• Journal of the Korean Chemical Society
• /
• v.58 no.2
• /
• pp.169-178
• /
• 2014

A new series of metal complexes of V(IV), Pd(II), Pt(IV), Ce(IV) and U(VI) with 3-[(3-chlorophenyl)-hydrazono]-pentane-2,4-dione (Cphpd) were synthesized and characterized by elemental analysis, molar conductivity, magnetic moment measurements, UV-vis, FT-IR and $^1H$ NMR as well as TG-DTG techniques. The data indicated that the Cphpd acts as a bidentate ligand through the hydrazono nitrogen and one keto oxygen. The kinetic parameters have been evaluated by using Coats Redfern (CR) and Horowitz-Metzeger (HM) methods. The thermodynamic data reflected the thermal stability for all complexes. The calculated bond length and the bond stretching force constant, F(U=O), values for $UO_2$ bond are $0.775{\AA}$ and $286.95Nm^{-1}$. The bond lengths, bond angles, dipole moment and the lowest energy model structure of the complexes have been determined with DFT calculations. The antimicrobial activity of the synthesized ligand and its complexes were screened.

• Analytical Science and Technology
• /
• v.28 no.5
• /
• pp.347-352
• /
• 2015

Chemical properties such as heat of formation and density of methylnitroimidazole derivatives were predicted and analyzed by using density functional theory (DFT). Successive addition of energetic nitro groups into an imidazole ring increases both the heat of formation and the density. Using the chemical property values computed by DFT, explosive performance was analyzed with the Cheetah program, and compared with those of TNT, RDX, and HMX, which are currently used widely in military systems. When both C-J pressure and detonation velocity were used as explosive performance, methyldinitroimidazole derivatives show better performance than TNT, while methyltrinitroimidzole is almost close to RDX. Since methylnitroimidazole derivatives have a good merit, i.e. low melting point for melt loading, they are forecasted to be used widely in various military and civilian application.

• The Journal of Korean Institute of Communications and Information Sciences
• /
• v.19 no.3
• /
• pp.442-450
• /
• 1994

In this paper, the tracking of SFH/MFSK signals by using a paeallel correlator and a bank of BPF which is implemented by DFT recursively is studied. During symbol period, M-ary signal`s spectrum is analyzed by the step of n multiple of sampling period. The bank of BPF output which is stored for hop duration input to the parallel correlator. The time difference of the receiver and the transmitter is corrected by using sampling position and correlation time at which the largest output of correlator is generated. Syncronization signal detection rate and distribution of the largest output of correlator are evaluated by computer simulation in HF channel evironments for the performance analysis of proposed tracking method.

• Journal of electromagnetic engineering and science
• /
• v.9 no.2
• /
• pp.71-77
• /
• 2009

OFDM(Orthogonal Frequency Division Multiplexing) signals sutler serious nonlinear distortion in the nonlinear HPA(High Power Amplifier) because of high PAPR(Peak Average Power Ratio). Nonlinear distortion can be improved by a pre-distorter, but this pre-distorter is insufficient when the PAPR is very high in an OPFDM system. In this paper, a DFT(Discrete Fourier Transform) transform technique is introduced for PAPR reduction. It is especially important to consider the memory effect of HPA for more precise predistortion. Therefore, in this paper, we consider two models, the TWTA(Traveling-Wave Tube Amplifier) model of Saleh without a memory effect and the HPA memory polynomial model that has a memory effect. We design a pre-distorter and an adaptive pre-distorter that uses the NLMS(Normalized Least Mean Square) algorithm for the compensation of this nonlinear distortion. Without the consideration of a memory effect, the system performance would be degraded, even if the pre-distorter is used for the compensation of the nonlinear distortion. From the simulation results, we can confirm that the proposed system shows an improvement in performance.

• Bulletin of the Korean Chemical Society
• /
• v.35 no.2
• /
• pp.581-586
• /
• 2014

The most stable adsorption structures and their corresponding energies of 4-pyridone, 4-hydroxypyridine, 2-pyridone and 2-hydroxypyridine have been investigated by Density Functional Theory (DFT) calculation and high-resolution photoemission spectroscopy (HRPES). We confirmed that between the two reaction centers of 4- and 2-pyridone, only O atom of carbonyl functional group can act as a Lewis base while both the two reaction centers of 4- and 2-hydroxypyridine (tautomers of 4- and 2-pyridone) can successfully function as a Lewis base. On the other hand, owing to their molecular structures, there is a remarkable difference between the adsorption structures of 4- and 2-hydroxypyridine. Through the analysis of the N 1s and O 1s core level spectra obtained using HRPES, we also could corroborate that two different adducts coexist on the surface at room temperature due to their activation energy investigating the coverage dependent variation of bonding configurations when these molecules are adsorbed on the Ge(100) surface.

