• 대한화학회지
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• 제53권3호
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• pp.244-256
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• 2009

소랄렌과 피리디민 염기와의 $C_4$-고리화 부가반응을 통한 가닥내 교차 결합(interstrand crosslinking) 에 의해 만들어진 소랄렌 복합체를 ab initio 방법인 HF와 DFT 6-31G 방법을 이용하여 연구하였다. 소랄렌과 피리디민 염기에 의해 만들어진 광생성물인 8-MOP< >Thy, Ps< >Cyt, Ps< >Thy, Ps< >Ps, Thy< >(3, 4)Ps(12, 13)< >Thy의 최적화된(optimized) 구조를 알 수 있으며, 8-MOP< >Thy은 (trans-syn) 구조, Ps(3, 4)< >Cyt은 (trans-anti) 구조, Ps(12, 13)< >Cyt은 (trans-anti) 구조, Ps(3, 4)< >Thy은 (trans-syn) 구조, Ps(12, 13)< >Thy은 (trans-syn) 구조가 가장 유리하다. Ps(3, 4)< >Thy과 Ps(12, 13)< >Thy의 Gibbs 자유 에너지 변화(${\Delta}{G^{\circ}}$)를 비교하면 Ps(12, 13)< >Thy의 광생성물(단일부가 생성물)이 이루어진 뒤에 Ps(3, 4)< >Thy의 광고리화 부가반응 생성물(이중부가 생성물)을 형성한다는 사실을 알 수 있다. Bispsoralen(psoralen dimer)에서는 Ps(12, 13)< >Ps(12, 13)(trans-anti) 구조가 가장 유리하며, Thy< >(3, 4)Ps(12, 13)< >Thy에서는 (cis syn)(cis anti) 형태가 가장 유리하다.

• 약학회지
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• 제41권2호
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• pp.195-202
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• 1997

The purpose of this study was to determine pharmacokinetic parameters of vancomycin using two point calculation(TPC) and Bayesian methods in 16 Korean normal volunteers and 15 g astric cancer patients. Nonparametric expected maximum(NPEM) algorithm for calculation of population pharmacokinetic parameter was used, and these parameters were applied for clinical pharmacokinetic parameters by Bayesian analysis. Vancomycin was administered 1.0g every 12 hrs for 3 days by IV infusion over 60 minutes. The volume of distribution(Vd), elimination rate constant(Kel) and total body clearance(CLt) of vancomycin in normal volunteers using TPC method were $0.34{\pm}0.06 L/kg,\; 0.19{\pm}0.01 hr^{-1}$ and $4.08 {\pm} 0.93 L/hr$, respectively, The Vd, Kel and CLt of vancomycin in gastric cancer patients using TPC method were $0.46 {\pm} 0.06 L/kg, 0.17{\pm}0.02 hr^{-1}$ and $4.84 {\pm} 0.57 L/hr$ respectively. There were significant differences(p<0.05) in Vd. Kel and CLt between normal volunteers and gastric cancer patients. Polpulation pharmacokinetic parameter, the slope(KS) of the relationship beetween Kel versus creatinine Clearance, and the Vd were $0.00157{\pm}0.00029(hr{\cdot}mL/min/1.73m^2)^{-1},\; 0.631 {\pm} 0.0036 L/kg$ in gastric cancer patients using NPEM algorithm respectively. The Vd and Kel were $0.63{\pm}0.005 L/kg, 0.15 {\pm}0.027 hr^{-1}$ for gastric cancer patients using Bayesian method. There were significant differences(p<0.05) in vancomycin pharmacokinetics between Bayesian and TPC methods. It is considered that the population parameter in the patient population is necessary for effective Bayesian method in clinical pharmacy practise.

