• Title/Summary/Keyword: DFT study

Search Result 379, Processing Time 0.03 seconds

AN EPIDEMIOLOGIC STUDY OF ORAL STATUS OF HANDICAPPED PERSONS (심신 장애자의 구강상태에 관한 역학조사)

  • Kim, Seon-Mi;Yang, Kyu-Ho
    • Journal of the korean academy of Pediatric Dentistry
    • /
    • v.25 no.2
    • /
    • pp.441-449
    • /
    • 1998
  • For the purpose of knowing oral status of handicapped persons and surveying correlative factors, authors interviewed and inspected 259 persons (cerebral palsy 143, mental retardation 101, Down's syndrome 15) from six year to thirty years old in Kwangju. The results were as follows. 1. The dmf rate and dft index of handicapped persons according to age were lower than that of report of normal persons. 2. The DMF rate and DMFT index of handicapped persons increased with age and were similar to or lower than that of report of normal persons by the age of twenty, but were higher after that age. There was no significant difference between handicaps in DMFT rate. 3. Percentage of toothbrushing by himself or herself was 74% in mental retardation, 69% in Down's syndrome, and 48% in cerebral palsy and the frequency of toothbrushing per day of mental retardation, Down's syndrome was higher than that of cerebral palsy. The frequency of toothbrushing per day increased with age. The number of toothbrushing of handicapped persons was slightly higher than that of report of normal persons. 4. Prevalence of gingivitis was 62% in cerebral palsy, 48% in Down's syndrome and 60% in mental retardation. Prevalence of gingivitis increased with age, and was higher than that of report of normal persons. 5. Percentage of tooth anomaly was 15% in Down's syndrome, 8.5% in mental retardation and 4.9% in cerebral palsy. In this study, dental caries of handicapped persons was similar to or lower than that of normal persons and increased with age. The prevalence of gingivitis was much higher in handicapped persons. Subject or frequency of toothbrushing had no influence on the dental caries and gingivitis, education of oral health and system are needed.

  • PDF

Theoretical study for the molecular structures and spectroscopic properties of various boron hydrides (BnHn, BnHn+1, BnHn+2, n = 3-6) (수소화붕소[BnHn, BnHn+1, BnHn+2 (n = 3-6)]의 분자구조 및 분광학적 성질에 대한 이론 연구)

  • Kim, Si-Jo;Song, Mi-Sun;Kim, Seung-Joon
    • Journal of the Korean Chemical Society
    • /
    • v.54 no.4
    • /
    • pp.387-394
    • /
    • 2010
  • The theoretical calculations for $B_nH_n$, $B_nH_{n+1}$, $B_nH_{n+2}$ (n = 3-6) have been considered at the B3LYP level of theory with the 6-311G$^*$ basis set. The optimized geometries, harmonic vibrational frequencies, and binding energies are evaluated to elucidate the thermodynamic stability and spectroscopic properties. The harmonic vibrational frequencies for the molecules considered in this study show all real numbers implying true minima and the binding energies are corrected using zero-point vibrational energies (ZPVE). The binding energies and average energies due to increasing of BH monomer are predicted.

Study on Thermodynamics of Three Kinds of Benzindocarbocyanine Dyes in Aqueous Methanol Solution

  • Huang, Wei;Wang, Lan-Ying;Fu, Yi-Le;Liu, Ji-Quan;Tao, You-Ni;Fan, Fang-Li;Zhai, Gao-Hong;Wen, Zhen-Yi
    • Bulletin of the Korean Chemical Society
    • /
    • v.30 no.3
    • /
    • pp.556-560
    • /
    • 2009
  • Aggregation behavior of three kinds of benzindocarbocyanine dyes in aqueous methanol solution was studied by UV-Vis absorption spectrum. The results indicated that the three dyes all existed monomer-dimer equilibrium in aqueous methanol solution (concentration range $10^{−5}\;to\;10^{−6}$ M) at 25.0$\sim$41.0 ${^{\circ}C}$ for Dye 1, 28.0$\sim$49.0 ${^{\circ}C}$ for Dye 2 and 26.0$\sim$47.0 ${^{\circ}C}$ for Dye 3. The fundamental property of the three dyes as the dimeric association constant KD, the dimeric free energy ${\Delta$}G_D, the dimeric entropy ${\Delta$}S_D, and the dimeric enthalpy ${\Delta$}H_D were determined. The ${\Delta$}H_D of three dyes: Dye 1, Dye 2 and Dye 3 was -42.5, -15.1 and -18.9 kJ/mol, respectively. The experimental observations were the subject of a theoretical study including the ground-state geometries which were fully optimized using DFT at B3LYP/6-31G level. The effect of dye molecule structure on ${\Delta$}H_D was discussed by theoretical calculations.

