• Bulletin of the Korean Chemical Society
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• v.30 no.5
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• pp.1021-1025
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• 2009

A novel supramolecular network containing binuclear copper unit $[Cu(phen)_{2}({\mu}-ID\;A)Cu(phen){\cdot}(NO_{3})](NO_{3}){\cdot}4(H_{2}O)$ (1) was synthesized through the self-assembly of iminodiacetic acid ($H_2IDA$) and 1,10-phenanthroline (phen) in the condition of pH = 6. It has been characterized by the infrared (IR) spectroscopy, elemental analysis, single crystal X-ray diffraction, and thermogravimetric analysis (TGA). 1 shows a 2-D supramolecular structure assembled through strong and unique $\pi-\pi$ packing interactions. Density functional theory (DFT) calculations show that theoretical optimized structures can well reproduce the experimental structure. The TGA and powder X-ray diffraction (PXRD) curves indicate that the complex 1 can maintain the structural integrity even at the loss of free water molecules. The magnetic property is also reported in this paper.

• 한국정보디스플레이학회:학술대회논문집
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• 2009.10a
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• pp.290-293
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• 2009

We both theoretically and experimentally investigated the luminescence wavelength control of the $Eu^{2+}$-doped $CaAlSiN_3$ (CASN:$Eu^{2+}$). To modify emission wavelength, Na-doped and Mg-doped CASN:$Eu^{2+}$ (NCASN:$Eu^{2+}$ and MCASN:$Eu^{2+}$) have been studied. According to quantum chemistry calculation result, we synthesized NCASN:$Eu^{2+}$ and MCASN:$Eu^{2+}$. NCASN:$Eu^{2+}$ and MCASN:$Eu^{2+}$ showed shorter emission wavelength than that of CASN:$Eu^{2+}$.

• Bulletin of the Korean Chemical Society
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• v.30 no.12
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• pp.2973-2978
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• 2009

The decomposition reaction mechanism of $CH_3CF_2O$ radical formed from hydroflurocarbon, $CH_3CHF_2$ (HFC-152a) in the atmosphere has been investigated using ab-initio quantum mechanical methods. The geometries of the reactant, products and transition states involved in the decomposition pathways have been optimized and characterized at DFT-B3LYP and MP2 levels of theories using 6-311++G(d,p) basis set. Calculations have been carried out to observe the effect of basis sets on the optimized geometries of species involved. Single point energy calculations have been performed at QCISD(T) and CCSD(T) level of theories. Out of the two prominent decomposition channels considered viz., C-C bond scission and F-elimination, C-C bond scission is found to be the dominant path involving a barrier height of 12.3 kcal/mol whereas the F-elimination path involves that of a 28.0 kcal/mol. Using transition-state theory, rate constant for the most dominant decomposition pathway viz., C-C bond scission is calculated at 298 K and found to be 1.3 ${\times}$ 10$^4s{-1}$. Transition states are searched on the potential energy surfaces involving both decomposition channels and each of the transition states are characterized. The existence of transition states on the corresponding potential energy surface are ascertained by performing Intrinsic Reaction Coordinate (IRC) calculation.

• Bulletin of the Korean Chemical Society
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• v.28 no.11
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• pp.2069-2074
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• 2007

The 27Al multiple quantum magic angle spinning (MQMAS) nuclear magnetic resonance (NMR) spectra of mordenite zeolites were simulated using the point charge model (PCM). The spectra simulated by the PCM considering nearest neighbor atoms only (PCM-n) or including atoms up to the 3rd layer (PCM-m) were not different from those generated by the Hartree-Fock (HF) molecular orbital calculation method. In contrast to the HF and density functional theory methods, the PCM method is simple and convenient to use and does not require sophisticated and expensive computer programs along with specialists to run them. Thus, our results indicate that the spectral simulation of the 27Al MQMAS NMR spectra obtained with the PCM-n is useful, despite its simplicity, especially for porous samples like zeolites with large unit cells and a high volume density of pores. However, it should be pointed out that this conclusion might apply only for the atomic sites with small quadrupole coupling constants.

