• Title/Summary/Keyword: DFT methods

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Selective Encryption Algorithm Using Hybrid Transform for GIS Vector Map

  • Van, Bang Nguyen;Lee, Suk-Hwan;Kwon, Ki-Ryong
    • Journal of Information Processing Systems
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    • v.13 no.1
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    • pp.68-82
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    • 2017
  • Nowadays, geographic information system (GIS) is developed and implemented in many areas. A huge volume of vector map data has been accessed unlawfully by hackers, pirates, or unauthorized users. For this reason, we need the methods that help to protect GIS data for storage, multimedia applications, and transmission. In our paper, a selective encryption method is presented based on vertex randomization and hybrid transform in the GIS vector map. In the proposed algorithm, polylines and polygons are focused as the targets for encryption. Objects are classified in each layer, and all coordinates of the significant objects are encrypted by the key sets generated by using chaotic map before changing them in DWT, DFT domain. Experimental results verify the high efficiency visualization by low complexity, high security performance by random processes.

Computational Study of Medium-Sized Cumulenones, $H_2C_nO$ (n=3-7)

  • 박경태;이성열;이용식
    • Bulletin of the Korean Chemical Society
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    • v.20 no.7
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    • pp.809-814
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    • 1999
  • Computations are reported for the very floppy cumulenones H2CnO (n = 3-7). The structures, harmonic frequencies and dipole moments are computed using the DFT and MP2 methods. H2C6O and H2C7O are treated for the first time. The carbon skeletons in ground states of these molecules with smaller number of carbon atoms are found to be bent, but very floppy. Those of the cumulenones with higher number of carbon atoms are predicted to be nearly linear. All the molecules are predicted to be of Cs symmetry by the present results. Good agreement with the available experimental observations is obtained.

Electroactive Conjugated Polymer / Magnetic Functional Reduced Graphene Oxide for Highly Capacitive Pseudocapacitors: Electrosynthesis, Physioelectrochemical and DFT Investigation

  • Ehsani, A.;Safari, R.;Yazdanpanah, H.;Kowsari, E.;Shiri, H. Mohammad
    • Journal of Electrochemical Science and Technology
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    • v.9 no.4
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    • pp.301-307
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    • 2018
  • The current study fabricated magnetic functional reduced graphene oxide (MFRGO) by relying on ${FeCl_4}^-$ magnetic anion confined to cationic 1-methyl imidazolium. Furthermore, for improving the electrochemical performance of conductive polymer, hybrid poly ortho aminophenol (POAP)/ MFRGO films have then been fabricated by POAP electropolymerization in the presence of MFRGO nanorods as active electrodes for electrochemical supercapacitors. Surface and electrochemical analyses have been used for characterization of MFRGO and POAP/ MFRGO composite films. Different electrochemical methods including galvanostatic charge discharge experiments, cyclic voltammetry and electrochemical impedance spectroscopy have been applied to study the system performance. Prepared composite film exhibited a significantly high specific capacity, high rate capability and excellent cycling stability (capacitance retention of ~91% even after 1000 cycles). These results suggest that electrosynthesized composite films are a promising electrode material for energy storage applications in high-performance pseudocapacitors.

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

  • Shin, Joong-Ha;Moon, Kyung-Man
    • Corrosion Science and Technology
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    • v.9 no.6
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    • pp.325-330
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    • 2010
  • Many surface protection methods have been developed to apply for constructional steels used under severe corrosive environment. Thermal spray coating has been known to be an attractive technique due to its relatively high coating speed. Furthermore high corrosion resistance of coated film with thermal spray is required to expand its application. Four types of coated films(DFT:300 um) such as pure zinc, pure aluminum and two Al-Zn alloy (Al:Zn=85:15 and Al:Zn=95:5) onto the carbon steel (SS401) were prepared with arc spray, and the corrosion behavior of their samples were evaluated by electrochemical method in this study. Pure aluminum sample showed high corrosion resistance behavior exposed to sea water solution and pure zinc and alloy (Al:Zn=95:5) samples followed pure aluminum sample. The other alloy(Al:Zn=85:15) so called galvalume coated onto the carbon steel ranks the 4th corrosion resistance in this study. The results of porosity ratio of those samples by observation are well matched with the electrochemical data.

Speech Query Recognition for Tamil Language Using Wavelet and Wavelet Packets

  • Iswarya, P.;Radha, V.
    • Journal of Information Processing Systems
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    • v.13 no.5
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    • pp.1135-1148
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    • 2017
  • Speech recognition is one of the fascinating fields in the area of Computer science. Accuracy of speech recognition system may reduce due to the presence of noise present in speech signal. Therefore noise removal is an essential step in Automatic Speech Recognition (ASR) system and this paper proposes a new technique called combined thresholding for noise removal. Feature extraction is process of converting acoustic signal into most valuable set of parameters. This paper also concentrates on improving Mel Frequency Cepstral Coefficients (MFCC) features by introducing Discrete Wavelet Packet Transform (DWPT) in the place of Discrete Fourier Transformation (DFT) block to provide an efficient signal analysis. The feature vector is varied in size, for choosing the correct length of feature vector Self Organizing Map (SOM) is used. As a single classifier does not provide enough accuracy, so this research proposes an Ensemble Support Vector Machine (ESVM) classifier where the fixed length feature vector from SOM is given as input, termed as ESVM_SOM. The experimental results showed that the proposed methods provide better results than the existing methods.

