• Journal of the Korean Chemical Society
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• v.55 no.3
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• pp.385-391
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• 2011

The time-dependent density functional theory (TDDFT) method has been carried out to investigate the excitedstate hydrogen-bonding dynamics of phenol-$(H_2O)_2$ complex. The geometric structures and infrared (IR) spectra in ground state and different electronically excited states ($S_1$ and $T_1$) of the hydrogen-bonded complex have been calculated using the density functional theory (DFT) and TDDFT method. A ring of three hydrogen bonds is formed between phenol and two water molecules. We have demonstrated that the intermolecular hydrogen bond $O_1-H_2{\cdots}O_3-H$ of the three hydrogen bonds is strengthened in $S_1$ and $T_1$ states. In contrast, the hydrogen bond $O_5-H_6{\cdots}O_1-H$ is weakened in $S_1$ and $T_1$ states. These results are obtained by theoretically monitoring the changes of the bond lengths of the hydrogen bonds and hydrogen-bonding groups in different electronic states. The hydrogen bond $O_1-H_2{\cdots}O_3-H$ strengthening in both the $S_1$ and $T_1$ states is confirmed by the calculated stretching vibrational mode of O-H (phenol) being red-shifted upon photoexcitation. The hydrogen bond strengthening and weakening behavior in electronically excited states may exist in other ring structures of phenol-$(H_2O)_n$.

• Journal of Korean Society of Environmental Engineers
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• v.36 no.6
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• pp.442-450
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• 2014

Concern has grown over a presence of micropollutants in natural water since sulfonamide antibiotic substances such as sulfamethazine, sulfamethoxazole, sulfathiazole have been frequently detected in Nakdong River, Korea. The current work investigates the degradation of the three sulfonamide substances by using quantum chemistry calculations of density functional theory (DFT) and experimental measurement techniques of Fourier transform infrared spectroscopy (FT-IR) and ultraviolet-visible spectrophotometer (UV-VIS). DFT calculations demonstrate that the lowest energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbitals (LUMO) lies in sulfanilamide functional group of sulfonamide, implying that the sulfanilamide functional group would be the most active site for ozone oxidation. Also, UV-VIS spectra and FT-IR analysis reveal that 260 nm band originated from sulfanilamide group was absent after ozone oxidation, indicating that a functional group of amine (N-H) was removed from sulfanilamide. Both theoretical and experimental observations agree well with each other, demonstrating the DFT calculation tool can be an alternative tool for the prediction of chemical reactions in purification treatment processes.

• Korean Journal of Mineralogy and Petrology
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• v.34 no.2
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• pp.121-131
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• 2021

Magnesium (Mg) present in carbonate minerals as impurities has been used as a geochemical proxy to infer the environmental conditions where the minerals precipitated. The reliability of Mg geochemical proxies requires fundamental understanding of Mg incorporation into minerals based on accurate speciation of Mg ²⁺ in the crystal structure, which is determined mainly by application of X-ray absorption spectroscopy (XAS). However, high uncertainties are involved in interpreting the XAS spectra of minerals containing trace amount of Mg ²⁺. Because density function theory (DFT) can predict an XAS spectrum for a crystal structure, DFT calculations can reduce the uncertainties in the interpretation of the XAS spectrum. In this study, we calculated ab initio Mg K-edge absorption spectra of Mg silicates and (hydr)oxides based on DFT and analyzed the correlation between the calculated spectra and Mg structural parameters. Our ab initio Mg K-edge absorption spectra well reproduced the key features of the experimental spectra. The absorption-edge positions of the calculated spectra showed the weak positive correlation with the average Mg-O bond distance or Mg effective coordination number. The current study shows that DFT-based core-level spectroscopy method is a powerful tool in providing standard Mg K-edge spectra of diverse Mg minerals and determining the Mg chemical species within carbonate minerals.

• Clean Technology
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• v.28 no.3
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• pp.210-217
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• 2022

Boron(B) is a rare resource used for various purposes such as glass, semiconductor materials, gunpowder, rocket fuel, etc. However, Korea depends entirely on imports for boron. Considering the global boron reserves and its current production rate, boron will be depleted on earth in 50 years. Thus, a process including proper adsorbent materials recovering boron from seawater is demanded. This research proposed carbonized nanofibers prepared from electrospun PAN(polyacrylonitrile) mats as promising materials to adsorb boron in aqueous solution. First, the mechanism of boron adsorption on carbonized nanofibers was investigated by DFT(density functional method)-based molecular modeling and the calculated energetics demonstrated that the boron chemisorption on the nitrogen-doped graphene surface by a two-step dehydration is possible with viable activation energies. Then, the electrospun PAN mats were stabilized in air and then carbonized in an argon atmosphere before being immersed in the boric acid aqueous solution. Analytically, SEM(scanning electron microscopy) and Raman measurements were employed to confirm whether the electrospinning and carbonization of PAN mats proceeded successfully. Then, XPS(X-ray photoelectron spectroscopy) peak analysis showed whether the intended nitrogen-doped carbon nanofiber surface was formed and boron was properly adsorbed on nanofibers. Those results demonstrated that the carbonized nanofibers prepared from electrospun PAN mats could be feasible adsorbents for boron recovery in seawater.

