• Bulletin of the Korean Chemical Society
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• v.28 no.10
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• pp.1689-1696
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• 2007

Equilibrium molecular dynamics (EMD) simulations are used to evaluate the transport coefficients of argonkrypton mixtures at two liquid states (state A: 94.4 K and 1 atm; state B: 135 K and 39.5 atm) via modified Green-Kubo formulas. The composition dependency of the volume at state A obeys close to the linear model for ideal liquid mixture, while that at state B differs from the linear model probably due to the high pressure. The radial distribution functions for the Ar-Kr mixture (x = 2/3) show a mixing effect: the first peak of g11 is higher than that of g(r) for pure Ar and the first peak of g22 is lower than that of g(r) for pure Kr. An exponential model of engineering correlation for diffusion coefficient (D) and shear viscosity (η) is superior to the simple linear model for ideal liquid mixtures. All three components of thermal conductivity (λpm, λtm, and λti) at state A and hence the total thermal conductivity decrease with the increase of x. At state B, the change in λtm is dominant over those in λpm and λti, and hence the total thermal conductivity decrease with the increase of x.

• Bulletin of the Korean Chemical Society
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• v.25 no.7
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• pp.1061-1064
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• 2004

Molecular visualization software has the common objective of manipulation and interpretation of data from numerical simulations. They visualize many complicated molecular structures with personal computer and workstation, to help analyze a large quantity of data produced by various computational methods. However, users are often discouraged from using these tools for visualization and analysis due to the difficult and complicated user interface. In this regard, we have developed an easy-to-use three-dimensional molecular visualization and analysis program named POSMOL. This has been developed on the Microsoft Windows platform for the easy and convenient user environment, as a compact program which reads outputs from various computational chemistry software without editing or changing data. The program animates vibration modes which are needed for locating minima and transition states in computational chemistry, draws two and three dimensional (2D and 3D) views of molecular orbitals (including their atomic orbital components and these partial sums) together with molecular systems, measures various geometrical parameters, and edits molecules and molecular structures.

• Journal of environmental and Sanitary engineering
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• v.20 no.2 s.56
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• pp.47-55
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• 2005

The World Health Organization(WHO, 1998) and the United States Environmental Protection Agency (USEPA, 1992) recommended $2{\mu}\;guranium/{\ell}$ in drinking water as a guideline. The Korea Institute for Environmental Research recently reported that the radioactive pollution in ground water was almost negligible In Korea$(1999\~2002)$. Cs were cast into beads(2mm in wet form) and treated with hexamethylene diisocyanate for stability in acidic aqueous solution through cross-linking of the beads surfaces. The removal study was carried out in a static batch system and a flow system. In the static system, a certain amount of sample water was confined in a vessel and beads(dry weight 0.5g) were packed into it in order to adsorb uranium for a certain period of time. Afterwards the remaining uranium in water vessel was determined by inductively coupled plasma mass spectrometry. The effective pH range was 4 to 8. The smaller the size of beads, the better the removal efficiency. Furthemore, the lower the flow rates, the higher the removal efficiency. The results showed that chitosan beads can be effectively used for the removal of uranium contained in water.

• Bulletin of the Korean Chemical Society
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• v.23 no.2
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• pp.245-252
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• 2002

The computationally simple quantum mechanical method (VSCF-DWB-IOS) has been applied to studying the Ar-$CO_2$ vibrational predissociation phenomenon. The new methodology utilizes the vibrational self-consistent field method to determine the vibrational structure of the van der Waals complex, the distorted-wave Born approximation for dissociating process, and the infinite-order sudden approximation for the continuum dissociating product of $CO_2$. The dissociation due to the coupling of the symmetric stretching vibrational motion of $CO_2$ with the motion of the Ar van der Waals mode has been extensively investigated. The lifetimes of transient excited vibrational states, linewidths of absorption peak, and the rotational state distributions of the product, $CO_2$ have been computed. It has been found that the lifetime of the Ar-$CO_2$ in excited vibrational state is very long compared with that of triatomic van der Waals complexes and the product $CO_2$ carries a major portion of dissociation energy as a rotational energy.

• Bulletin of the Korean Chemical Society
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• v.23 no.2
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• pp.229-240
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• 2002

Quantum mechanical calculation is performed for the $O(^1D)$ + HCl ${\rightarrow}$OH + Cl reaction using Reactive Infinite Order Sudden Approximation. Shifting approximation is also employed for the l ${\neq}$ 0 partial wave contributions. Various dynamical quantities are calculated and compared with available experimental results and quasiclassical trajectory results. Vibrational distributions agree well with experimental results i.e. product states mostly populated at $v_f$ = 3, 4. Our results also show small peak at $v_f$ = 0, which indicates bimodal vibrational distribution. The results show two significant broad peaks in ${\gamma}_i$ dependence of the cross section, one is at ${\gamma}_i$ = $15^{\circ}-35^{\circ}$ and the another is at ${\gamma}_i$= $55^{\circ}-75^{\circ}$ which can be explained as steric effects. At smaller gi, the distribution is peaked only at higher state ($v_f$ = 3, 4) while at the larger gi, both lower state ($v_f$ = 0) and higher state ($v_f$ = 3, 4) are significantly populated. Such two competing contributions (smaller and larger ${\gamma}_i$) result in the bimodal distribution. From these points we suggest two mechanisms underlying in current reaction system: one is that reaction occurs in a direct way, while the another is that reaction occurs in a indirect way.