• Environmental Engineering Research
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• 제25권2호
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• pp.243-250
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• 2020

A down-flow hanging sponge (DHS) bioreactor was operated for the treatment of domestic wastewater. The Stover-Kincannon model was applied for kinetic evaluation of the reactor performance during the operational period. As a result, the coefficient of determination (R²) for straight lines of effluent concentration from the experimental data and from the predictive data of BOD₅; NH₄⁺-N; and TN were 0.9727; 0.9883; and 0.9934, respectively. The calculation of saturation value constant (Umax - g L^-1 d^-1) and maximum utilization rate constant (KB - g L-1 d-1) were 56.818 and 75.034 for BOD₅; 2.960 and 4.713 for NH₄⁺-N; 2.810 and 8.37 for TN, respectively. The study suggests that Stover-Kincannon model can be used for effective evaluation of kinetic removal of BOD₅; NH₄⁺-N; and TN from domestic wastewater treated in a DHS bioreactor.

• 한국근적외분광분석학회:학술대회논문집
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• 한국근적외분광분석학회 2001년도 NIR-2001
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• pp.1274-1274
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• 2001

An anharmonicity is a fundamental quantity shaping the potential for stretching OH vibration in phenol and its derivatives. The phenomenon is examined both by experimental and theoretical methods. FT-IR and NIR spectra of series of phenols derivatives were measured in the range of fundamental and first two Overtones of $_{s}(OH)$ Vibrations in $CCl_4$ solutions. The electronic influence of substituents on the analyzed frequencies is discussed and correlated with $pK_{a}$ parameters. Ab initio MP2/6-31G(d,p) and B3LYP/6-31G(g,p) calculations of the potential for proton movement in OH group were performed. Equilibrium structures were also determined. The frequencies of fundamental and overtones were calculated by Numerov-type procedure. The results of calculations are compared with the experimental data. The best linear correlations were obtained for the results of MP2/6-31G(d,p) calculations. It was shown that some structural parameters are especially sensitive on substitution. The linear correlations were found between those parameters and spectroscopic data. The results of calculation are compared with available crystallographic data.

• Bulletin of the Korean Chemical Society
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• 제33권10호
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• pp.3321-3330
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• 2012

The complexation characteristics of mixed [2 + 2'] calix[4]aryl derivatives (3 and 4) with alkali metal cations were investigated by the mPW1PW91 (hybrid HF-DF) calculation method. The total electronic and Gibbs free energies of the various complexes (cone, partial-cone, 1,2-alternate, and 1,3-alternate) of sodium and potassium cations with 3 and 4 were analyzed and compared. The structures of the endo- or exo-complexes of the alkali metal cation with the host 3 were optimized using the mPW1PW91/6-31G(d) method, followed by mPW1PW91/6-311+G(d) calculations. The structures of the endo- or exo-complexes of the alkali metal cation with the host 4 were optimized using the mPW1PW91/6-31G(d,p) method. The mPW1PW91 calculated relative energies of the various conformations of the free hosts (3 and 4) suggest that the cone conformers of 3 and 4 are the most stable. The mPW1PW91calculations also suggest that the complexation efficiencies of the sodium ion with hosts 3 and 4 are about 24 and 27 kcal/mol better than those of the potassium ion, respectively. These trends are in good agreement with the experimental results. The exo-complexation efficiencies of the sodium ion toward the conformers of hosts 3 and 4 are roughly 14 and 17 kcal/mol better than those for the endo-$Na^+$-complexes of 3 and 4, respectively. The exo-complexation of the cone isomer of 3 with cation could be confirmed by the differences of the diagnostic C=O bands in the free host and its complex's IR spectra.

• 한국분무공학회지
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• 제4권3호
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• pp.42-52
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• 1999

An effectiveness of thermal utilization of a dousing system in the 600 MW PHWR Nuclear Power Plant has been evaluated. The behavior and conditions of water droplet sprayed in a postulated accident conditions in containment configuration has been calculated. In this calculation, two pressure conditions with the consideration of obstruction area and containment wall effect has been established : one being the minimum containment pressure of 7 kPa(g) encountered for dousing shut off and the other being the containment design pressure 124 kPa(g). The results revealed that the effectiveness of the thermal utilization ranges from 93% to 97%. In the analysis on two cases without/with side wall effect in the containment building, the thermal utilization decreases with obstruction area from 89% to 85%, which satisfies the design criteria set for the containment pressure against the accident condition.

