• Bulletin of the Korean Chemical Society
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• 제35권5호
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• pp.1323-1328
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• 2014

Molecular structures of the various conformational stereoisomers of 2,8,14,20-cyanophenyl pyrogallol[4]arenes 1 were optimized using the mPW1PW91 (hybrid Hartree-Fock density functional) calculation method. The total electronic and Gibbs free energies and the normal vibrational frequencies of the different structures from three major conformations (CHAIR, TABLE, and 1,2-Alternate) of the four stereoisomers [1(rccc), 1(rcct), 1(rctt), and 1(rtct)] were analyzed. The mPW1PW91/6-31G(d,p) calculations suggested that $1(rcct)_{1,2-A}$, 1(rctt)CHAIR, and $1(rtct)_{CHAIR}$ were the more stable conformations of the respective stereoisomers. Hydrogen bonding is the primary factor for the relative stabilities of the various conformational isomers, and maximizing the ${\pi}-{\pi}$ interaction between the cyanophenyl rings is the secondary factor. The calculated IR spectra of the more stable conformers [$1(rctt)_{CHAIR}$, $1(rcct)_{1,2-A}$, $1(rtct)_{CHAIR}$] were compared with the experimental IR spectrum of $1(rtct)_{CHAIR}$.

• 대한조선학회논문집
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• 제29권4호
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• pp.1-6
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• 1992

본 논문에서는 유한차분법을 이용하여 선수파형을 계산하고, 이 결과를 비교평가 하므로서 선수선형 개량에 활용할 수 있는 한 방법에 대하여 기술하였다. 여기에서 사용된 대상선박은 당사에서 개발완료한 4,400TEU급 고속 컨테이너선으로 기본선형과 선수수정 선형에 대한 수치계산과 모형시험이 각각 수행되었으며, 본 차분방법 의한 계산 결과를 Simplified N-K problem과 Rankine source method, 그리고 모형시험 결과와 각각 비교하였다. 이 결과 유한차분법에 의한 계산결과는 모형시험 결과와 매우 근사한 경향을 보였고, 따라서 선박초기 설계단계에서 최적선수선형, 특히 최적 벌브형상을 결정하는데에 유용하게 사용될 수 있을 것으로 판단된다.

• 한국자동차공학회논문집
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• 제2권5호
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• pp.121-134
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• 1994

Shock tube investigation of ethylene oxide-$0_{2}-N_{2}$ mixture have been performed to reveal detonation characteristics of the mixture in terms of detonation pressure and speed. Theoretical calculation of thermodynamic parameters at the Chapmann-Jouguet detonation of the mixture has been also performed. A comparision of the observed results with the calculated ones can lead us to predict the detonation parameters of ethylene oxide in an artificial air. In addition, we have observed ignition delay times of ethylene oxide mixtures. The best fit of the observed delay times to Arrhenius gas kinetic relation gives : ${\tau}=10^{-144}{e{xp}}(E_a/RT)[C_{2}H_{4}O]^{-4.8}[O_{2}]^{-12.4}[N_{2}]^{-14.1}$ $E_a=3.67kcal/mole$ The observed activation energy is markedly reduced, compared with the case of ethylene oxide diluted in Ar. It could be due to the factor that $N_2$ play a role as detonation promoter yielding very reactive NOx radicals.

• Bulletin of the Korean Chemical Society
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• 제30권5호
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• pp.1061-1066
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• 2009

Two fluoro-substituted 2-pyrazoline derivatives, 1-phenyl-3-(4-methoxyphenyl)-5-(4-fluorophenyl)-2-pyrazoline (1) and 1-phenyl-3-(4-methoxyphenyl)-5-(2-fluoro-phenyl)-2-pyrazoline (2) have been synthesized and characterized by elemental analysis, IR, UV-Vis and fluorescence spectra. The crystal structure of 1 has been determined by X-ray single crystal diffraction. For the two compounds, density functional theory (DFT) calculations of the structures and natural population atomic charge analysis (NPA) have been performed at B3LYP/6-311G** level of theory. By using TD-DFT method, electron spectra of 1 and 2 have been predicted, which are very approximate with the experimental ones. Comparative studies on 1 and 2 indicate that the location change of fluorine atom in 5-position phenyl ring of 2-pyrazoline does not make significant change of geometries and electronic transition bands, but it leads to evident change of atomic charge distributions and peak intensities of UV and fluorescence spectra.

