• Title/Summary/Keyword: DFT study

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Photosynthetic characteristics and growth analysis of Angelica gigas according to different hydroponics methods (당귀의 광합성 특성과 수경재배 방식에 따른 생장 분석)

  • Park, Jong-Seok;Kim, Sung-Jin;Kim, Hong-Ju;Choi, Jong-Myung;Lee, Gong-In
    • Korean Journal of Agricultural Science
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    • v.41 no.4
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    • pp.321-326
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    • 2014
  • The aim of this study was to investigate which hydroponic system is the optimum for growth and photosynthetic characteristics of Angelica gigas during experiment. Angelica gigas 'Manchu' were sowed and managed under a growth room chamber. The environmental conditions (temperature $22^{\circ}C/18^{\circ}C$ (day/night), relative humidity 50-70%, photosynthetic photon flux density (PPFD) $120{\pm}6{\mu}mol\;m^{-2}s^{-1}$) were maintained for 3 weeks. Forty eight seedlings with 4-5 leaves were transplanted in deep flow technique (DFT), substrate, and spray culture systems [culture bed: 800 (L) ${\times}$ 800 (W) ${\times}$ 400 mm(H)] under $150{\pm}5{\mu}mol\;m^{-2}s^{-1}$ PPFD provided with fluorescence lamps and cultivated for 11 weeks. At the end of the experiment, fresh and dry weights, leaf lenghth and width, SPAD, root fresh, and dry weights, and root volume of Anglica gigas were measured. Photosynthetic rate of Anglica gigas were measured with portable photosynthesis systems to investigate optimum PPFD, $CO_2$ concentration, and air temperature conditions. Fresh and dry weights of Anglica gigas grown in substrate were significantly greater than DFT-treated, but there were not significant with spray treatment. Leaf photosynthesis of Anglica gigas showed the tendency to sharply increase as PPFD was increased from 50 to $200{\mu}mol\;m^{-2}s^{-1}$. Though $CO_2$ saturation point was around $1000-1200{\mu}mol\;mol^{-1}$, increase in air temperature from 16 to $26^{\circ}C$ did not quite affect photosynthesis of Anglica gigas. In conclusion, Anglica gigas may be optimally cultivated with a spray culture system as air temperature, PPFD, and $CO_2$ concentration for environment are controlled at $20{\pm}3^{\circ}C$, $150{\mu}mol\;m^{-2}s^{-1}$, and around $1000{\mu}mol\;mol^{-1}$ for mass production.

Effect of Different Nutrient Solution and Light Quality on Growth and Glucosinolate Contents of Watercress in Hydroponics (배양액의 종류 및 광질이 물냉이의 생육 및 Glucosinolate 함량에 미치는 영향)

  • Choi, Jae Yun;Kim, Sung Jin;Bok, Kwon Jeong;Lee, Kwang Ya;Park, Jong Seok
    • Journal of Bio-Environment Control
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    • v.27 no.4
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    • pp.371-380
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    • 2018
  • Aim of this study was to investigate the effects of different nutrient solutions and various light qualities generated by LED on the growth and glucosinolates contents of watercress (Nasturtium officinale) grown under hydroponics for 3 weeks. The seeds of watercress were sown on crushed rockwool media and raised them for two weeks. They were transplanted in a semi-DFT (deep flow technique) hydroponics system. A controlled-environment room was maintained at $20{\pm}1^{\circ}C$ and $16{\pm}1^{\circ}C$ temperatures and $65{\pm}10%$ and $75{\pm}10%$ relative humidity (day and night, respectively), with a provided photosynthetic photon flux density (PPFD) of $180{\pm}10{\mu}mol{\cdot}m^{-2}{\cdot}s^{-1}$ and a photoperiod of 16/8h. To find out the best kinds of nutrient solutions for growing watercress, Otsuka House 1A (OTS), Horticultural Experiment Station in Korea (HES), and Netherland's Proefstaion voor Bloemisterij en Gasgroente (PBG) were adapted with initial EC of $1.0-1.3dS{\cdot}m^{-1}$ and pH of 6.2, irradiating PPFD with fluorescent lamps (Ex-1). Either monochromatic (W10 and R10) or mixed LEDs (R5B1, R3B1, R2B1G1, and W2B1G1) were irradiated with a differing ratio of each LED's PPFD to understanding light quality on the growth and glucosinolates contents of watercress (Ex-2). Although significant difference in the shoot growth of watercress was not found among three nutrient solutions treatments, but the root fresh weight increased by 13.7% and 55.1% in PBG and OTS compared to HES, respectively. OTS increased the gluconasturtiin content by 96% and 65% compared to PBG and HES. Compared with the white light (W10), the red light (R10) showed a 101.3% increase in the shoot length of watercress. Increasing blue light portion positively affected plant growth. The content of total glucosinolates in watercress was increased by 144.5% and 70% per unit dry weight in R3B1 treatment compared with R2B1G1 and W10 treatments, respectively. The growth and total glucosinolates contents of the watercress were highest under R3B1 among six light qualities.