Magnetism during adsorption of oxygen in Pt segregated $Pt_3Ni$ (111): Density Functional Study

  • Kumar, Sharma Bharat;Kwon, O-Ryong;Odkhuu, Dorj;Hong, Soon-Cheol
    • Proceedings of the Korean Magnestics Society Conference
    • /
    • 2011.12a
    • /
    • pp.14-14
    • /
    • 2011
  • Limited understanding of the surface properties of $Pt_3Ni$ for the oxygen reduction reaction (ORR) in polymer electrolyte membrane fuel cell (PEMFC) has motivated the study of magnetic properties and electronic structures of Pt segregated $Pt_3Ni$ (111) surface during adsorption of oxygen molecule on it. The first principle method based on density functional theory (DFT) is carried out. Nonmagnetic Pt has induced magnetic moment due to strong hybridization between Ni 3d and Pt 5d. It is found that an oxygen molecule prefers bridge site with Pt rich subsurface environment for adsorption on the surface of Pt segregated $Pt_3Ni$ (111). It is seen that there is very small charge transfer from $O_2$ to Pt. The curve of energy versus magnetic moment of the oxygen explains the magnetic moments in transition states. We found the dissociation barrier of 1.07eV significantly higher than dissociation barrier 0.77eV on Pt (111) suggesting that the dissociation is more difficult on Pt segregated $Pt_3Ni$ (111) surface. The spin polarized densities of states are presented in order to understand electronic structures of Pt and $O_2$ during the adsorption in detail.

  • PDF

A Study on Oral Health Awareness, Oral Health Behavior and Dental Caries among low Socio-Economic Status Children: the cases of local children's center in Incheon (저소득층 아동의 구강보건인식과 행위 및 치아우식실태 조사 (인천광역시 지역아동센터를 중심으로))

  • Han, Su-Jin;Hwang, Yoon-Sook;Yoo, Jung-Sook;Kim, Yoon-Sin
    • Journal of dental hygiene science
    • /
    • v.8 no.3
    • /
    • pp.147-153
    • /
    • 2008
  • The purpose of this study was to attempt to lay the foundation for the development of oral health programs geared toward promoting the oral health of low socioeconomic class children. The subjects in this study were 257 school children who used local children's centers. The findings of the study were as follows: 1. The children mean scored 5.74 on oral health knowledge. 2. In terms of oral health awareness, 47.1% viewed the right toothbrushing as the best way to stay away from dental caries. 3. 45% of the subjects reported toothbrushing at least three times daily. 21.4% visited dental institutions three or more times in the past year. 33.1% had never undergone application of fluoride. 30.4% had never received oral health education. 4. The mean level of caries was 4.61 dft index in 1-2th grade, 3.27 DMFT index in 5-6th grade, 1.47 DMFT index in the 3-4th grad and 1.19 DMFT index in the 1-2th grade. 5. The mean level of Patient Hygiene Performance (PHP index) was 3.59, and there was no significant association was pound between PHP index and grade. 6. Oral health behavior wasn't affected by their oral health awareness, and knowledge.

  • PDF

DFT Study for Substitution Patterns of C20H18X2 Regioisomers (X = F, Cl, Br, or OH)