• Bulletin of the Korean Chemical Society
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• 제5권2호
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• pp.55-60
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• 1984

The NMR shift arising from the electron angular momentum and electron spin dipolar-nuclear spin angular momentum interactions has been investigated for a $4d^1$system in a strong crystal field environment of tetragonal symmetry. A general formula for NMR shift is used to compute the NMR shifts along the (100), (010), (001), (110) and (111) axes. We find that from the computed results, the NMR shift along the (100) and (010) axes is consistent with each other in a strong crystal field environment of tetragonal symmetry, but the NMR shift along the (001) axis is about triply greater in magnitude than those along the (100) and (010) axes and is opposite in sign to those along (100) and (010) axes. In this work, we express the expansion coefficients $a_1^{(i)}$ and $b_1^{(i)}$ of $A_i$ and $B_i$ in terms of $g_m^{(i)}$ and $h_m^{(i)}$ and two matrices $c_{lm}$ and $d_{lm}$ of radial dependence. The NMR shift is also separated into the contributions of multipolar terms. We find that $1/R^3$ term contributes dominantly to the NMR shift along the (100), (010), (001) and (110) axes while along the (111) axis $1/R^5$ term dominantly contributes. However, the contribtions of the other terms may not be negligible.

• Membrane and Water Treatment
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• 제11권3호
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• pp.207-215
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• 2020

Vivianite (Fe₃²⁺(PO₄)2·8H₂O) and green rust ([Fe₄²⁺Fe₂³⁺(OH)^-₁₂][SO₄^2-·2H₂O]^2-), ferrous containing minerals, could remove aqueous U(VI) in 5 min. and the efficiencies of green rust were roughly 2 times higher than that of vivianite. The zeta potential measurement results implies that the better performance of green rust might be attributed to the favorable surface charge toward uranyl phosphate species. The removal behaviors of the minerals were well fitted by pseudo-second order kinetic model (R² > 0.990) indicating the dominant removal process was chemical adsorption. Effects of Ca²⁺ and CO₃^2- at pH 7 were examined in terms of removal kinetic and capacity. The kinetic constants of aqueous U(VI) were 8 and 13 times lower (0.492 × 10^-3 g/(mg·min); 0.305 × 10^-3 g/(mg·min)) compared to the value in the absence of the ions. The thermodynamic equilibrium calculation showed that the stable uranyl species (uranyl tri-carbonate) were newly formed at the condition. Surface investigation on the reacted mineral with uranyl phosphates species were carried out by XPS. Ferrous iron and U(VI) on the green rust surface were completely oxidized and reduced into Fe(III) and U(IV) after 7 d. It suggests that the ferrous minerals can retard U(VI) migration in phosphate-rich groundwater through the adsorption and subsequent reduction processes.

• 한국농공학회지
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• 제8권2호
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• pp.1124-1140
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• 1966

'This hydraulic experiment have been practised Juk an Reservoir spillway and discharge 'channel which the province Kyong Buk was constructed and designed U. hook, for seizing all state of hydraulic. As result of the experimellt planning and making the model test, it has gained the necessary data at the amendment, projection of the most rational and economical result. 1. Project (1) Experiment project....1/30 of the discharge (2) project flood....0.01945 $m^3$/sec (rapidly) 2. Design Experiment It were sighted the water level for the nine point (L. & R. sides of No. O, L. & R. of No.1, L. side of NO.2, NO.3, No. 4 and NO.5), but it appeared each other that the lowest water level was 0.63 m at spillway (No.5) and the highest water level 0.735m less than planning water level O.75 m at No. 0. It was regarded as the phenomena appearing the difference from the calculation of the rational formular and coefficient of discharge. 3. Experiment examine E. ${\circled1}$ As a table (2) it had not a difference in comparision with design and was some lower value than design experiment's. E ..${\circled2}$) !twas same table (3) in a consequence of Experiment contracted Rocky cutting. E.${\circled3}$. ${\circled4}$ It was done amend.ment Experiment by elevating G.H. in only control point, but was not sure result as a table (2)(3)(4), and so it was changed largely in ${\circled5}$ Experiment. E. ${\circled5}$ Increasing water level was understanded to be proportion to $V^2$ in consideration of centrifugal force in the curve part and showed velocity contracting in curve the effect order's being regular in consequence of 1/6 sloped extending G.H. attached from 5 No. 0 to 1. 50 m, to S No. 0+5m. (S; discharge channel number).

