• Bulletin of the Korean Chemical Society
• /
• v.33 no.12
• /
• pp.4098-4102
• /
• 2012

The potential energy surface (PES) for the loss of HCN from the pyrimidine molecular ion has been explored using quantum chemical calculations. Possible reaction pathways to form five $C_3H_3N^{+{\bullet}}$ isomers have been obtained with Gaussian 4 model calculations. The rate constant for the HCN loss and the product branching ratio have been calculated using the Rice-Ramsperger-Kassel-Marcus theory on the basis of the obtained PES. The resultant rate constant agrees with the previous experimental result. By a kinetic analysis, it is proposed that the formation of $CH=CHC{\equiv}NH^{+{\bullet}}$ is favored near the dissociation threshold, while the formation of $CH=CHN{\equiv}CH^{+{\bullet}}$ is favored at high energies.

• Analytical Science and Technology
• /
• v.34 no.1
• /
• pp.17-22
• /
• 2021

In this study, flame retardant mixtures of decabromodiphenylethane (DBDPE) and Sb2O3 were analyzed using Fourier transform infrared (FT-IR) spectroscopy. The experimentally obtained wavenumbers of DBDPE and Sb2O3 were 1321 and 949 cm-1, respectively, whereas those obtained by theoretical calculation were 1370 and 818 cm-1, respectively. Strong correlation was observed between the mixing molar ratios and observed peak area ratios, suggesting that FT-IR analysis can be used to obtain relative amounts of the individual components of flame retardant mixture.

• Bulletin of the Korean Chemical Society
• /
• v.34 no.12
• /
• pp.3771-3776
• /
• 2013

1-Alkyl-3-methylimidazolium chloride-LiCl melts were prepared from the reaction of 1-alkyl-3-methylimidazolium chloride ([RMIm]Cl; R=allyl or n-butyl) and lithium chloride, and their ability to dissolve cellulose was evaluated. The solubility of cellulose was greatly increased to 320% when [RMIm]Cl was replaced by [RMIm][$LiCl_2$]. Dissolved cellulose in LiCl/[RMIm]Cl melts was successfully regenerated by adding water and LiCl/[RMIm]Cl melts were easily recovered by removing water. As supported by the computational results, the higher solubility of cellulose in [RMIm][$LiCl_2$] can be ascribed to the increased bond distance between anion and C(2)-H of the imidazolium ring compared with that in [RMIm]Cl, thereby resulting in the increased interaction between $[LiCl_2]^-$ and the hydroxyl groups of cellulose.

• Bulletin of the Korean Chemical Society
• /
• v.34 no.2
• /
• pp.465-469
• /
• 2013

Proton transfer reaction is one of the most fundamental processes in chemistry and life science. Excited state intramolecular proton transfer (ESIPT) has been studied as a model system of the proton transfer, since it can be conveniently initiated by light. We report ESIPT reaction dynamic of 1-hydroxy-anthraquione (1-HAQ) in solution by highly time-resolved fluorescence. ESIPT time of 1-HAQ is determined to be $45{\pm}10$ fs directly from decay of the reactant fluorescence and rise of the product fluorescence. High time resolution allows observation of the coherent vibrational wave packet motion in the excited state of the reaction product tautomer. The coherently excited vibrational mode involves large displacement of the atoms, which shortens the distance between the proton donor and the acceptor. With the theoretical analysis, we propose that the ESIPT of 1-HAQ proceeds barrierlessly with assistance of the skeletal vibration, which in turn becomes excited coherently by the ESIPT reaction.

• Journal of Internet Computing and Services
• /
• v.20 no.6
• /
• pp.85-93
• /
• 2019

Computational Science and Engineering is a convergence study that understands and solves complex problems such as science, engineering, and social phenomena through modeling using computing resources. Computational science and engineering combines algorithms, computational and informatics, and infrastructure. The importance of computational science is increasing with the improvement of computer performance and the development of large data processing technology. In Korea, Korea Institute of Science and Technology Information (KISTI) has been developing national computational science engineering software and utilization technology by combining basic science and computing technology through EDISON project. The EDISON project builds an open EDISON platform and integrates and services information systems in seven areas of computational science and engineering (computational thermal fluids, nanophysics, computational chemistry, structural dynamics, computational design, and computational medicine). Using this, we have established a web-based curriculum to lay the groundwork for fostering scientific talent and commercializing computational science and engineering software. The purpose of this study is to derive the quality characteristic factors of computational science platform and to empirically examine the effect on user satisfaction. This paper examines how the quality characteristics of information systems, the computational science engineering platform, affect the user satisfaction by modifying the research questions according to the propensity of the computational science platform by referring to the success factors of DeLone and McLean's information system. Based on the results of this study, we will suggest strategic implications for platform improvement by searching the priority of quality characteristics of computational science platform.