• Bulletin of the Korean Chemical Society
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• v.14 no.4
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• pp.491-496
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• 1993

A class A ${\beta}$-lactamase from Staphylococcus aureus PC1 complexed with 3R,5R-clavulanate is studied. The starting geometry for the computation is the crystal structure of the ${\beta}$-lactamase. Docking of the clavulanate to the enzyme is done exploiting the requirements of electrostatic and shape complementarity between the enzyme and clavulanate. This structure is then hydrated by water molecules and refined by energy minimization and short molecular dynamics simulation. In the energy refined structure of this complex, the carboxyl group of the clavulanate is hydrogen bonded to Lys-234, and the the carbonyl carbon atom of the clavulanate is adjacent to the $O_{\gamma}$ of Ser-70. It is found that a crystallographic water molecule initially located at the oxyanion hole, which is formed by the two -NH group of Ser-70 and Gln-237, is replaced by the carbonyl oxygen atom of the 3R,5R-clavulanate after docking and energy reginement. The crystallographic water molecules are proved to be important in ligand binding. Glu-166 residue is found to be repulsive to the binding of clavulanate, which is in agreement with experimental observation. Arg-244 residue is found to be important to the binding of clavulanate as well as to interaction with C2 side chain of the clavulanate. The electron density redistribution of the clavulanate on binding to the ${\beta}$-lactamase in studied by an ab initio quantum-mechanical calculation. A significant redistribution of electron density of the clavulanate is induced by the enzyme, toward the enzyme, toward the transition state of the enzymatic reaction.

• Nuclear Engineering and Technology
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• v.37 no.1
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• pp.25-78
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• 2005

As a key and core knowledge for the design of various types of nuclear reactors, the discipline of reactor physics has been advanced continually in the past six decades and has led to a very sophisticated fabric of analysis methods and computer codes in use today. Notwithstanding, the discipline faces interesting challenges from next-generation nuclear reactors and innovative new fuel designs in the coming. After presenting a brief overview of important tasks and steps involved in the nuclear design and analysis of a reactor, this article focuses on the currently-used design and analysis methods, issues and limitations, and current activities to resolve them as follows: (1) Derivation of the multi group transport equations and the multi group diffusion equations, with representative solution methods thereof. (2) Elements of modem (now almost three decades old) diffusion nodal methods. (3) Limitations of nodal methods such as transverse integration, flux reconstruction, and analysis of UO2-MOX mixed cores. Homogenization and related issues. (4) Description of the analytic function expansion nodal (AFEN) method. (5) Ongoing efforts for three-dimensional whole-core heterogeneous transport calculations and acceleration methods. (6) Elements of spatial kinetics calculation methods and coupled neutronics and thermal-hydraulics transient analysis. (7) Identification of future research and development areas in advanced reactors and Generation-IV reactors, in particular, in very high temperature gas reactor (VHTR) cores.

• Nuclear Engineering and Technology
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• v.49 no.5
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• pp.1063-1070
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• 2017

This paper presents a method for forecasting future uranium prices that is used as input data to calculate the uranium cost, which is a rational key cost driver of the nuclear fuel cycle cost. In other words, the statistical autoregressive integrated moving average (ARIMA) model and existing engineering cost estimation method, the so-called escalation rate model, were subjected to a comparative analysis. When the uranium price was forecasted in 2015, the margin of error of the ARIMA model forecasting was calculated and found to be 5.4%, whereas the escalation rate model was found to have a margin of error of 7.32%. Thus, it was verified that the ARIMA model is more suitable than the escalation rate model at decreasing uncertainty in nuclear fuel cycle cost calculation.

