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유순주,조항수,류인구,손주연,박민지,이보미,Yu, Soonju,Cho, Hangsoo,Ryu, Ingu,Son, Juyeon,Park, Minji,Lee, Bomi 한국물환경학회 2018 한국물환경학회지 Vol.34 No.4
The purpose of this study is to find the characteristics of organic matters based on the distribution and oxidation rates, as noted according to the spatial and temporal variations from 2008 to 2016. Generally speaking, the Han River system is separated into one lower course and two upper courses which are the Namhan River and Bukhan River. The seasonal factor is one of the most important causes of water quality changing in both of the upper courses as a result of a few pollution sources. The concentration of organic matter was measured as higher in the lower course into which great streams with point and non-point sources were identified. According to seasonal variations, however, the change of the organic matter in the lower course is comparatively slighter than that of organic matters in the upper courses. The oxidation rates related to the BOD were 15 %, 17 % and 26 % in the Bukhan River, Namhan River and the lower course, respectively. These results could be explained that more biodegradable organic matter were seen to have existed in the lower courses comparing to the activity in the upper course. The oxidation rates of the BOD were noted as relatively higher in the eutrophicated places with phytoplankton. Therefore the BOD is one of the good index models to find the characteristic of the eutrophicated water. On the other hand BOD would not be enough to estimate concentration of refractory organic matters in the Bukhan and Namhan river. Consequently, both of the TOC and BOD are necessary indices to understand the identified refractory and/or biodegradable characteristics of organic matter.
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Thianthrene의 진동 스펙트럼과 형태 구조 연구
유순주,주재범 한양대학교 이학기술연구소 1999 이학기술연구지 Vol.1 No.-
고체 상태의 thianthrene에 대한 적외선, 라만 스펙트럼을 측정하였으며, 스펙트럼에서 관측된 진동 밴드의 위치, 세기 등을 양자역학적인 DFT, SCF-HF 방법에 의하여 계산한 결과들과 비교, 분석 하였다. 그 결과, DFT/B3LYP 방법에 의하여 계산된 값들이 SCF-HF 방법에 의하여 계산된 결과들보다 실험적인 진동 파수 값과 세기를 정확히 재현하였다. DFT/B3LYP 방법에 의하여 계산된 thianthrene의 평면 구조와 구부러진 구조간의 에너지 차이는 22kJ/mol로써 anthracene(8 kJ/mol)이나 dibenzo-p-dioxin(0 kJ/mol)보다 매우 큰 값을 가지는데, 그 이유는 S 원자의 경우 C나 O 원자보다 HOMO의 국부화가 증가하여 P_(x)-π 분자궤도간의 결합이 감소하기 때문이다. 그 결과, thianthrene은 두벤젠 고리면의 각도가 129˚ 정도 구부러진 평형 구조로 존재한다. The solid-phase infrared and Raman spectra of thianthrene have been recorded and analyzed. The vibrational frequencies, absolute intensities, and equilibrium structure of the molecule have been also predicted using SCF-HF and DFT/B3LYP computational methods. The DFT method using Becke's threeparameter functional (B3LYP) has led to the prediction of more accurate vibrational frequencies than the conventional HF method. The energy difference, between the planar and puckered conformers,has been also calculated using the B3LYP method. The calculated barrier height of thianthrene is 22kJ/mol and this value is much higher than the barriers of anthracene (8 kJ/mol) and dibenzo-p-dioxin (0 kJ/mol). This is because the P_(x)-π molecular orbital interactions decrease with increasing localization of the HOMO on the S atoms. As a result, thianthrene has the most folded equilibrium structure with a folding angle of 129˚.
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