• Title/Summary/Keyword: DFT study

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Radiation stability and radiolysis mechanism of hydroxyurea in HNO3 solution: Alpha, beta, and gamma irradiations

  • Yilin Qin;Wei Liao;Tu Lan;Fengzhen Li;Feize Li;Jijun Yang;Jiali Liao;Yuanyou Yang;Ning Liu
    • Nuclear Engineering and Technology
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    • v.54 no.12
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    • pp.4660-4670
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    • 2022
  • Hydroxyurea (HU) is a novel salt-free reductant used potentially for the separation of U/Pu in the advanced PUREX process. In this work, the radiation stability of HU were systematically investigated in solution by examining the effects of the type of rays (α, β, and γ irradiations), the absorbed dose (10-50 kGy), and the HNO3 concentration (0-3 mol L-1). The influence degree on HU radiolysis rates followed the order of the absorbed dose > the ray type > the HNO3 concentration, but the latter two had moderate effects on HU radiolysis products where NH4+ and NO2- were found to be the most abundant ones, suggesting that the differences of α, β, and γ rays should be considered in the study of irradiation effects. The radiolysis mechanism was explored using density functional theory (DFT) calculations, and it proposed the dominant radiolysis paths of HU, indicating that the radiolysis of HU was mainly a free radical reaction among ·H, eaq-, H2O, intermediates, and the radiolytic free radical fragments of HU. The results reported here provide valuable insights into the mechanistic understanding of HU radiolysis under α, β, and γ irradiations and reliable data support for the application of HU in the reprocessing of spent fuel.

Effect of Nutrient Solution Concentration on the Growth and Mineral Uptake of Various Wrap-up Vegetables and Herbs Grown with Mixed Planting in DFT Hydroponics (담액 수경재배 시 양액농도 처리가 혼식한 쌈 채소류와 허브류의 생육과 무기양분 흡수에 미치는 영향)

  • Seo, Tae-Cheol;Rho, Mi-Young;Gang, Nam-Jun;Lee, Seong-Chan;Choi, Young-Hah;Yun, Hyung-Kweon
    • Journal of Bio-Environment Control
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    • v.16 no.4
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    • pp.395-406
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    • 2007
  • The twenty seven wrap-up vegetables (13 Compositae, 14 Brassicaceae) and seven herbs (6 Labiatae, 1 Umbelliferae) were cultivated with a deep flow technique (DFT) hydroponic beds and treated with 3 levels of nutrient solution concentrations of 1.2, 2.4, and $3.6dS{\cdot}m^{-1}$ in summer and autumn season. The pH and electrical conductivity (EC) change of nutrient solution, fresh weight, and mineral contents of plants were investigated. The pH was maintained lower in high electrical conductivity (EC) treatment and in summer than autumn. EC of nutrient solution in EC $3.6dS{\cdot}m^{-1}$ treatment increased up to $4.8dS{\cdot}m^{-1}$ during the growing period in summer season. The growth of tested plants showed high variations by plant species and nutrient solution concentrations. The coefficient variation (CV) of the shoot fresh weight of plants was higher in summer than autumn. The growth of Compostiae and herbs was better at EC $1.2dS{\cdot}m^{-1}$, and 14 Brassicaceae was better at EC $2.4dS{\cdot}m^{-1}$ in summer. In autumn, the growth was better at EC $2.4dS{\cdot}m^{-1}$ in all plants except kale 'TBC F1' and red rape 'honchaetae'. In mineral contents, total nitrogen and potassium were higher in autumn than summer. Total nitrogen, potassium, calcium, magnesium were higher in Brassicaceae than others. Iron and manganese, however, were higher in Compositae. As the results, this study suggests that mixed planting of 27 wrap-up vegetables and 7 herbs in DFT hydroponics in two seasons was possible and EC $1.2dS{\cdot}m^{-1}$ in summer and EC $2.4dS{\cdot}m^{-1}$ in autumn be recommended as for the nutrient solution concentration to produce them safely year round.

Caries Management of High-Risk Children by Caries Risk Assessment (우식위험평가에 의한 우식 고위험 유아의 치아우식 관리)

  • Koo, Seo-Yeon;Lee, Su-Young
    • Journal of dental hygiene science
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    • v.18 no.2
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    • pp.97-104
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    • 2018
  • The purpose of this study was to classify risk groups according to Caries Risk Assessment (CRA) and to investigate the effect of caries prevention program after 1 year of caries prevention intervention program in 6-year-old infants with high caries risk. The subjects were selected based on responses to CRA questionnaires. At the first visit, oral examination, Cariview, bacteria and saliva flow test were performed. The caries risk group was classified accordingly. The subjects were given fluoride application and oral health education every four months and evaluated the same as the first visit after 1 year. As a result of classifying the risk level according to CRA, more than 80% of the subjects were in the high or extreme high risk. The dft index was increased in all risk groups after the intervention. There was a significant difference between the before and after intervention (p<0.05). The Cariview score showed a slight decrease after the intervention in the moderate and high risk groups. As a result of the evaluation of bacteria test, Streptococcus mutans were decreased to ${\geq}10^5CFU/ml$ saliva after intervention in all groups. Lactobacilli were decreased after intervention in high risk and extreme high risk groups. As a result of saliva flow, there was significant difference between caries risk groups before and after intervention (p<0.05). In conclusion, regular caries management has been shown to influence caries risk factors in high-caries risk children. Also, it is necessary to find out periodical dental risk management system which is suitable for domestic situation through the related studies.

