• Journal of the Korea Academia-Industrial cooperation Society
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• v.19 no.7
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• pp.95-104
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• 2018

The structures and energies of the anhydrate and hydrate (hydrate rate: h of 1) states of L-alanine (LA) and glycine (G) were calculated by quantum chemical calculations (QCCs) using B3LYP/6-31G(d,p) for four types of conformers (${\beta}$-extended: ${\Phi}/{\Psi}=t-/t+$, $PP_{II}$: g-/t+, $PP_{II}$-like: g-/g+, and ${\alpha}$-helix: g-/g-). In LA and G, which have an imino proton (NH), three conformation types of ${\beta}$-extended, $PP_{II}$-like, and ${\alpha}$-helix were obtained, and water molecules were inserted mainly between the intra-molecular hydrogen bond of $CO{\cdots}HN$ in $PP_{II}$-like and ${\alpha}$-helix, and attached to the CO group in ${\beta}$-extended. In LA and G, $PP_{II}$-like conformers were most stable in the anhydrate and hydrate states, and the result for LA was different from some experimental and theoretical results from other studies reporting that the main stable conformation of alanine oligopeptide was $PP_{II}$. The formation pattern and stability of the conformation of the oligopeptide was strongly dominated by the presence/absence of intra-molecular hydrogen bonding of $CO{\cdots}HN$, or the presence/absence of an $NH_2$ group in the starting amino acid.

• Bulletin of the Korean Chemical Society
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• v.31 no.8
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• pp.2219-2222
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• 2010

A density functional theory (DFT) study of $CO_2$ adsorption on barium oxide (BaO) adsorbents is conducted to understand the chemical activity of the oxygen site on the BaO (100) surface. This study evaluated the adsorption energies and geometries of a single $CO_2$ molecule and a pair of $CO_2$ molecules on the BaO (100) surface. A quantum calculation was performed to obtain information on the molecular structures and molecular reaction mechanisms; the results of the calculation indicated that $CO_2$ was adsorbed on BaO to form a stable surface carbonate with strong chemisorption. To study the interactive $CO_2$ adsorption on the BaO (100) surface, a pair of $CO_2$ molecules was bound to neighboring and distant oxygen sites. The interactive $CO_2$ adsorption on the BaO surface was found to slightly weaken the adsorption energy, owing to the interaction between $CO_2$ molecules.

• ETRI Journal
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• v.21 no.4
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• pp.65-82
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• 1999

We present a calculation model for an improved quantitative theoretical analysis of electronic and optical properties of strained-piezoelectric[111] InGaAs/GaAs superlattices (SLs). The model includes a full band-coupling between the four important energy bands: conduction, heavy, light, and spin split-off valence bands. The interactions between these and higher lying bands are treated by the k ${\cdot}$ p perturbation method. The model takes into account the differences in the band and strain parameters of constituent materials of the heterostructures by transforming it into an SL potential in the larger band-gap material region. It self-consistently solves an $8{\times}8$ effective-mass $Schr{\ddot{o}}dinger$ equation and the Hartree and exchange-correlation potential equations through the variational procedure proposed recently by the present first author and applied to calculate optical matrix elements and spontaneous emission rates. The model can be used to further elucidate the recent theoretical results and experimental observations of interesting properties of this type of quantum well and SL structures, including screening of piezoelectric field and its resultant optical nonlinearities for use in optoelectronic devices.

• Bulletin of the Korean Chemical Society
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• v.31 no.9
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• pp.2588-2592
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• 2010

The potential energy surfaces (PESs) for the primary and secondary dissociations of the phenylarsane molecular ion (1a) were determined from the quantum chemical calculations using the G3(MP2)//B3LYP method. Several pathways for the loss of $H{\cdot}$ were determined and occurred though rearrangements as well as through direct bond cleavages. The kinetic analysis based on the PES for the primary dissociation showed that the loss of $H_2$ was more favored than the loss of $H{\cdot}$, but the $H{\cdot}$. loss competed with the $H_2$ loss at high energies. The bicyclic isomer, 7-arsa-norcaradiene radical cation, was formed through the 1,2 shift of an $\alpha$-H of 1a and played an important role as an intermediate for the further rearrangements in the loss of $H{\cdot}$ and the losses of $As{\cdot}$ and AsH. The reaction pathways for the formation of the major products in the secondary dissociations of $[M-H]^+$ and $[M-H_2]^{+\cdot}$. were examined. The theoretical prediction explained the previous experimental results for the dissociation at high energies but not the dissociation at low energies.

• Proceedings of the KIEE Conference
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• 2002.07c
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• pp.1515-1517
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• 2002

$MnO_2$ is used for the oxide electrode of electrochemical equipments because of its good electric conductivity and low oxygen overpotential. The effect of additives on the properties of $MnO_2$ has been investigated to enhance the electric conductivity and the stability in an acid solution. In this research, the effect of Ni addition on ${\beta}-MnO_2$ was studied by the theoretical quantum chemical method. The calculation was carried out by the discrete variation $X{\alpha}$ method, which is a sort of the first principle method and use Hatre-Fock-Slater approximation. The electron energy level, the density of state, the bond overlap population, the charge density distribution and the net ionic transfer between cations and anions were calculated and discussed. The used cluster model was $(Mn_{10}NiO_{44})^{-44}$.