• 한국의상디자인학회지
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• 제10권2호
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• pp.125-138
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• 2008

For physical and hand property evaluation of fabrics, the knitted fabrics from 11 types of machines knitting fancy yarns, boucle (M1), knot (M2), snarl (M3), and slub (M4), tamtam (M5), tubular (M6), fur 1 (M7), bead (M8), fur 2 (M9), fur 3 (M10), and ladder (M11) yarns, were prepared with 7-10 G plain stitch. Washing test and pilling test had also been carried out. For hand properties by objective sensibility evaluation, 17 items of sir mechanical properties using KES-FB (Kawabata Evaluation System) had been measured. Then hand values of knitted fabrics were calculated with a calculation formula, namely KN-402-KT. Finally the total hand values were obtained through KN-301-WINTER. As a result of physical properties and objective evaluation for machines knitting fancy fabrics, most of them shrank in the direction of wale and course after the washing test, in which their shrinkage rate had a maximum of 3.5%. Therefore, the washing test indicated that the shrinkage ratio of knitted fabrics had a minor change. The results of the pilling test are mostly 4-5th grade, and all of the machines knitting fancy fabrics showed good results in the pilling resistance. In hand properties and objective sensibility evaluation, twisted fancy yarns, such as boucle (M1), knot (M2), snarl (M3), and slub (M4), were superior to bonding rigidity (B) and shear rigidity (G). The surface property between course and wale differs in all samples and course direction is tougher than wale direction. FUKURAMI (fullness and softness) of all samples have high values, besides NUMERI (smoothness) of tamtam (M5) and boucle (M1), which were rather good. Most samples except fur 1 (M7) had low KOSHI (stiffness) value. The total hand value (THV) of twisted yarns was low. This study proves that manufacturers, who plan knitting yarn products and knit fashion, can apply these data to develop machines knitting yarns and knits that fit the consumers' demands.

• 한국식품영양과학회지
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• 제45권5호
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• pp.771-777
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• 2016

본 연구에서는 국내 농산가공식품의 비타민 E 함량을 측정하여 각 식품군에서 비타민 E 함량을 분석하고 이에 대한 분석법을 검증하고자 하였다. 곡류 및 곡류 가공품에서는 쌀이 첨가된 시리얼이 $17.53{\alpha}-TE/100g$으로 가장 높은 값을 나타내었으며, 과자류에서는 땅콩 샌드가 $12.84{\alpha}-TE/100g$으로, 과일류에서는 골드키위가 $1.52{\alpha}-TE/100g$으로 가장 높은 값을 나타내었다. 유지류에서는 들기름이 $8.15{\alpha}-TE/100g$으로 가장 높은 값을 나타내었으며 소스 및 향신료에서는 고춧가루가 $27.53{\alpha}-TE/100g$으로 가장 높은 값을 나타내었다. 분석방법을 검증하기 위하여 정확성과 정밀성을 측정하였으며 분석관리차트를 작성하여 결과 값을 관리하였다. 표준참고물질을 사용하여 측정한 정확성은 각각 99.99%, 90.70%로 나타내었고, 정밀성은 반복성이 2.04%, 재현성이 4.69%로 우수한 값을 나타내어 본 실험방법이 적합한 시험법임이 검증되었다.

• 한국해양학회지
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• 제24권1호
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• pp.52-61
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• 1989

해양에서의 식물플랑크톤에 의한 기초생산력과 질소계 영양염의 동적관계를 규명하기 위해 동해 남부해역에서 식물플랑크톤에 의한 일차 생산력 및 동물플랑크톤의 영양염 재생산율 등을 측정하였다. 본 해역은 수직적으로 수심 20-60m 사이에서 수온약층 및 영양염약층이 잘 발달되어 있었다. 표층 총 엽록소 양은 $1.22-3.24{\mu}g$ Chl/l의 범위를 보이며 미세 플랑크톤의 엽록소는 43.2-99.6%에 이르렀다. 식물플랑크톤에 의한 기초생산력은 0.75-2.04gC/$m^2$/d 의 범위를 보이며 평균 1.5gC/$m^2$/d 를 보였다. 북한 한류계 수와 동한 난류계 수가 접하는 경계해역에 형성되는 전선수역에서는 기초생산력과 엽록소의 양이 비교적 높게 나타났다. 진광대에서 질산염의 turnover time은 0.2-1.6일의 범위를 보였고, 평균 0.8일 이었다. 본 연구해역의 N : P ratio 는 해역 전체 평균 13.4로서 질소계 영양염이 식물플랑크톤 생장의 제한요인임을 시사한다. 본 연구해역에서의 질소계 영양염과 식물플랑크톤의 단위 시간당 질소요구량을 규명하기 위해 측정한 동물플랑크톤의 암모니아 분비에 의한 영양염 재생산은 평균 1.3mg at-N/$m^2$/d로서 식물플랑크톤의 일일 질소요구량 중 7.3%를 공급하고 있으며 질산염의 수직확산에 의해 수온약층 하부로부터 공급되는 영양염은 평균 1.2mg at-N/$m^2$/d로서 식물플랑크톤의 일일 질소요구량 중 약 7%를 공급하고 있음이 규명되었다.