• 한국소성가공학회:학술대회논문집
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• 한국소성가공학회 2007년도 춘계학술대회 논문집
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• pp.357-360
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• 2007

The profile ring rolling process of Ti-6Al-4V alloy was designed by finite element(FE) simulation and experimental analysis. The design includes geometry design and optimization of process variables. The geometry design such as initial billet and blank sizes, and final rolled ring shape was carried out with the calculation method based on the uniform deformation concept between the wall thickness and ring height. FEM simulation was used to calculate the state variables such as strain, strain rate and temperature and to predict the formation of forming defects during ring rolling process. Finally, the mechanical properties of profiled Ti-6Al-4V alloy ring product were analyzed with the evolution of microstructures during the ring rolling process.

• 소성∙가공
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• 제16권4호
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• pp.223-228
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• 2007

The profile ring rolling process of Ti-6Al-4V alloy was investigated by finite element(FE) simulation and experimental analysis. The process design of the profile ring rolling includes geometry design and optimization of process variables. The geometry design such as initial billet and blank sizes, and final rolled ring shape was carried out with the calculation method based on the uniform deformation concept between the wall thickness and ring height. FEM simulation was used to calculate the state variables such as strain, strain rate and temperature and to predict the formation of forming defects during ring rolling process. Finally, the mechanical properties of profiled Ti-6Al-4V alloy ring product were analyzed with the evolution of microstructures during the ring rolling process.

• 분석과학
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• 제27권6호
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• pp.269-276
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• 2014

후 컬럼 동위원소 희석법의 불확도를 HPLC-ICP/MS에서 Selenomethionine을 분석할 경우에 대하여 간단히 연구하였다. 주요하다고 생각한 오차의 원인으로 셀레늄 동위원소 용액의 농도와 흐름속도, 스파이크 용액과 시료 용액에서의 셀레늄 원자량, 그리고 스파이크된 시료용액에서 측정된 동위원소의 비를 선택하였다. 각 요인에 따른 불확도를 구하고 전체 농도의 불확도에 미치는 요인을 계산한 결과, 각각에 대하여 54.4%와 0.61%, 0.0072%와 0.018%, 그리고 45.0%를 얻었다. 가장 큰 요인은 스파이크 동위원소 용액의 농도이며 두 번째는 스파이크가 첨가된 시료용액에서의 동위원소비이었다. 스파이크 용액의 질량흐름속도와 원자량의 불활도는 크게 영향을 끼치지 못하였다. 계산된 전체불확도는 $126.30ng{\cdot}g^{-1}$ SeMet 표준용액에 대하여 $1.46ng{\cdot}g^{-1}$으로서 실험결과는 $127.09ng{\cdot}g^{-1}$을 얻었고 상대불확도는 1.20%이었다.

• 한국지반환경공학회 논문집
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• 제4권2호
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• pp.57-64
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• 2003

좁고 길게 굴착된 고랑형태의 되메움 지반의 토압에 관한 해석에 널리 사용되어져 오던 Marston(1913), Spangller(1982) 이론은 R.L. Handy(1985)가 굴착벽면과 되메움 흙과의 상호작용에 의한 최소주응력의 고리를 연결한 최소주응력 아치로서 표현함으로 보다 명확한 설명이 가능하게 되었다. 이후 C.G. Kellogg(1993)는 지금까지 주로 수직하게 대칭된 공간만을 대상으로 논의 되오던 되메움 공간형태를 경사지게 대칭된 공간형태에 대하여 연구를 확장하였다. 발표된 C.G. Kellogg(1993) 이론식은 이론식의 도출 과정에 있어 경사 벽면의 마찰저항이 아닌 경사단면 저부에서 연직한 되메움 흙 자체의 내부 마찰의 크기로서 가정하였다. 본 연구는 C.G. Kellogg가 적용한 경사단면 저부에서 연직한 면의 마찰저항은 경사진 단면에서의 마찰저항과는 다른 크기를 갖을 것이며 이 크기는 토압 산출에 영향을 미칠것으로 판단되어 이를 실내모형 토조실험, C.G Kellogg(1993) 이론식, 수치해석, 실제 경사벽면에 미치는 마찰저항을 고려한 수정된 C.G. Kellogg 이론식으로 규명하고자 하였다.