A Study on Development of the Prediction Model Related to the Sound Pressure in Terms of Frequencies, Using the Pass-by and NCPX Method (Pass-by계측과 NCPX계측에 의한 주파수 별 음압 예측 모델 개발에 관한 연구)

  • Kim, Do Wan;Mun, Sungho;An, Deok Soon;Son, Hyeon Jang
    • International Journal of Highway Engineering
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    • v.15 no.6
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    • pp.79-91
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    • 2013
  • PURPOSES : The methods of measuring the sound from the noise source are Pass-by method and NCPX (Noble Close Proximity) method. These measuring methods were used to determine the linkage of TAPL (Total Acoustic Pressure Level) and SPL (Sound Pressure Level) in terms of frequencies. METHODS : The frequency analysis methods are DFT (Discrete Fourier Transform) and FFT (Fast Fourier Transform), CPB (Constant Percentage Bandwidth). The CPB analysis was used in this study, based on the 1/3 octave band option configured for the frequency analysis. Furthermore, the regression analysis was used at the condition related to the sound attenuation effect. The MPE (Mean Percentage Error) and RMSE (Root Mean Squared Error) were utilized for calculating the error. RESULTS : From the results of the CPB frequency analysis, the predicted SPL along the frequency has 99.1% maximum precision with the measured SPL, resulting in roughly 1 dB(A) error. The TAPL results have precision by 99.37% with the measured TAPL. The predicted TAPL results at this study by using the SPL prediction model along the frequency have the maximum precision of 98.37% with the vehicle velocity. CONCLUSIONS : The Predicted SPL model along the frequency and the TAPL result by using the predicted SPL model have a high level of accuracy through this study. But the vehicle velocity-TAPL prediction model from the previous study by using the log regression analysis cannot be consistent with the TAPL result by using the predicted SPL model.

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.

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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Molecular Dynamics Simulation and Density Functional Theory Investigation for Thiacalix[4]biscrown and its Complexes with Alkali-Metal Cations

  • Hong, Joo-Yeon;Lee, Che-Wook;Ham, Si-Hyun
    • Bulletin of the Korean Chemical Society
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    • v.31 no.2
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    • pp.453-456
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    • 2010
  • The structural and energetic preferences of thiacalix[4]biscrown-5 with and without alkali metal ions ($Na^+$, $K^+$, $Rb^+$, and $Cs^+$) have been theoretically investigated for the first time using molecular dynamic (MD) simulations and density functional theory (MPWB1K/6-31G(d)//B3LYP/6-31G(d)) methods. The formation of the metal ion complex by the host is mainly driven by the electrostatic attraction between crown-5 oxygens and a cation together with the minor contribution of the cation-$\pi$ interaction between two facing phenyl rings around the cation. The computed binding energies and the atomic charge distribution analysis for the metal binding complexes indicate the selectivity toward a potassium ion. The theoretical results herein explain the experimentally observed extractability order by this host towards various alkali metal ions. The physical nature and the driving forces for cation recognition by this host are discussed in detail.

Remineralization effect according to application cycle of fluoride varnish: QLF-D analysis (불소바니쉬 도포주기에 따른 재광화 평가: QLF-D의 활용)

  • Jeon, Eun-Young;Lee, Su-Young
    • Journal of Korean society of Dental Hygiene
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    • v.16 no.4
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    • pp.525-530
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    • 2016
  • Objectives: The purpose of the study is to investigate remineralization effect according to application cycle of fluoride varnish in preschool children. Methods: The study subjects were fifty six children (92 teeth) having one or more early dental caries lesion. Fluoride varnish was applied to the primary area of maxillary and anterior mandibular teeth with the interval of one month, three months, and six months. Results: Dft index was 3.54 in male and 3.44 in female. The fluorescence loss(${\Delta}F$) value due to early caries lesions showed a significant difference in experiment groups I and II after the application of fluoride varnish, but there was no significant difference in experiment group III. After fluoride varnish application, there was a significant change in experimental group I and III. The maximum fluorescence loss(${\Delta}Fmax$) from early caries lesions showed a significant difference after application of the fluoride varnish in all three experiment groups of I, II, and III(p<0.001). Conclusions: Fluoride varnish should be recommended and applied to the children of high risk caries group in every three months.