the conformational fluctuation of the peptide. For example, strong electrostatic interactions between the two favor an extended conformation of the peptide by reducing its structural fluctuations. The hydrophobicity/hydrophilicity of RTIL anions also exerts a notable influence; specifically, structural fluctuations of the peptide become reduced in more hydrophilic $BMI^+Cl^-$, compared with those in more hydrophobic $BMI^+PF_6{^-}$. This is ascribed to the good hydrogen-bond accepting power of chloride anions, which enables them to bind strongly to hydroxyl groups of the peptide and to stabilize its structure. Transport properties of the peptide are examined briefly. Translations of the peptide significantly slow down in highly viscous RTILs.

• Journal of Microbiology and Biotechnology
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• v.22 no.6
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• pp.754-762
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• 2012

Colbricon Superiore and Inferiore are two small adjacent high-mountain lakes located in the Paneveggio Natural Park (Italy) that offer the rare opportunity to study two iso-ecologic water environments differing only by area and volume in a ratio of 2:1 and 3:1, respectively. We took advantage of this setting to investigate phytoplankton dynamics, compare variability and productivity differences between the two basins, and assess size-dependent issues. The phytoplankton group of the Dinophyceae was chosen as the indicator organisms of ecological perturbation owing to their high sensitivity to environmental variations, as well as their acknowledged nature of versatile proxy to report global climatic changes. The study was conducted for over 10 years with fortnightly samplings. Results indicated that (a) the Dinophyceae communities in the smaller lake were significantly more resistant to changes exerted by the fluctuation of lakewater transparency and pH; and (b) the smaller lake sustained a consistently higher production with an average Dinophyceae density 1.73 fold higher than that of the larger lake. The coefficients of variation show that the chemical parameters in the smaller lake display higher time-related fluctuation while being spatially homogeneous and that such conditions correlate with a higher stability of the Dinophyceae assemblage. The use of this setting is also proposed as a model to test relationships between ecosystem production and physical stability.

• Journal of Magnetics
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• v.15 no.2
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• pp.61-63
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• 2010

We used $^1H$ nuclear magnetic resonance (NMR) to study the phase transitions and molecular dynamics in a characteristic ferroelectric liquid crystal with a carbon number n = 7, S-2-methylbutyl 4-n-heptyloxybiphenyl-4'-carboxylate (C7). The results were compared with those of our recent work on S-2-methylbutyl 4-n-octanoyloxybiphenyl-4'-carboxylate (C8), with a carbon number n = 8. While the recrystallization and isotropic phase transitions exhibited a first-order nature in the $^1H$ NMR spin-lattice and spin-spin relaxation measurements, a second-order nature was shown at the Sm-A - Sm-$C^*$ liquid crystalline phase transition. A soft-mode anomaly arising from the tilt angle amplitude fluctuation of the director, of which only a hint had been noticed in the C8 system, was manifested in the C7 system at this transition.

• Journal of the Computational Structural Engineering Institute of Korea
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• v.26 no.6
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• pp.423-430
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• 2013

In this research, a paramteric study to account for the effect of interfacial strength and nanotube agglomeration on the elastoplastic behavior of carbon nanotube reinforced polypropylene composites is performed. At first, the elastoplastic behavior of nanocomposites is predicted from molecular dynamics(MD) simulations. By combining the MD simulation results with the nonlinear micromechanics model based on the Mori-Tanaka model, a two-step domain decomposition method is applied to inversely identify the elastoplastic behavior of adsorption interphase zone inside nanocomposites. In nonlinear micromechanics model, the secant moduli method combined with field fluctuation method is used to predict the elastoplastic behavior of nanocomposites. To account for the imperfect material interface between nanotube and matrix polymer, displacement discontinuity condition is applied to the micromechanics model. Using the elastoplastic behavior of the adsorption interphase zone obtained from the present study, stress-strain relation of nanocomposites at various interfacial bonding condition and local nanotube agglomeration is predicted from nonlinear micromechanics model with and without the adsorption interphase zone. As a result, it has been found that local nanotube agglomeration is the most important design factor to maximize reinforcing effect of nanotube in elastic and plastic behavior.

• Korean Journal of Ecology and Environment
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• v.41 no.2
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• pp.174-187
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• 2008

In an effort to identify structure and function of microbial loop in Paldang reservoir, we monitored environmental and biological factors at Kyungan stream (station K), Paldang dam (station P) and the confluence of North and South Han River (station M) from March to December, 2005. DOC concentration was higher in March to May and November than the others. Nutrient concentration in station K detected relatively higher than that of two stations. Both of phosphate and silicate gradually increased at all stations until September, after then decreased. The highest Chl-$\alpha$ concentration was observed at all stations in April, and November. The carbon biomass of bacteria and HNF were relatively higher in March, May and August than the others, whereas that of the ciliate showed no significant difference in monthly fluctuation. Nevertheless, the significant relationships revealed between ciliate (P<0.001) and HNF (P<0.05) and bacterial density. Tintinnopsis cratera, Didinium sp., Vorticella sp., Paramecium sp. and Strombidium sp. were dominant species in ciliate community. The dominant species of phytoplankton were Stephanodiscus hantzschii and Cyclotella meneghiniana at almost stations in Spring, Summer and Autumn. However, Aulacoseira granulata accounted for >95% of phytoplankton biomass at station P and M in Autumn. The carbon biomass of zooplankton was highest at station P and M in June, and relatively higher biomass observed at all stations in August, October and November. Diaphanosoma brachyurum and Bosmina longirostris were dominant in stations P and M of June and in all stations of October and November, respectively. The maximum growth (A. granulata: $0.17\;d^{-1}$, S. hantzschii: $0.14\;d^{-1}$) and grazing rate (A. granulata: 1.93 preys $d^{-1}$, S. hantzschii: 1.63 preys $d^{-1}$) of Bosmina longirostris revealed in algal preys as Aulacoseira granulata and Stephanodiscus hantzschii. In conclusion, these results suggest that bacteria and phytoplankton can play the most crucial source as prey within microbial food chain in Spring and Summer and grazing food chain in Autumn, respectively.