• Journal of the Korean Wood Science and Technology
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• v.47 no.4
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• pp.442-450
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• 2019

Despite its potential as a renewable source for fuels and chemicals, lignin valorization still faces technical challenges in many aspects. Overcoming such challenges associated with the chemical recalcitrance of lignin can provide many opportunities to innovate existing and emerging biorefineries. In this work, we leveraged a biomass genetic engineering technology to produce phenolic aldehyde-rich lignin structure via downregulation of cinnamyl alcohol dehydrogenase (CAD). The structurally altered lignin obtained from the Arabidopsis thaliana CAD mutant was pyrolyzed to understand the effect of structural alteration on thermal behavior of lignin. The pyrolysis was conducted at 400 and $500^{\circ}C$ using an analytical pyrolyzer connected with GC/MS and the products were systematically analyzed. The results indicate that aldehyde-rich lignin undergoes fragmentation reaction during pyrolysis forming a considerable amount of C6 units. Also, it was speculated that highly reactive phenolic aldehydes facilitate secondary repolymerization reaction as described by the lower yield of overall phenolic compounds compared to wild type (WT) lignin. Quantum mechanical calculation clearly shows the higher electrophilicity of transgenic lignin than that of WT, which could promote both fragmentation and recondensation reactions. This work provides mechanistic insights toward biomass genetic engineering and its application to the pyrolysis allowing to establish sustainable biorefinery in the future.

• Journal of the Korean Magnetic Resonance Society
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• v.25 no.2
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• pp.24-32
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• 2021

Two new sesterterpenes, including a known sesterterpene, were isolated from the marine sponge Haliclona sp. collected in the Gageo island, Korea. One of the new sesterterpenes (1) was an unusual compound possessing a spiroketal moiety and the other (2) represented a four ring-fused skeleton. The planar structure of compound 1 was identical to gombaspiroketals A and B isolated from the marine sponge Clathria gombawuiensis, but the configuration for the two chiral centers was different each other. On the other hand, the skeletal structure of compound 2 was similar to that of phorone A isolated from Phorbas sp. and a compound from C. gombawuiensis, except for one configuration at C-8. However, in comparing the ¹H and ¹³C NMR spectral data, the proton and carbon chemical shifts for the three compounds were almost consistent. The NOESY spectrum revealed that the C-8 configuration of 2 was reversed to that of the two reported compounds. The configuration for compound 2 was supported by quantum mechanical calculation for the carbon chemical shifts and DP4+ probability for the protons and carbons of 2.

• Journal of the Mineralogical Society of Korea
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• v.20 no.4
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• pp.313-325
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• 2007

In order to have better insights into adsorption of organic molecules on kaolinite surfaces, we performed quantum chemical calculations of interaction between three different model clusters of kaolinite siloxane surfaces and benzyl alcohol, with emphasis on the effect of size and lattice topology of the cluster on the variation of electron density and magnetic shielding tensor. Model cluster 1 is an ideal silicate tetrahedral surface that consists of 7 hexagonal rings, and model cluster 2 is composed of 7 ditrigonal siloxane rings with crystallographically distinct basal oxygen atoms in the cluster, and finally model cluster 3 has both tetrahedral and octahedral layers. The Mulliken charge analysis shows that siloxane surface of model cluster 3 undergoes the largest electron density transfer after the benzyl alcohol adsorption and that of model cluster 1 is apparently larger than that of model cluster 2. The difference of Mulliken charges of basal oxygen atoms before and after the adsorption is positively correlated with hydrogen bond strength. NMR chemical shielding tensor calculation of clusters without benryl alcohol shows that three different basal oxygen atoms (O3, O4, and O5) in model cluster 2 have the isotropic magnetic shielding tensor as $228.2{\pm}3.9,\;228.9{\pm}3.4,\;and\;222.3{\pm}3.0ppm$, respectively. After the adsorption, the difference of isotropic chemical shift varies from 1 to 5.5 ppm fer model cluster 1 and 2 while model cluster 2 apparently shows larger changes in isotropic chemical shift. The chemical shift of oxygen atoms is also positively correlated with electron density transfer. The current results show that the adsorption of benzyl alcohol on the kaolinite siloxane surfaces can largely be dominated by a weak hydrogen bonding and electrostatic force (charge-charge interaction) and demonstrate the importance of the cluster site and the lattice topology of surfaces on the adsorption behavior of the organic molecules on clay surfaces.