• Bulletin of the Korean Chemical Society
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• v.23 no.2
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• pp.189-194
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• 2002

Two-photon resonant third photon ionization of atomic bromine $(4p^5\;^2P_{3/2}\;and\;^2P_{1/2})$ has been studied using a photoelectron imaging spectroscopy in the wavelength region 250 - 278 nm. The technique has yielded simultaneously both relative branching ratios to the three levels of $Br^+(^3P_2,\;^3P_{0.1}\;and^1D_2)$ with $4p^4$ configuration and the angular distributions of outgoing photoelectrons. The product branching ratios reveal a strong propensity to populate particular levels in many cases. Several pathways have been documented for selective formation of $Br^+(^3P_2)$ and $Br^+(^3P_{0.1})$ ions. In general, the final ion level distributions are dominated by the preservation of the ion core configuration of a resonant excited state. Some deviations from this simple picture are discussed in terms of the configuration interaction of resonant states and the autoionization in the continuum. The photoelectron angular distributions are qualitatively similar for all transitions, with a positive $A_2$ anisotropy coefficient of 1.0-2.0 and negligible $A_4$ in most cases, which suggests that the angular distribution is mainly determined by the single-photon ionization process of a resonant excited state induced from the third photon absorption.

• Journal of the Korean Society of Safety
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• v.25 no.1
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• pp.72-78
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• 2010

Laboratory accidents have happened incidently. However, laboratory safety management has been out of concerns for a long time. At last, the Korean government established an act called Establishment of safe environment of laboratories in 2005. To support the act and to establish policies on laboratory safety management，a national-wide survey was conducted for the 74 research organizations sampled and their 201 laboratories. For the survey, a safety management checklist with 114 items grouped into 20 categories was developed By using this checklist, safety expert groups investigated the laboratories and evaluated them on the five-point Likert scale. A statistical analysis was conducted to compare the safety management status between different research organization types and between different research fields. The resultsmanaw that the universities are in significant lower level on safety institution and safety education than the public research organizations and theare poration research organizations. In terms of research field, chemistry/chemical engineering laboratories generallymanaw higher level compared with theaothers. Conversely, biology/life science laboratories marked low levels in a number of checklist items.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2001.05b
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• pp.12-16
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• 2001

We investigated the etching characteristics of $YMnO_3$ thin films in high-density plasma etching system. In this study. $YMnO_3$ thin films were etched with $CF_{4}/Ar$ gas chemistries in inductively coupled plasma (ICP). Etch rates of $YMnO_3$ were measured according to gas mixing ratios. The maximum etch rate of $YMnO_3$ is 18 nm/min at $CF_{4}/(CF_{4}+Ar)$ of 20%. In optical emission spectroscopy (OES) analysis, F radical and Ar* ions in plasma at various gas chemistries decreased with increasing $CF_4$ content. Chemical states of $YMnO_3$ films exposed in plasma were investigated with x-ray photoelectron spectroscopy (XPS) and secondary ion mass spectrometry (SIMS). There is a chemical reaction between metal (Y, Mn) and F and metal-fluorides were removed effectively by Ar ion sputtering. $YF_x$, $MnF_x$ such as YF, $YF_2$, $YF_3$ and $MnF_3$ Were detected using SIMS analysis. The etch slope is about $65^{\circ}C$ and free of residues.

• Bulletin of the Korean Chemical Society
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• v.26 no.4
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• pp.569-574
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• 2005

A coupled column liquid chromatography system was applied for the separation of the burnup monitors in spent nuclear fuel sample solutions. A reversed phase column was studied for the adsorption behavior of uranyl ions using alpha-hydroxyisobutyric acid as an eluent and used for the separation of plutonium and uranium. A cation exchange column prepared by coating 1-eicosylsulfate onto the reversed phase column was used for the separation of the lanthanides. In addition, retention of Np was checked with the reversed phase column and cation exchange column, respectively, according to the oxidation states to observe the interference effect for the separation of burnup monitors. This chromatography system showed a great reduction in separation time compared to a conventional anion exchange method. A good agreement from the burnup data was obtained between for this method and a conventional anion exchange method to within 1% of a difference for the spent nuclear fuel samples of about 40 GWD/MTU.

• Bulletin of the Korean Chemical Society
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• v.31 no.8
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• pp.2151-2157
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• 2010

Spectroscopic and quantum mechanical studies of the Et3PAuCl complex were performed to characterize the effect of aurophilicity on the optical properties. When excited with UV light at low temperature, the crystalline complex produced a deep luminescence in both the blue (high-energy) and red (low-energy) regions of the spectrum. The intensity of the low-energy luminescence was markedly reduced in the powdered state and quenched in the solution state. Time-dependent density functional theory (TD-DFT) calculations on electronic structures of both the ground and excited states of aggregates $[Et_3PAuCl]_n$ (n = 1 - 3) indicated that the low-energy luminescence was attributable to Au-centered transitions, which are significantly affected by aurophilic interactions. By contrast, the high-energy luminescence appeared to be independent of the state of the complex and was strongly associated with the charge transfer from Cl to Au.