• Journal of Aquaculture
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• v.9 no.3
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• pp.233-237
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• 1996

A growth study was conducted to investigate the effect of stocking density on performance of juvenile fat cod (Hexagrammos otakii Jordan et Starks.). Fish averaging 13 g were stocked into duplicate tanks ($250\;{\ell}$ each) at four different densities of 330 g/$100\;{\ell},\;660\;g/100\;{\ell},\;990\;g/\;100\;{\ell}$, and $1330\;g/100\;{\ell}$, and fed MP diet containing $50\%$ frozen horse mackerel and $50\%$ commercial binder meal for 2 months. Weight gain, feed efficiency, survival rate, and protein retention were decreased as density increased. Whereas these parameters were not significantly different (P>0.01) fish stocked at initial stocking densities of $330\;g/100\;{\ell},\;660\;/g/100\;{\ell}\;and\;990\;g/100\;{\ell}$. Moisture and lipid content of whole body were not affected by stocking densities (P>0.01). These results indicate that stocking density should be considered, and $1{\~}2$ kg fish/$100\;{\ell}$ final stocking density for juvenile fat cod could be used to decrease production cost for the indoor tank (culture) system.

• Bulletin of the Korean Chemical Society
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• v.31 no.9
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• pp.2588-2592
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• 2010

The potential energy surfaces (PESs) for the primary and secondary dissociations of the phenylarsane molecular ion (1a) were determined from the quantum chemical calculations using the G3(MP2)//B3LYP method. Several pathways for the loss of $H{\cdot}$ were determined and occurred though rearrangements as well as through direct bond cleavages. The kinetic analysis based on the PES for the primary dissociation showed that the loss of $H_2$ was more favored than the loss of $H{\cdot}$, but the $H{\cdot}$. loss competed with the $H_2$ loss at high energies. The bicyclic isomer, 7-arsa-norcaradiene radical cation, was formed through the 1,2 shift of an $\alpha$-H of 1a and played an important role as an intermediate for the further rearrangements in the loss of $H{\cdot}$ and the losses of $As{\cdot}$ and AsH. The reaction pathways for the formation of the major products in the secondary dissociations of $[M-H]^+$ and $[M-H_2]^{+\cdot}$. were examined. The theoretical prediction explained the previous experimental results for the dissociation at high energies but not the dissociation at low energies.

• Bulletin of the Korean Chemical Society
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• v.35 no.12
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• pp.3559-3566
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• 2014

Study on the unimolecular reaction for $CH_2FO$ and $CD_2FO$ is carried out. The structures, energy barriers and zero point energy of the three channels in the title unimolecular reactions are computed with the MP2/6-311++G(3df, 3pd) method. RRKM theory is used to calculate the rate constants of canonical case at temperature range of 500-5000 K and microcanonical system at total energy of 19.05-71.68 kcal/mol. The results indicate that the anharmonic effect and isotope effect are very small for the three channels, and the anharmonic rate constants, around $10^9-10^{11}s^{-1}$, are close to the experimental prediction reasonably.

• Journal of the Korean Chemical Society
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• v.59 no.3
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• pp.209-214
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• 2015

The formation of complexes between SO₂ and acetic acid was studied theoretically. The ab initio and DFT calculations were performed with MP2 and B3LYP methods using 6-311++G(d,p), aug-cc-pVDZ and aug-cc-pVTZ basis sets. Six stable complexes were identified, and three stable bidentate complexes, C1, C2 and C3, were formed between SO₂ and syn-acetic acid, which is more stable form of acetic acid. Anti-acetic acid also form three complexes, C4, C5 and C6, with SO₂. C4 is bidentate and C5, C6 are monodentate complexes, which are less stable. The most stable complex, C1 has S⋯O=C and O⋯H-O interactions, and the S⋯O and O⋯H distances are less than the sum of van der Waals radii. The vibrational frequencies of complexes were calculated and were compared with those of monomers. The frequency shifts after formation of complex were found, and the overall pattern of frequency shifts relative to monomers is similar among the six complexes.

• Bulletin of the Korean Chemical Society
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• v.32 no.6
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• pp.1985-1992
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• 2011

The stable conformers of glycine and the inter-conversions between them were studied theoretically at various levels of theory, B3LYP, MP2, CCSD and CCSD(T), in the gas phase and in aqueous solution. In aqueous solution, the structures examined by use of the conductor-like polarizable continuum model (CPCM) with various cavity models, UA0, UAHF, UAKS, UFF, BONDI and PAULING, and by use of a discrete/continuum solvation model with eight water clusters. The Gibbs free energy differences between the neutral (NE) and zwitterionic conformers (ZW), ${\Delta}G_{Z-N}[=G_{ZW}-G_{NE}]$, in aqueous solution were well reproduced by using the BONDI and PAULING cavity models. However the ${\Delta}G_{Z-N}$ values were underestimated in other cavity models, although the ZW conformers existed as stable species in aqueous solution. In the studies of a discrete/continuum solvation model with eight water clusters, gas phase results are still insufficient to reproduce the experimental findings. However the ${\Delta}G_{Z-N}$ values calculated by use of CPCM method in aqueous solution agreed well with the experimental ones.