A Epidemiological Study on the Oral Health of 5 years Children in Seongnam City (성남시 5세 어린이의 구강건강실태 조사)

  • Han, Ji-Hyoung;Lee, Young-Soo;Ahn, Yong-Soon;Kim, Mi-Jeong;Hu, Sung-Yoon;Shin, Myung-Mi
    • Journal of dental hygiene science
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    • v.5 no.2
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    • pp.89-95
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    • 2005
  • Dental caries is the most prevalent dental issue of childhood. So it is important to control caries form 5 years children and above all, the study of oral health status have been preceding for preventive dental caries. The purpose of this study was to assess the oral health status of 5 years children in seongnam city. The study population consisted of 1035 kindergraten children which had been selected stratified random sampling. The survey is based on WHO, 2000 oral health assessment, which has been modified. From data dt index, ft index, dft index, dt rate, ft rate, percentage of active caries, percentage of pit and fissure sealant, and so on. The findings were as follows: (1) In 5 years children, the experience of dental caries was 73.0% and the percentage with active caries was 49.4%. Dmf index was 4.13 and this observation shows a statistical singnificance. (2) Average number of 5 years children the experience of dental caries surface index was 3.11 and dfts index was 8.91. (3) The experience of dental caries fo the frist molar was 1.9% and the percentage with active caries was 1.1%. Otherwise the percentage of pit and fissure sealant of the first molar was 6.7%. It is show the low percentage for preventive dental caries. (4) Shows percentage of teeth needing treatment for one surface and above two surface was each 27.3%, 34.0%. And percentage of children required single crown and pulp treatment & single crown and tooth extraction was each 3.8%, 4.7%, 3.3%. (5) Soojung-gu and jungwon-gu were having poor oral hygiene as compared to bundang-gu. So it is necessary to establish community oral health program effectively. And for preventive dental caries and early diagnosis and early treatment consider with community characteristic.

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Correlation of Caries Experience and Activity between Mothers and Their Children Using a Colorimetric Test (비색법을 이용한 모자간 우식 경험 및 활성의 상관성)

  • Jang, So-young;Lee, Koeun;Song, Je Seon;Kim, Seong-Oh;Lee, Jaeho;Choi, Hyung-Jun
    • Journal of the korean academy of Pediatric Dentistry
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    • v.45 no.2
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    • pp.162-169
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    • 2018
  • The purpose of this study was to compare the validity of $Cariview^{(R)}$, a new colorimetric caries activity test, with $CRT^{(R)}$ bacteria, a conventional bacterial culture method. In addition, this study assesses the correlation between the dental caries experience and activity between mothers and their children. 34 pairs of mothers and their children under the age of 6 years participated in this study with informed consent. After filling out a questionnaire and oral examination, the two caries activity tests above were performed on each subject. In the results, $Cariview^{(R)}$ scores were statistically significant with children's caries experience (r = 0.598, p < 0.01) and showed higher correlation than $CRT^{(R)}$ bacteria scores. $Cariview^{(R)}$ scores showed statistically significant correlation with the number of decayed teeth in both mothers and children (p < 0.05). In both $Cariview^{(R)}$ and $CRT^{(R)}$ bacteria tests, there was no statistically significant correlation between caries experience and caries activity (p > 0.05). $Cariview^{(R)}$ colorimetric test will be clinically useful for predicting future caries risk and establishing a preventative strategy in pediatric dentistry.