• Journal of the Korean Institute of Illuminating and Electrical Installation Engineers
• /
• v.24 no.8
• /
• pp.55-61
• /
• 2010

In this paper, we proposed selective extraction method of frequency information and PCA-ELM based diagnosis system for three-phase induction motors. As the first step for diagnosis procedure, DFT is performed to transform the acquired current signal into frequency domain. And then, frequency components are selected according to discriminate order calculated by variance As the next step, feature extraction is performed by principal component analysis (PCA). Finally, we used the classifier based on Extreme Learning Machine (ELM) with fast learning procedure. To show the effectiveness, the proposed diagnostic system has been intensively tested with the various data acquired under different electrical and mechanical faults with varying load.

• Bulletin of the Korean Chemical Society
• /
• v.35 no.4
• /
• pp.1043-1049
• /
• 2014

Density functional theory (DFT) calculations at the B3LYP/6-31G(d,p) theoretical level were performed for two novel explosives (compounds B and C) based on the guanidine-fused bicyclic skeleton $C_4N_6H_8$ (A). The heats of formation (HOFs) were calculated via isodesmic reaction. The detonation properties were evaluated by using the Kamlet-Jacobs equations. The bond dissociation energies (BDEs) for the thermolysis initiation bond were also analyzed to investigate the thermal stability. The results show that the compounds have high positive HOF values (B, 1064.68 $kJ{\cdot}mol^{-1}$; C, 724.02 $kJ{\cdot}mol^{-1}$), high detonation properties (${\rho}$, D and P values of 2.04 $g{\cdot}cm^{-3}$ and 2.21 $g{\cdot}cm^{-3}$, 9.98 $km{\cdot}s^{-1}$ and 10.99 $km{\cdot}s^{-1}$, 46.44 GPa and 59.91 Gpa, respectively) and meet the basic stability requirement. Additionally, feasible synthetic routes of the these high energy density compounds (HEDCs) were also proposed via retrosynthetic analysis.

• The Journal of Korean Institute of Communications and Information Sciences
• /
• v.25 no.9B
• /
• pp.1570-1578
• /
• 2000

A quadrature pair of filter banks that are composed of a pair of cosine and sine modulated filter banks is applied to MC-CDMA data transmultiplexing in the view point of mitigating inter-channel interferences. Exploiting superior capabilities of wavelet properties in composing the filter banks the proposed scheme is capable of compromising inter-channel interference problems better than the conventional DFT-based MC-CDMA due to superior subchannelization effects. To verify the behavior of our proposed MC-CDMA system based on the quadrature filter banks the reverse-link bit error rates with respect to signal-to-noise ratio under Rayleigth fading and additive white Gaussian noise channel environments are computed. The results show an improved system performance over the conventional MC-CDMA in the view point of minimizing interference effects.

• Journal of the Korea Institute of Military Science and Technology
• /
• v.20 no.4
• /
• pp.543-550
• /
• 2017

Various chemical properties including density and heat of formation of 1-substitued trinitroimidazoles (TNIs) were estimated by using density functional theory (DFT). Using chemical properties estimated by DFT, explosive performance and sensitivity of 1-substitued TNIs were analyzed by following the ADD Method-1 procedure. The results were displayed on two-dimensional performance-sensitivity plot, and were compared with those of explosive molecules commonly used in many military systems. Different 1-substituents of TNI made that both explosive performance and impact sensitivity were changed significantly. Methyl substituted TNI became moderately insensitive and slightly less powerful. Amino, fluoro, picryl, and difluoroamino substituted TNIs were highly powerful like RDX and HMX, but greatly sensitive. Nitro substituted TNI was predicted to be extremely sensitive to be handled as a secondary explosive.

• Proceedings of the Korean Vacuum Society Conference
• /
• 2010.02a
• /
• pp.367-367
• /
• 2010

The adsorption configurations of S-proline on Ge(100) were studied using scanning tunneling microscopy (STM), density functional theory (DFT) calculations, and high-resolution core-level photoemission spectroscopy (HRCLPES). We identified three adsorption structures of S-proline on Ge(100) through analysis of the STM images, DFT calculations, and HRCLPES results: (i) an 'intrarow O - H dissociated and N dative bonded structure', (ii) an 'O - H dissociation structure', and (iii) an 'N dative bonded structure'. Moreover, because adsorption through the N atom of S-proline produces a new chiral center due to symmetry reduction by N dative bonding, the adsorption configurations have either (R,S) or (S,S) chirality, yielding an (R,S)-'intrarow O - H dissociated and N dative bonded structure' and an (R,S)-'N dative bonded structure', with a preference for reaction at the Re face. This work presents a novel method for generating stereoselective attachment using S-proline molecules adsorbed onto a Ge(100) surface.