  • Hwang, Yong-Gyoo;Lee, Seol;Lee, Kee-H.
    • Bulletin of the Korean Chemical Society
    • /
    • v.33 no.2
    • /
    • pp.641-646
    • /
    • 2012
  • We used the hybrid density-functional (B3LYP/6-31G(d,p)) method to analyze the substitution patterns of $C_{20}H_{18}X_2$ derivatives (X = F, Cl, Br, or OH) obtained as disubstituted $C_{20}H_{20}$ cages. Our results suggest that the cis-1 regioisomers (1,2-dihalo derivatives) are less stable than the trans-1 regioisomers (1,20-dihalo derivatives), whereas in the case of the dihydroxy derivatives, the cis-1 regioisomer is more stable than the trans-1 regioisomer. This implies that in the dihalo-induced strain cages of $C_{20}H_{18}X_2$, the strain effect would affect the relative energies, while in the dihydroxide, the hydrogen bonds have a stronger effect on the relative energies in cis-1 regioisomer than the strain effect do. Thus this supports the experimental result in which the bisvicinal tetrol was of particular preparative-synthetic interest as a substitute for the lacking bisvicinal tetrabromide. Further, the topologies of the HOMO and LUMO characteristics of all $C_{20}H_{18}Cl_2$ and $C_{20}H_{18}Br_2$ regioisomers with the same symmetry are same, but they are different from those of $C_{20}H_{18}F_2$ and $C_{20}H_{18}(OH)_2$. This indicates that the five regioisomers of each $C_{20}H_{20}$ disubstituted derivative will have an entirely different set of characteristic chemical reactions.

Chemical Bonding and Surface Electronic Structures of Pt3Co (111), Pt3Ni (111) Single Crystals

  • Kim, Yong-Su;Jeon, Sang-Ho;Bostwick, Aaron;Rotenberg, Eli;Ross, Philip N.;Stamenkovic, Vojislav R.;Markovic, Nenad M.;Noh, Tae-Won;Han, Seung-Wu;Mun, Bong-Jin Simon
    • Proceedings of the Korean Vacuum Society Conference
    • /
    • 2012.08a
    • /
    • pp.139-139
    • /
    • 2012
  • With angle resolved photoemission spectroscopy (ARPES), the surface electronic band structures of Pt3Co (111) and Pt3Ni (111) single crystals are investigated, which allow to study the bonding interaction between chemically absorbed atomic oxygen and its surfaces. The d-band electrons of subsurface TM are separated from the direct chemical bonding with atomic oxygen. That is, the TM does not contribute to direct chemical bonding with oxygen. From the density functional theory (DFT) calculations, it is identified that the main origin of improved oxygen absorption property, i.e. softening of Pt-O bonding, is due to the suppression of Pt surface-states which is generated from change of interlayer potential, i.e. charge polarization, between Pt-top and TM-subsurface. Our results point out the critical roles of subsurface TM in modifying surface electronic structures, which in turn can be utilized to tune surface chemical properties.

  • PDF

Effects of a School - Based Oral Health Care Program on the Prevalence of Dental Caries in Primary School Children (학교구강보건사업이 초등학교 아동들의 유치 및 영구치 우식실태에 미치는 영향)

  • Choi, Soon-Lye;Ryu, Young-Ah;Cho, Min-Jeong;Song, Keun-Bae
    • Journal of the Korean Society of School Health
    • /
    • v.17 no.2
    • /
    • pp.11-22
    • /
    • 2004
  • Purpose: The aim of this study was to evaluate the effects of oral health care programs in 3 school-based oral health care center among primary schoolchildren. Methods: School-based oral health care programs included fluoride mouth rinsing, pit and fissure sealing for permanent premolars and molars, fluoride gel application and chewing of xylitol candy. All of the programs were carried out by one dental hygienist among 'D' primary schoolchildren in Daegu city under the supervision of a dentist. Baseline dental examinations were completed and preventive care was implemented for 544 children during one year. All of the children visited a school-based oral health care center every three months for a regular check-up. The final oral examination was conducted from March 15 to April 1, 2004. The data analysis data was made on the basis of SAS 8.01. Mean differences between 2003 and 2004 data were compared by paired t-test. Corresponding p-values were considered significant at values less than 0.05. Results: The DMF rate and DFT index were reduced to 8.0% and 8.4% during one year respectively, but there were no statistically significant differences. The DMF rate was significantly reduced (16.3%) after a one year program of school-based oral health care practice. The DMFT(Decay Missing Filling Tooth) index was also reduced compared to 2003 throughout the entire grade. Conclusion: School-based oral health care programs can reduce the prevalence of dental caries prevalence among schoolchildren during one year. This program also improved the oral health capacity of schoolchildren. It is recommend that the school-based oral health care program should be extended to every primary school in Korea.