• Journal of the Korean Institute of Telematics and Electronics A
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• v.30A no.3
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• pp.76-87
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• 1993

We present a self-consistent, 2-dimensional solution of the Poisson and Sch rodinger equation based on the finite difference method with a nonuniform mesh size for a AlGaAs/GaInAs/GaAs HEMT devide. During the interative self-consistent calculation, however, we calculate Schrodinger equation only a some region of device, not a fully region in order to save the moemory and the speed-up of computation, and then use the approximated data for the other region using by a interpolation method with a given values. Also we adopt the proper matrix transformation method that allows preservation of the symmetric, form of the discretized Schrodinger equation, even with the use of a nonumiform mesh size, therefor, can reduce the computation time. We calculate the wavefunction, eigenstates and the electron concentration uat channel layer nder the thermal equilibrium and the biased conditions, respectively. Also,these parameters are used to solve 2-dimensional tdistribution of potential in he entire region of device. It is proved that the method is very efficient in finding eigenstages extending over relatively large spatial area without loss of accuracy. So, it can be used rather easily in any sarbitrary modulation doped utucture.

• Nuclear Engineering and Technology
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• v.56 no.3
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• pp.1002-1012
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• 2024

To remove insoluble fission products, which could possibly cause reactor instability and significantly reduce heat transfer efficiency from primary system of molten salt reactor, a helium bubbling method is employed into a passive molten salt fast reactor. In this regard, two-phase flow behavior of molten salt and helium bubbles was investigated experimentally because the helium bubbles highly affect the circulation performance of working fluid owing to an additional drag force. As the helium flow rate is controlled, the change of key thermal-hydraulic parameters was analyzed through a two-phase experiment. Simultaneously, to assess the applicability of numerical model for the analysis of two-phase flow behavior, the numerical calculation was performed using the OpenFOAM 9.0 code. The accuracy of the numerical analysis code was evaluated by comparing it with the experimental data. Generally, numerical results showed a good agreement with the experiment. However, at the high helium injection rates, the prediction capability for void fraction of helium bubbles was relatively low. This study suggests that the multiphaseEulerFoam solver in OpenFOAM code is effective for predicting the helium bubbling but there exists a room for further improvement by incorporating the appropriate drag flux model and the population balance equation.

• Journal of the Mineralogical Society of Korea
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• v.24 no.4
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• pp.289-300
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• 2011

Atomistic origins of carbon solubility into silicates are essential to understand the effect of carbon on the properties of silicates and evolution of the Earth system through igneous and volcanic processes. Here, we investigate the atomic structure and NMR properties of dissolved carbon in enstatite using Raman spectroscopy and quantum chemical calculations. Raman spectrum for enstatite synthesized with 2.4. wt% of amorphous carbon at 1.5 GPa and $1,400^{\circ}C$ shows vibrational modes of enstatite, but does not show any vibrational modes of $CO_2$ or ${CO_3}^{2-}$. The result indicates low solubility of carbon into enstatite at a given pressure and temperature conditions. Because $^{13}C$ NMR chemical shift is sensitive to local atomic structure around carbon and we calculated $^{13}C$ NMR chemical shielding tensors for C substituted enstatite cluster as well as molecular $CO_2$ using quantum chemical calculations to give insights into $^{13}C$ NMR chemical shifts of carbon in enstatite. The result shows that $^{13}C$ NMR chemical shift of $CO_2$ is 125 ppm, consistent with previous studies. Calculated $^{13}C$ NMR chemical shift of C is ~254 ppm. The current calculation will alllow us to assign potential $^{13}C$ NMR spectra for the enstatite dissolved with carbon and thus may be useful in exploring the atomic environment of carbon.

• Journal of the Korean Vacuum Society
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• v.15 no.1
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• pp.103-109
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• 2006

A target for a high-brightness microfocus x-ray tube, which is based on carbon nanotubes (CNT) as electron source, is designed. The x-ray tube has the following specifications: brightness of $1\times10^{11}phs/s.mm^2. mrad^2$, spot size $\~5{\mu}m$, and average x-ray energy of $20\~40 keV$. In order to meet the specifications, the design parameters of the target, such as configuration, material, thickness of the target as well as the required beam current, were optimized using computer code MCNPX. The design parameters were determined from the calculation of both x-ray spectrum and intensity distribution for a transmission type configuration. For the thin transmission type target to withstand vacuum pressure and localized thermal loading, the structural stability and temperature distribution were also considered. The material of the target was selected as molybdenum(Mo) and the optimized thickness was $7.2{\mu}m$ to be backed by $150{\mu}m$ beryllium (Be). In addition, the calculations revealed that the maximum temperature of the transmission target can be maintained within the limits of stable operation.

• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.885-892
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• 2012

Energy transfer dynamics of excited vibrational energy of OH stretching bonds in liquid water is theoretically studied. With time-dependent vibrational Hamiltonian obtained from a mixed quantum/classical calculation, we construct a master equation describing the energy transfer dynamics. Survival probability predicted by the master equation is compared with numerically exact one and we found that incoherent picture of energy transfer is reasonably valid for long-time population dynamics. Within the incoherent picture, we assess the validity of independent pair approximation (IPA) often introduced in the theoretical models utilized in the analysis of experimental data. Our results support that the IPA is almost perfectly valid as applied for the vibrational energy transfer in liquid water. However, proper incorporation of radial and orientational correlations between two OH bonds is found to be critical for a theory to be quantitatively valid. Consequently, it is suggested that the Forster model should be generalized by including the effects of the pair correlations in order to be applied for vibrational energy transfer in liquid water.