• Title/Summary/Keyword: DFT study

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Effect of Cultural System and Sonic Strength of Nutrient Solution on the Growth of Dendrobium (Dendrobium phalaenopsis ) Seedlings (양액재배 시스템 및 양액농도가 덴파레(Dendrobium phalaenopsis) 유묘의 생장에 미치는 영향)

  • 정순주;이범선;안규빈
    • Journal of Bio-Environment Control
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    • v.6 no.4
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    • pp.284-291
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    • 1997
  • This study was conducted to evaluate the optimum hydroponic system and nutrient solution for shortening the early growth period and quality improvement of dendrobium ( Dendrobium Phalaenopsis) seedlings. Dendrobium seedlings with 3 to 4 leaves were transplanted in the deep flow technique(DFT) system, aeroponic system, and ebb and flow system with different concentration of balanced nutrient solutions recommended by the Japanese Horticultural Experiment Station. Growth characteristics of shoot and root were recorded and evaulated among treatments. For autumn cultivation, plant height was the longest at the DFT system with quarter concentration of nutrient solution, where aeroponic system with half concentration of nutrient solution. Aeroponic system stimulated the root growth but fresh weight was observed in the plots of DFT system. For spring cultivation, pH values increased up 7.5 at the DFT and aeroponic system, where EC values did not fluctuate regardless of cultural system. Ebb and flow system showed the best result in the growth of plant followed by BFT system and aeroponic system. Higher concentration of nutrient solution within this range of treatment was recommended for the growth promotion of leaf length and width in DFT system. In conclusion, growth responses differed depending on the cultural system, concentrations of nutrient solutions and duration of cltivation.

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Association between Parenting Styles and Dental Caries in Preschool Children (미취학아동에서의 부모의 양육방식과 치아 우식 간의 상관 관계)

  • Lee, Miso;Tak, Minkyung;Kim, Jaegon;Yang, Yeonmi;Lee, Daewoo
    • Journal of the korean academy of Pediatric Dentistry
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    • v.47 no.1
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    • pp.78-86
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    • 2020
  • This study aimed to evaluate the relationship between parenting styles and childhood dental caries using a sample of 3 to 6 years old children in Korea. The subjects were 158 children aged 3 to 6 years old and their parents in Korea. The parenting styles were divided into three groups (authoritative, authoritarian, and permissive) using a translated version of the Parenting Styles and Dimensions Questionnaire (PSDQ). Among the 353 parents/child dyads, 158 questionnaires were returned. Authoritative parenting style was the majority (95.6%), followed by authoritarian (3.8%), and permissive (0.6%). There were no statistically significant differences between dental caries and parenting styles. The mean of dft index in authoritative group was lower than others. In the authoritative domain, the higher the authoritative tendency, the lower the dft index. Overall, authoritative parenting styles resulted in low rates of dental caries for the children. The stronger the authoritative tendency of the parents, the lower the experience of dental caries in the children. Therefore, parenting styles were likely to affect the oral health of a child, but it seemed necessary to supplement the evaluation tool to evaluate the parenting styles.

Effect of continuing dental care program by elementary school dental clinic in Gimcheon (김천시 초등학교 구강보건실 운영을 통한 계속구강건강관리사업 효과)