• Journal of Internet Computing and Services
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• v.10 no.1
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• pp.11-17
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• 2009

Blind equalization techniques have been used in multipoint communication on which the research on the internet has focused. In this paper, a criterion of minimizing Euclidian Distance between two PDFs for adaptive blind equalizers has been presented. In order for ED expressed with Parzen PDFs to be minimized, we propose to use a set of randomly generated desired symbols at the receiver so that the PDF of the generated symbols matches that of the transmitted symbols. From the simulation results, the proposed method has shown superior error performance even in severe channel environments in which CMA has shown severe performance degradation. This indicates that the proposed algorithm can be considered relatively insensitive to ESR variations compared to CMA. As a field of ITL, ED minimization using Parzen PDFs has shown possibilities of being successfully applied to blind equalization.

• The Journal of Korean Institute of Communications and Information Sciences
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• v.40 no.12
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• pp.2317-2323
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• 2015

In this paper, we analyze the performance of dual-hop amplify-and-forward (AF) relaying in cooperative networks with partial relay selection. An AF relay gain considered in this paper includes channel-noise-assisted relay gain. Leveraging a received signal-to-noise ratio (SNR) model, we derive exact closed-form expressions for the probability density function (pdf) and cumulative distribution function (cdf) of the end-to-end SNR. Moreover, an exact closed-form expression of the ergodic capacity for dual-hop AF relaying with channel-noise-assisted relay gain and partial relay selection is investigated. The analytical results shown in this paper are confirmed by Monte-Carlo simulations.

• Proceedings of the Korea Contents Association Conference
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• 2008.05a
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• pp.69-73
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• 2008

In this paper, analytical methods for calculating the average probability of bit error of time hopping pulse position modulation ultra wideband (TH-PPM UWB) system are given. For the multi-user DS-PAM UWB system, the bipolar pulse amplitude modulation is used in order to achieve better performance. As we know, more attention is paid to the TH-PPM UWB systems recently. In this paper, we first introduce the accurate BER calculation methods of the multi-user TH-PPM UWB systems and then give the performance analysis over the ideal AWGN channel and a correlation receiver. Furthermore, we also introduce their applications in image transmission and data transmission and give the simulation results. The analytical method yields simple and exact formulas relating the performance to the system parameters.

• Journal of the Korea Institute of Information and Communication Engineering
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• v.11 no.10
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• pp.1968-1976
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• 2007

This paper proposes a hybrid pseudo-noise (PN) code acquisition scheme for Multicarrier Direct Sequence - Code Division Multiple Access (MC DS-CDMA) mobile communication systems on the code acquisition performance for Nakagami-m fading channel. The hybrid acquisition scheme combines parallel search with serial search to cover the whole uncertainty region of the input code phase. It has a much simpler acquisition hardware structure than the total parallel acquisition and can achieve the mean acquisition time (MAT) slightly inferior to that of the total parallel acquisition. The closed-form expressions of the detection and false-alarm probabilities are derived.

• International Journal of Highway Engineering
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• v.2 no.1
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• pp.147-156
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• 2000

Compaction is known to critically affect pavement performance. Due to its importance, a theoretical modelling of compacted density in the term of number of roller coverages is attempted by assuming compaction process essentially identical to pavement rutting. Excellent data fittings by the developed equation may prove the validation of assumptions made as well as justification of its use. According to the derived equation, a plot of density difference with respect to number of roller coverages in the logarithmic scale Produces a linear relationship. However, this linearity is turned out to be deviated by cooling effect, change of amplitude and frequency. Investigation of these three factors proposes a new generalized compaction density equation, which shows a promising future. By applying this general formula, the equations for the number of roller coverages required and the final compaction density obtained for a particular compaction project is derived first time in compaction research.

• The Journal of the Acoustical Society of Korea
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• v.20 no.3
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• pp.56-62
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• 2001

In this paper, we adopt a missing data theory to speech recognition. It can be used in order to maintain high performance of speech recognizer when the missing data occurs. In general, hidden Markov model (HMM) is used as a stochastic classifier for speech recognition task. Acoustic events are represented by continuous probability density function in continuous density HMM(CDHMM). The missing data theory has an advantage that can be easily applicable to this CDHMM. A marginalization method is used for processing missing data because it has small complexity and is easy to apply to automatic speech recognition (ASR). Also, a spectral subtraction is used for detecting missing data. If the difference between the energy of speech and that of background noise is below given threshold value, we determine that missing has occurred. We propose a new method that examines the reliability of detected missing data using voicing probability. The voicing probability is used to find voiced frames. It is used to process the missing data in voiced region that has more redundant information than consonants. The experimental results showed that our method improves performance than baseline system that uses spectral subtraction method only. In 452 words isolated word recognition experiment, the proposed method using the voicing probability reduced the average word error rate by 12％ in a typical noise situation.