• Bulletin of the Korean Chemical Society
• /
• v.28 no.10
• /
• pp.1705-1708
• /
• 2007

Geometric manipulation of molecules is an essential elementary component in computational modeling programs for molecular structure, stability, dynamics, and design. The computational complexity of transformation of internal coordinates to Cartesian coordinates was discussed before.1 The use of rotation matrices was found to be slightly more efficient than that of quaternion although quaternion operators have been widely advertised for rotational operations, especially in molecular dynamics simulations of liquids where the orientation is a dynamical variable.2 The discussion on computational efficiency is extended here to a more general case in which bond angles and sidechain torsion angles are allowed to vary. The algorithm of Thompson3 is derived again in terms of quaternions as well as rotation matrices, and an algorithm with optimal efficiency is described. The algorithm based on rotation matrices is again found to be slightly more efficient than that based on quaternions.

• 한국전산유체공학회:학술대회논문집
• /
• 1998.05a
• /
• pp.117-122
• /
• 1998

A numerical study is carried out to investigate the transient process of combustion phenomena associated with hypersonic propulsion devices. Reynolds averaged Navier-Stokes equations for reactive flows are used as governing equations with a detailed chemistry mechanism of hydrogen-air mixture and two-equation SST turbulence modeling. The governing equations are discretized by a high order accurate upwind scheme and solved in a fully coupled manner with a fully implicit time accurate method. At first, oscillating shock-induced combustion is analyzed and the comparison with experimental result gives the validity of present computational modeling. Secondly, the model ram accelerator experiment was simulated and the results show the detailed transient combustion mechanisms. Thirdly, the evolution of oblique detonation wave is simulated and the result shows transient and final steady state behavior at off-stability condition. Finally, shock wave/boundary layer interaction in combustible mixture is studied and the criterion of boundary layer flame and oblique detonation wave is identified.

• Bulletin of the Korean Chemical Society
• /
• v.33 no.3
• /
• pp.848-854
• /
• 2012

We have studied the oligomerization of a fibril-forming segment of ${\alpha}$-Synulcein using a replica exchange molecular dynamics (REMD) simulation. The simulation was performed with trimers and tetramers of a 12 amino acid residue stretch (residues 71-82) of ${\alpha}$-Synulcein. From extensive REMD simulations, we observed the spontaneous formation of both trimer and tetramer, demonstrating the self-aggregating and fibril-forming properties of the peptides. Secondary structure profile and clustering analysis illustrated that antiparallel ${\beta}$-sheet structures are major species corresponding to the global free energy minimum. As the size of the oligomer increases from a dimer to a tetramer, conformational stability is increased. We examined the evolution of simple order parameters and their free energy profiles to identify the process of aggregation. It was found that the degree of aggregation increased as time passed. Tetramer formation was slower than trimer formation and a transition in order parameters was observed, indicating the full development of tetramer conformation which is more stable than that of the trimer. The shape of free energy surface and change of order parameter distributions indicate that the oligomer formation follows a dock-and-lock process.

• Bulletin of the Korean Chemical Society
• /
• v.35 no.4
• /
• pp.1029-1035
• /
• 2014

The protolytic dissociation process of hydrochloric acid (HCl) and hydrofluoric acid (HF) is studied using the B3LYP and MP2 methods with the 6-311+G(d,p) basis set in the gas phase and in aqueous solution. To study the phenomena in detail, discrete and discrete/continuum models were applied by placing water molecules in various positions around the acid. The dissociation process was studied using the thermodynamic cycle involving the structures optimized both in the gas phase and in aqueous solution and was analyzed with two key energy factors, relaxation free energy (${\Delta}G_{Rex(g)}$) and solvation free energy (${\Delta}G_s$). Based on the results, we could understand the dissociation mechanism and wish to propose the best way to study acid dissociation process using the CPCM methodology in aqueous solution.

• Bulletin of the Korean Chemical Society
• /
• v.28 no.6
• /
• pp.959-964
• /
• 2007

The benzene complexes with dimethyl sulfur (DMS) and fluorinated DMS (FDMS) have been investigated using ab initio calculations. The natural bond orbital (NBO) charge population on S atom varies remarkably for different conformations of DMS and FDMS, which determines the possible binding modes for their benzene complexes. The electronegative substituent at the methyl group of DMS causes a significant change in the molecular electrostatic potential around the sulfur atom and changes the interaction mode with aromatic ring. It was found that the sulfur…π interaction mode does not occur in the DMS-benzene complex, while it does in the FDMS-benzene complex. Both B3LYP and MP2 methods provide reliable structures, while the interaction energy obtained by B3LYP is unreliable.