  • Choi, Ok-Sun;Kim, Hye-Jin;Jang, Sun-ju
    • Journal of Korean society of Dental Hygiene
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    • v.15 no.4
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    • pp.705-711
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    • 2015
  • Objectives: The purpose of the study is to evaluate the effect of continuing dental care program by elementary school dental clinic in Gimcheon from 2008 to 2013. Methods: The subjects were experimental group of 152 students from three elementary schools having dental clinics and control group of 136 students from three elementary schools of no dental clinics. The six dentists in Gimcheon community health center carried out the regular dental checkups in the elementary schools and four dental hygienists recorded the dental examination results. After receiving WHO dental survey guideline education, the examiners used dental mirror and dental probe under the natural light. The contents of the survey included dental caries in the deciduous and permanent teeth, malocclusion, remaining ratio of sealant, treatment, and follow up. Results: DFT index by grade showed that 3.71 in experimental group and 4.56 in control group and it was remarkable in the 3rd grade. Thus. DFT index in the experimental group was lower than that of control group (p<0.05). DT index by grade was 0.63 in experimental group and 1.28 in control group marked in the 6th grade. DT index in the control group was higher than that of the experimental group (p<0,001). DFT index and DMFT Index by grade showed no significant difference between the control group and the experimental group. DFT and DMFT Index of the control group in the 3rd and 6th grade were lower score than those of experimental group. DFT and DMFT index in the third and 6th grade showed no significant difference between the control group and the experimental group. The remaining ratio of the sealant was 4.89 experimental group in the 6th grade. The remaining ratio of the sealant in the experimental group was higher than that in the control group. Conclusions: The continuing dental care program in the elementary school is very effective method in the treatment of oral disease in the elementary school children. The oral health care and prevention for the elementary school children should be implemented and carried out continuously.

Density Functional Theory Study of Competitive Reaction Pathways of Ti+ with Fluorinated Acetone in the Gas Phase

  • Hong, Ki-Ryong;Kim, Tae-Kyu
    • Journal of the Korean Chemical Society
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    • v.56 no.1
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    • pp.14-19
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    • 2012
  • We investigate the doublet and quartet potential energy surfaces associated with the gas-phase reaction between $Ti^+$ and $CF_3COCH_3$ for two plausible reaction pathways, $TiF_2^+$ and $TiO^+$ formation pathways by using the density functional theory (DFT) method. The molecular structures of intermediates and transition states involved in these reaction pathways are optimized at the DFT level by using the PBE0 functional. All transition states are identified by using the intrinsic reaction coordinate (IRC) method, and the resulting reaction coordinates describe how $Ti^+$ activates $CF_3COCH_3$ and produces $TiF_2^+$ and $TiO^+$ as products. On the basis of presented results, we propose the most favorable reaction pathway in the reaction between $Ti^+$ and $CF_3COCH_3$.

Geometric structure and electronic behavior of Rh decorating effect on zigzag CNTs (n=7-12): A DFT study

  • Cui, Hao;Zhang, Xiaoxing;Zhou, Yongjian;Zhang, Jun
    • Carbon letters
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    • v.26
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    • pp.61-65
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    • 2018
  • Comprehensive calculations of the Rh decoration effect on zigzag CNTs with n ranging from 7 to 12 were conducted in this work to understand the effect of Rh doping on geometric structures and electronic behaviors upon metallic and semiconducting CNTs. The obtained results indicated that Rh dopant not only contributes to the deformation of C-C bonds on the sidewall of CNTs, but also transforms the electron distribution of related complexes, thereby leading to a remarkable increase of the conductivity of pure CNTs given the emerged novel state within the energy gap for metallic CNTs and the narrowed energy gap for semiconducting CNTs. Our calculations will be meaningful for exploiting novel CNT-based materials with better sensitivity to electrons and higher electrical conductivity compared with pure CNTs.

A Study on Digital Fault Locator for Transmission Line (송전선로용 디지털 고장점 표정장치에 관한 연구)

  • Lee, Kyung-Min;Park, Chul-Won
    • The Transactions of the Korean Institute of Electrical Engineers P
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    • v.64 no.4
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    • pp.291-296
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    • 2015
  • Transmission line is exposed to a large area, and then faults are likely to occur than the other component of power system. When a fault occurs on a transmission line, fault locator helps fast recovery of power supply on power system. This paper deals with the design of a digital fault locator for improvement accuracy of the fault distance estimation and a fault occurrence position for transmission line. The algorithm of a fault locator uses a DC offset removal filter and DFT filter. The algorithm utilizes a fault data of GPS time synchronized. The computed fault information is transmitted to the other side substation through communication. The digital fault locator includes MPU module, ADPU module, SIU module, and a power module. The MMI firmware and software of the fault locator was implemented.