Association between Body Mass Index and Dental Caries : Based on the Korea National Health and Nutrition Examination Survey 2013 - 2015 (체질량지수와 치아우식증의 상관관계 : 한국 국민건강영양조사 자료(2013 - 2015) 활용)

  • Jang, Jihye;Lee, Miso;Kim, Jaegon;Yang, Yeonmi;Lee, Daewoo
    • Journal of the korean academy of Pediatric Dentistry
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    • v.46 no.3
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    • pp.283-292
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    • 2019
  • The purpose of this study was to evaluate the relationship between Body Mass Index (BMI) and dental caries by considering related factors in Korean children and adolescents. A total of 2,874 children, aged from 2 to 18, who participated in the Korea National Health and Nutrition Examination Survey 2013 - 2015 were included. BMI ($kg/m^2$) was calculated, and participants were categorized into 4 groups using age and gender specific criteria. Decayed and filled teeth index were obtained. There were statistically significant differences in DMFT index between overweight group and other groups (p < 0.01). Underweight group showed the highest mean DMFT index compared to other groups. These findings suggest that children in obesity and underweight group tend to have more caries than normal group in this study.

Theoretical Study of Acetic Acid-Sulfur Dioxide Complexes (Acetic Acid-Sulfur Dioxide 복합체에 대한 이론 연구)

  • Lee, Sang-Myeong;Sung, Eun-Mo
    • 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.

Color Tuning of a Mn4+ Doped Phosphor : Sr1-xBaxGe4O9:MnMn4+0.005 (0.00 ≤ x ≤ 1.00) (Mn4+ 도핑된 형광체, Sr1-xBaxGe4O9:MnMn4+0.005 (0.00 ≤ x ≤ 1.00)의 Color Tuning)

  • Park, Woon Bae
    • Journal of the Korean Chemical Society
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    • v.61 no.4
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    • pp.163-167
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    • 2017
  • Along with the progress of white LED technology, red phosphors have become increasingly important in industry and academia, and a more specific demand has steadily increased in the market. Red phosphors are used in high efficiency and high rendering LED lightings. However, using red phosphors with $Eu^{2+}$ activators caused color rewarming and reduced emission intensity in white LED chips due to strong reabsorption in the green or yellow wavelength range caused by the 4f-5d transition. $Mn^{4+}$ doped phosphors which have no such drawbacks and which can further improve the color rendering index (CRI) are now of great interest. However, $Mn^{4+}$-doped phosphors have a disadvantage in that the emission wavelength is determined depending on the host due to the $^2E_g{\rightarrow}^4A_2$ transition. In this study, the $SrO-BaO-GeO_2$ solid-solution was selected, and $Sr_{1-x}B_axGe_4O_9:Mn^{4+}{_{0.005}}$ ($0{\leq}x{\leq}1$) phosphors were synthesized and characterized. This led to a versatile color tuning in LED technology.

An Electrochemical Evaluation on the Corrosion Property of Metallizing Film (용사 도막의 내식성에 관한 전기화학적 평가)

  • Moon, Kyung-Man;Shin, Joong-Ha;Lee, Myung-Hoon;Lee, Sung-Yul;Kim, Yun-Hae
    • Journal of Advanced Marine Engineering and Technology
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    • v.34 no.5
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    • pp.670-677
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    • 2010
  • There are many surface protection methods for numerous steel structures being used under severely corrosive environment, one of them, metallizing(thermal spray) is a available protection method which is comparatively and recently developed for surrface protection of various steel structures. However coating film obtained by spraying is to be needed increasingly more good corrosion resistance due to accelerating of environmental contamination. In this study, coating films(DFT:$200{\mu}m$) are performed with arc spray by wire metal and their types of films are pure zinc, pure aluminum, alloy film(Al:Zn=85:15) and alloy film(Al:Zn=95:5). And corrosion resistance of their films was investigated with electrochemical methods in seawater solution. Pure aluminum film showed a relatively somewhat good corrosion resistance compared to among those of other films and alloy films also showed a good corrosion resistance compared to pure zinc film. Especially it was observed that pure aluminum film showed a comparatively good corrosion resistance than that of alloy film named as galvarium spray(Al:Zn=85:15) in seawater solution. Morphology of corroded surface of pure zinc film appeared the pattern like intergranlar corrosion, however films of pure aluminum and alloy metal showed a general corrosion pattern.