First-principle study: Optical phonon mode and Born effective charge of strained Sr$TiO_3$ and $BaTiO_3$ lattices (제일원리적 계산에 의한 격자 변형된 Sr$TiO_3$$BaTiO_3$ 격자의 optical phonon mod와 Born effective charge의 특성)

  • 김이준;정동근;김주호;이재찬
    • Proceedings of the Materials Research Society of Korea Conference
    • /
    • 2003.11a
    • /
    • pp.55-55
    • /
    • 2003
  • Ferroelectric 물질은 고유전성, 자발분극과 전기장에 따른 유전상수의 변화 등의 특성을 가지고 있으므로 많은 연구가 진행중이다. 이러한 ferroelectric 물질의 유전 특성에 미치는 요소로는 물질의 조성비, 박막의 스트레스, 결정성 등이 있다. 특히 스트레스에 대한 연구가 활발히 진행중이다. 본 연구에서 산화물 인공격자를 이용하여 단일박막에서 얻을 수 없는 격자변형도를 얻어 격자 변형이 박막의 유전특성에 미치는 영향을 연구하였다. BaTiO$_3$ (BTO)/SrTiO$_3$ (STO) 산화물 인공격자를 Pulsed laser deposition (PLD)법으로 (La,Sr)CoO$_3$ 전극이 코팅된 MGO (100) 단결정 기판위에 증착시켰다. 적층 주기에 변화를 주어 BTO와 STO 각각 1.01~1.095와 0.925 ~ 1.003의 단일 막에서는 얻을 수 없는 격자 변형도를 얻었다. 이 실험적 데이터를 기초로 하여 density functional theory (DFT)라고 불리는 범함수밀도론를 기초한 제일원리적 계산 방법을 통하여 격자 변형된 SrTiO$_3$의 구조적, 전기적 특성을 계산하였다. SrTiO$_3$와 BaTiO$_3$ 격자의 안정성을 분석하기 위하여 Vienna Ab-intio Simulation Package (VASP) code가 사용되었다. SrTiO$_3$와 BaTiO$_3$ 산화물 격자의 안정성 분석 후, frozen-phonon 계산 방법을 사용하여 zone-centered optical phonon mode가 계산되었으며, mode effective charge는 Berry-phase polarization 으로부터 얻어졌다. SrTiO$_3$ 격자가 격자변형이 일어나지 않은 상태로부터 c/a= 0.985로 격자 변형 이 일어남에 따라 optical phonon mode는 점차 hardening되었다. BaTiO$_3$ 격자의 경우 SrTiO$_3$ 격자와는 달리 격자 변형이 1.01~1.023으로 진행됨에 따라 optical phonon mode의 증가를 가져왔으나 Born effective charge의 증가하였으며, 더 이상 격자 변형이 진행됨에 따라 optical phonon mode의 감소를 가져왔으나 Born effective charge의 증가 유전상수는 증가했다. 격자 변형이 SrTiO$_3$ 와 BaTiO$_3$ 산화물 격자의 optical phonon mode와 Born effective charge에 크게 영향을 미쳤다.

  • PDF

Effect of Surfactant Addition in Nutrient Solution on Mineral Nutrient Uptake and Growth of Lettuce in DFT Culture (계면 활성제 처리가 수경재배 상추의 무기이온 흡수 및 생육에 미치는 영향)

  • Choi Ki Young;Yang Eun Young;Moon Byung-Woo;Seo Tae Cheol
    • Journal of Bio-Environment Control
    • /
    • v.13 no.4
    • /
    • pp.240-244
    • /
    • 2004
  • This study was conducted to evaluate the effect of different surfactants on the fertilizer reduction and increase of the mineral nutrients uptake of lettuce (Latuca sativa L. 'Hanbatchungchima') in deep flow technique culture. The measured items from lettuce leaves expanded fully were growth, photosynthetic and transpiration rate, and mineral nutrient content K, Ca and Mg, respectively. The highest growth were observed at $0.3mg{\cdot}L^{-1}$ polyvinyl alcohol (PV4-95) treatment, including lettuce grown in the half strength of nutrient solution. The highest photosynthetic rate, transpiration rate and mineral nutrient content were observed at $0.3mg{\cdot}L^{-1}$ calcium lignosulfate (CLS) treatment. Therefore, high-quality leaf lettuce production could be achieved by apply proper surfactants PVA-95 and CLS, which can cut down the total amount of fertilizer and increase uptake of mineral nutrients.