• Analytical Science and Technology
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• v.26 no.1
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• pp.51-60
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• 2013

The geometrical parameters, vibrational frequencies, and adiabatic electron affinities (AEAs) for c-$C_nF_{2n}$ (n=8, 9) and $C_{10}F_{18}$ (perfluorodecalin) have been investigated using various quantum mechanical techniques. The possible structures for the neutrals and anions of c-PFA are fully optimized and electron affinities are predicted using energy difference between the neutral and anion. The harmonic vibrational frequencies are also determined and zero-point vibrational energies (ZPVEs) are considered for the better prediction of the electron affinities. The electron affinities are predicted to be 1.18 eV for c-$C_8F_{16}$ (ortho), 1.37 eV for c-$C_9F_{18}$, and 1.38 eV for $C_{10}F_{18}$ (perfluorodecalin) at the MP2 level of theory after ZPVE correction.

• Journal of Environmental Health Sciences
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• v.43 no.6
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• pp.509-515
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• 2017

Objectives: The purpose of this study was to assess the indoor levels of $PM_{10}$, VOCs and aldehydes in nail shop and hair salon. Methods: The field survey was conducted for 52 hair salons 52 nail shops, and 26 shop-in-shops in Seoul and Daegu city. The field technicians investigated characteristics of each shop including operating time, indoor volume, ventilation and so on. Indoor concentrations of $PM_{10}$, VOCs and aldehydes, indoor temperature and humidity were measured in 12 hair salons, 12 nail shops and 6 shop-in shops. MP Surveryor II (Graywolf, USA) was used to measure $CO_2$ concentration, temperature and humidity for 8 hours. $PM_{10}$ concentrations were measured by minivolume air sampler with Teflon quartz filter ($0.2{\mu}m$ pore size, ${\varphi}$ 47 mm, Graseby-Anderson TEF-DISKTM) for 6 hours. VOCs passive sampler (OVM 3500) was used to collect VOCs for 8 hours and analyzed by GC/MSD. Results: The $CO_2$ concentrations were $759.4{\pm}58.2$ ppm in nail shops, $731.0{\pm}72.5$ ppm in hair salons, and $656.4{\pm}31.2$ ppm in shop-in-shops. The $PM_{10}$ concentrations were $27.5{\pm}14.2{\mu}g/m^3$ in nail shops, $33.1{\pm}6.3{\mu}g/m^3$ in hair salons, and $39.0{\pm}26.9{\mu}g/m^3$ in shop-in-shops. TVOCs concentrations were $3085.4{\pm}1667.8{\mu}g/m^3$ in nail shops, $2131.1{\pm}617.3{\mu}g/m^3$ in hair salons, and $1550.3{\pm}529.0{\mu}g/m^3$ in shop-in-shops. TVOCs concentrations in nail shops were significantly higher than those in hair salons and shop-in-shops (p=0.002). Formaldehyde concentrations were $60.8{\pm}36.6{\mu}g/m^3$ in nail shops, $89.1{\pm}55.4{\mu}g/m^3$ in hair salons, and $45.1{\pm}22.5{\mu}g/m^3$ in shop-in-shops. Conclusion: TVOCs concentrations in nail shop were the highest among others. TVOC concentrations in all stores exceeded indoor air quality stand of indoor air quality control in public-use facilities, etc act.

• Bulletin of the Korean Chemical Society
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• v.35 no.4
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• pp.1029-1035
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• 2014

The protolytic dissociation process of hydrochloric acid (HCl) and hydrofluoric acid (HF) is studied using the B3LYP and MP2 methods with the 6-311+G(d,p) basis set in the gas phase and in aqueous solution. To study the phenomena in detail, discrete and discrete/continuum models were applied by placing water molecules in various positions around the acid. The dissociation process was studied using the thermodynamic cycle involving the structures optimized both in the gas phase and in aqueous solution and was analyzed with two key energy factors, relaxation free energy (${\Delta}G_{Rex(g)}$) and solvation free energy (${\Delta}G_s$). Based on the results, we could understand the dissociation mechanism and wish to propose the best way to study acid dissociation process using the CPCM methodology in aqueous solution.

• Journal of the Korean Chemical Society
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• v.60 no.1
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• pp.9-15
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• 2016

The theoretical investigation has been performed to predict detonation velocity, detonation pressure, and thermodynamic stability of HMX/LLM-116 cocrystal. All possible geometries of HMX, LLM-116, and cocrystal have been optimized at the B3LYP/cc-pVTZ level of theory. The binding energy for the trigger bond and cluster has been calculated to predict the thermodynamic stability. The MP2 binding energies were obtained using single point energy calculation at the B3LYP optimized geometries, and the density has been calculated from monte carlo integration. The detonation velocity and detonation pressure have been calculated using Kamlet-Jacobs equation, while enthalpy has been predicted at the CBS-Q level of theory.

• Journal of the Korea Convergence Society
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• v.8 no.11
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• pp.159-165
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• 2017

We were investigated the content of 7 preservatives for sheet mask samples(n=42) sold in markets of Daejeon metropolitan city in 2016. &3.3%(n=35) of all samples contained at least one of preservatives. In samples of 30.95(n=14) and 2.39%(n=1) was detected with 2 and 3 preservatives. Phenoxyethaol(PE), methylparaben(MP), chlorphenesin(CP) and benzyl alcohol(BA) showed detection rate of 76.19(n=32), 16.67(n=9), 21.43(n=7) and 2.38%(n=1), respectively. Also The content of detected preservative showed range of 0.06~0.71, 0.18~0.35, 0.06~0.71 and 0.32% and was within the maximum allowed amount established by Korean FDA. However ethylparaben(EP), propylparaben(PP) and benzylparaben(BP) in all samples was not detected. These results can be useful for sharing in emotion-fusioned information and supplying right to know of user.