Synthesis, Crystal Structure and Theoretical Calculation of a Novel Nickel(II) Complex with Dibromotyrosine and 1,10-Phenanthroline

  • Huang, Guimei;Zhang, Xia;Fan, Yuhua;Bi, Caifeng;Yan, Xingchen;Zhang, Zhongyu;Zhang, Nan
    • Bulletin of the Korean Chemical Society
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    • v.34 no.10
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    • pp.2889-2894
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    • 2013
  • A new complex [$Ni(phen)(C_9H_8Br_2NO_3)_2{\cdot}2CH_3OH{\cdot}2H_2O$] [phen: 1,10-phenanthroline $C_9H_8Br_2NO_3$: 3,5-dibromo-L-tyrosine] was synthesized and characterized by IR, elemental analysis and single crystal X-ray diffraction. X-ray crystallography shows that Ni(II) ion is six-coordinated. The Ni(II) ion coordinates with four nitrogen atoms and two oxygen atoms from three ligands, forming a mononuclear Ni(II) complex. The crystal crystallizes in the Orthorhombic system, space group $P2_12_12$ with a = 12.9546 ${\AA}$, b = 14.9822 ${\AA}$, c = 9.9705 ${\AA}$, V = 1935.2 ${\AA}$, Z = 1, F(000) = 1008, S = 0.969, ${\rho}_{calcd}=1.742g{\cdot}cm^{-3}$, ${\mu}=4.688mm^{-1}$, $R_1$ = 0.0529 and $wR_2$ = 0.0738 for 3424 observed reflections (I > $2{\sigma}(I)$). Theoretical study of the title complex was carried out by density functional theory (DFT) method and the B3LYP method employing the $6-3l+G^*$ basis set. The energy gap between HOMO and LUMO indicates that this complex is prone to interact with DNA. CCDC: 908041.

mPW1PW91 Calculated Conformational Study of Calix[n]arene (n = 4,5,6): Hydrogen Bond (캘릭스[n]아렌(n = 4,5,6)의 이형체들의 상대적인 안정성과 수소결합에 대한 양자역학적 계산연구)

  • Kim, Kwang-Ho;Choe, Jong-In
    • Journal of the Korean Chemical Society
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    • v.53 no.6
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    • pp.640-652
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    • 2009
  • We have performed mPW1PW91 calculations to investigate the conformational characteristics and hydrogen bonds of p-tert-butylcalix[4]arene (1), p-tert-butylcalix[5]arene (2), calix[6]arene (3) and p-tertbutylcalix[6]arene (4). The structures of the different conformers of 1-3 were optimized by using mPW1PW91/6-31+G(d,p) method. The relative stability of the four conformers of 1 is in the following order: cone (most stable) > partial-cone > 1,2-alternate > 1,3-alternate. The relative stability of the conformers of 2 is in the following order: cone (most stable) > 1,2-alternate > partial-cone > 1,3-alternate. The relative stability of the various conformers of 3 is in the following order: cone (pinched: most stable) > partial-cone > cone (winged) - 1,2-alternate - 1,2,3-alternate > 1,4-alternate > 1,3-alternate > 1,3,5-alternate. The structures of the various conformers of 4 were optimized by using the mPW1PW91/6-31G(d,p) method followed by single point calculation of mPW1PW91/6-31+G(d,p). The relative stability of the conformers of 4 is in the following order: cone (pinched) > 1,2-alternate > cone (winged) > 1,4-alternate - partial-cone > 1,2,3-alternate > 1,3,5-alternate > 1,3-alternate. The primary factor affecting the relative stabilities of the various conformers of the 1-4 are the number and strength of the intramolecular hydrogen bonds. The hydrogen-bond distances are discussed based on two different calculation methods (B3LYP and mPW1PW91).