Theoretical Explanation of the Peak Splitting of Tobacco-Specific N-Nitrosamines in HPLC

  • Jiang, Juxing;Li, Liangchun;Wang, Mingfeng;Xia, Jianjun;Wang, Wenyuan;Xie, Xiaoguang
    • Bulletin of the Korean Chemical Society
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    • v.33 no.5
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    • pp.1722-1728
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    • 2012
  • During the analyzing processes of the compounds, some researchers are puzzled by the analytical signals for some TSNAs (with or without splitting peaks at various pHs and temperatures). In this work, a detailed theoretical study of structural and thermal properties of the $E/Z$ isomers of TSNAs and the corresponding protonated structures was performed using DFT methods. The calculations showed that the $E$ isomers are almost stable than $Z$ isomers, while the $Z$ isomers would be more stable when in protonation. The calculated results predicted the possibility of separation of their $E$ and $Z$ isomer forms and also showed that protonation affects the dipole moment of molecules significantly (0.1-0.5 to 0.7-2.1 Debye). The calculations agreed well with the experiments that the split-up of the HPLC signal for TSNAs into two peaks are very sensitive to the pH and temperature of the mobile-phase.

Investigation of LiO2 Adsorption on LaB1-xB'xO3(001) for Li-Air Battery Applications: A Density Functional Theory Study

  • Kwon, Hyunguk;Han, Jeong Woo
    • Journal of the Korean Ceramic Society
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    • v.53 no.3
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    • pp.306-311
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    • 2016
  • Li-air batteries have received much attention due to their superior theoretical energy density. However, their sluggish kinetics on the cathode side is considered the main barrier to high performance. The rational design of electrode catalysts with high activity is therefore an important challenge. To solve this issue, we performed density functional theory (DFT) calculations to analyze the adsorption behavior of the $LiO_2$ molecule, which is considered to be a key intermediate in both the Li-oxygen reduction reaction (ORR) and the evolution reaction (OER). Specifically, to use the activity descriptor approach, the $LiO_2$ adsorption energy, which has previously been demonstrated to be a reliable descriptor of the cathode reaction in Li-air batteries, was calculated on $LaB_{1-x}B^{\prime}_xO_3$(001) (B, B' = Mn, Fe, Co, and Ni, x = 0.0, 0.5). Our fast screening results showed that $LaMnO_3$, $LaMn_{0.5}Fe_{0.5}O_3$, or $LaFeO_3$ would be good candidate catalysts. We believe that our results will provide a way to more efficiently develop new cathode materials for Li-air batteries.

Association between diet pattern and dental caries among preschool children (미취학 아동들의 식이섭취행태와 유치우식증과의 관련성)

  • Bin, Sung-Oh;Lee, Jeong-Hee;Jeong, Seong-Hwa;Kim, Hye-Young
    • The Journal of Korean Society for School & Community Health Education
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    • v.12 no.3
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    • pp.89-99
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    • 2011
  • Objectives: The aim of this study was to assess an association between nutrient intake and prevalence risk of deciduous dental caries among preschool children. Methods: A total of 922 children aged 3 to 5 years was selected from the database of Fourth Korean National Health and Nutrition Examination Survey(KNHAINS). Data were included socio-demographic characteristics, oral health related behaviour, nutrient intake(carbohydrate, protein, fat, calcium, phosphate, iron, sodium and potassium), and oral health status(dft index). To assess the crude and adjusted associations, logistic regression analysis were applied considering a complex sampling design. Results: Children who were more consumed protein, calcium, phosphate, iron and sodium had slightly lower prevalence risk of deciduous dental caries after adjusting for socio-demographic characteristics and oral health related behaviour. Moreover, prevalence risk of the highest intake of phosphate and sodium(3rd tertiles) was significant lower than that of the lowest intake(1st tertiles). Conclusion: The nutrient intake was slightly associated with the prevalence risk of deciduous dental caries.

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Quantum-chemical Investigation of Substituted s-Tetrazine Derivatives as Energetic Materials

  • Ghule, Vikas D.;Sarangapani, Radhakrishnan;Jadhav, Pandurang. M.;Tewari, Surya. P.
    • Bulletin of the Korean Chemical Society
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    • v.33 no.2
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    • pp.564-570
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    • 2012
  • s-Tetrazine is the essential candidate of many energetic compounds due to its high nitrogen content, enthalpy of formation and thermal stability. The present study explores the design of s-tetrazine derivatives in which different $-NO_2$, $-NH_2$ and $-N_3$ substituted azoles are attached to the tetrazine ring via C-N linkage. The density functional theory (DFT) is used to predict the geometries, heats of formation (HOFs) and other energetic properties. The predicted results show that azide group plays a very important role in increasing HOF values of the s-tetrazine derivatives. The densities for designed molecules were predicted by using the crystal packing calculations. The introduction of $-NO_2$ group improves the density as compared to $-N_3$, and $-NH_2$ groups and hence the detonation performance. Bond dissociation energy analysis and insensitivity correlations revealed that amino derivatives are better candidates considering insensitivity and stability.