Comparative studies of density functionals in modelling hydrogen bonding energetics of acrylamide dimers

  • Lin, Yi-De;Wang, Yi-Siang;Chao, Sheng D.
    • Coupled systems mechanics
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    • v.6 no.3
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    • pp.369-376
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    • 2017
  • Intermolecular interaction energies and conformer geometries of the hydrogen bonded acrylamide dimers have been studied by using the second-order Møller-Plesset (MP2) perturbation theory and the density functional theory (DFT) with 17 density functionals. Dunning's correlation consistent basis sets (up to aug-cc-pVTZ) have been used to study the basis set effects. The DFT calculated interaction energies are compared to the reference energy data calculated by the MP2 method and the coupled cluster method at the complete basis set (CCSD(T)/CBS) limit in order to determine the relative performance of the studied density functionals. Overall, dispersion-energy-corrected density functionals outperform uncorrected ones. The ${\omega}B97XD$ density functional is particularly effective in terms of both accuracy and computational cost in estimating the reference energy values using small basis sets and is highly recommended for similar calculations for larger systems.

The Study of Adsorption Structures of 3-Methyl-5-Pyrazolone on the Ge(100) Surface

  • Lee, Myungjin;Lee, Hangil
    • Bulletin of the Korean Chemical Society
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    • v.35 no.12
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    • pp.3567-3570
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    • 2014
  • The most stable adsorption structures and energies of four tautomers of 3-methyl-5-pyrazolone (keto-1, enol-1, keto-2, and enol-2) on Ge(100) surfaces were investigated using density functional theory (DFT) calculations. The enol-1, keto-2, and enol-2 tautomers, but not the keto-1 tautomer, were found to exhibit stable adsorption structures on the Ge(100)-$2{\times}1$ surface. Of these three adsorption structures, that of enol-2 is the most stable.

Optimization of influent and effluent baffle configuration of circular secondary clarifier using CFD and PIV test (CFD와 PIV test를 통한 원형 2차침전지 유입 및 유출배플 형상 최적화)

  • Choi, Young-Gyun;Bae, Kang-Hyung
    • Journal of Korean Society of Water and Wastewater
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    • v.28 no.1
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    • pp.73-81
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    • 2014
  • One-dimensional flux theory (1DFT) is conventionally used for design of secondary clarifier of wastewater treatment plant. However, the 1DFT cannot describe turbulence, density current, shape parameters of the clarifier. In this study, we optimized the configurations of influent guide baffle and effluent baffle through the simulation using computational fluid dynamics (CFD) and its verification by particle image velocity (PIV) test. The energy dissipating inlet (EDI) without influent guide baffle ($0^{\circ}$) showed the best efficiency for minimizing downward velocity under the center well of the clarifier. The lowest velocity distribution around the effluent weir region could be obtained with the McKinney baffle (EB-2). The performances of the influent and effluent baffles were clearly verified by PIV test results.

MPV-Reduction of C=O bond with Al-substituted-dialkylalan; A Theoretical Study on Relative Reactivity of Various Carbonyl Substrates

  • Nahm, Keepyung
    • Bulletin of the Korean Chemical Society
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    • v.35 no.2
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    • pp.546-550
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    • 2014
  • Relative reactivity of various carbonyl and acid derivatives in MPV-type (Meerwein-Ponndorf-Verley) reduction with an DIBAL(F) model has been studied via DFT and MP2 methods. Free energies of initial adduct formation (-Gadd) of DIBAL(F) model and carbonyls are in the order of amide < ester < aldehyde < ketone < acid chloride; in the alan-amide adduct, the developed positive charge at carbonyl carbon is expected to be stabilized by amide resonance, but in the acid chloride adduct it is destabilized by inductive effect of chloride. However the TS barrier energies (${\Delta}G_{TS}$) for the MPV-type hydride reduction of the carbonyl adducts are in the order of aldehyde < ketone < acid chloride << ester < amide; presumably decreasing order of electrophilicity of carbonyl carbon at adducts, which is well correlated with experimental data. It is noted that the relative reactivity of carbonyl derivatives in MPV-type reduction with DIBAL(X) is not governed by the alan-adduct formation energies, but follows the order of electrophilicity of carbonyl carbon of transition states.