A STUDY ON dmf & PREDILECTION SITES OF PRESCHOOL CHILDREN IN SEOUL. (서울시(市) 미취학아동(未就學兒童)의 dmf 및 치아우식(齒牙齲蝕) 호발부위(好發部位)에 대(對)한 연구(硏究))

  • Ko, Sung-Hee
    • Journal of the korean academy of Pediatric Dentistry
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    • v.8 no.1
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    • pp.103-117
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    • 1981
  • The data about dental caries obtained from 1438 preschool children (male 797, female 641) in Seoul aged from 3 to 6 were analyzed by their sexes, ages, jaws and teeth surfaces. The results were as follows. 1. dmf rate : 92.63% 2. dmft index : 6.06 dmft rate 30.81 % dmfs index : 11.82 dmfs rate 12.02 % 3. d,m & f rate d rate: 79.45% m rate: 8.15% f rate : 12.40 % 4. dft index : 5.94 5. The order of caries susceptible tooth 1. Lower deciduous 2nd molar 2. Lower deciduous 1st molar 3. Upper deciduous 2nd molar 4. Upper deciduous lateral incisor 5. Upper deciduous cental incisor 6. Upper deciduous lateral incisor 7. Lower deciduous canine 8. Upper deciduous canine 9. Lower deciduous central incisor 10. Lower deciduous lateral incisor 6. Predilection sites of each tooth A) Deciduous central incisor ; Max. : Mesial cavity Mand. : Mesio-distal cavity B) Decidous lateral incisor ; Max. : Mesial cavity Mand. : Distal cavity=Mesial cavity C) Deciduous canine; Max. : Labial cavity Mand. : Distal cavity D) Decidous 1st molar ; Max. : Disto-occlusal cavity Mand.: Disto-occlusal cavity E) Deciduous 2nd molar ; Max. : Linguo-occlusal cavity Mand.: Occlusal cavity 7. All the values in caries criteria in 1981 were somewhat lower than in 1968, but m & f rate were increased.

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Simplified approach for symbol error rate analysis of SC-FDMA scheme over Rayleigh fading channel

  • Trivedi, Vinay Kumar;Sinha, Madhusudan Kumar;Kumar, Preetam
    • ETRI Journal
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    • v.40 no.4
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    • pp.537-545
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    • 2018
  • In this paper, we present a comprehensive analytical study of the symbol error rate (SER) of single-carrier frequency-division multiple access (SC-FDMA) with zero-forcing frequency domain equalization (ZF-FDE) over a Rayleigh fading channel. SC-FDMA is considered as a potential waveform candidate for fifth-generation (5G) radio access networks (RANs). First, the $N_C$ fold convolution of the noise distribution of an orthogonal frequency-division multiplexing (OFDM) system is computed for each value of the signal-to-noise ratio (SNR) in order to determine the noise distribution of the SC-FDMA system. $N_C$ is the number of subcarriers assigned to a user or the size of the discrete Fourier transform (DFT) precoding. Here, we present a simple alternative method of calculating the SER by simplifying the $N_C$ fold convolution using time and amplitude scaling properties. The effects of the $N_C$ fold convolution and SNR over the computation of the SER of the SC-FDMA system has been separated out. As a result, the proposed approach only requires the computation of the $N_C$ fold convolution once, and it is used for different values of SNR to calculate the SER of SC-FDMA systems.

A Study on Signal Processing Using Multiple-Valued Logic Functions (디치논리 함수를 이용한 신호처리 연구)

  • 성현경;강성수;김흥수
    • Journal of the Korean Institute of Telematics and Electronics
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    • v.27 no.12
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    • pp.1878-1888
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    • 1990
  • In this paper, the input-output interconnection method of the multi-valued signal processing circuit using perfect Shuffle technique and Kronecker product is discussed. Using this method, the design method of circuit of the multi-valued Reed-Muller expansions(MRME) to be used the multi-valued signal processing on finite field GF(p**m) is presented. The proposed input-output interconnection method is shown that the matrix transform is efficient and that the module structure is easy. The circuit design of MRME on FG(p**m) is realized following as` 1) contructing the baisc gates on GF(3) by CMOS T gate, 2) designing the basic cells to be implemented the transform and inverse transform matrix of MRME using these basic gates, 3) interconnecting these cells by the input-output interconnecting method of the multivalued signal processing circuits. Also, the circuit design of the multi-valued signal processing function on GF(3\ulcorner similar to Winograd algorithm of 3x3 array of DFT (discrete fourier transform) is realized by interconnection of Perfect Shuffle technique and Kronecker product. The presented multi-valued signal processing circuits that are simple and regular for wire routing and posses the properties of concurrency and modularity are suitable for VLSI.

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