• Journal of the Korean Chemical Society
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• v.64 no.6
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• pp.334-344
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• 2020

The adsorption of various atmospheric harmful gases (COx, NOx, SOx) on graphene-like Germanene 2D sheet was theoretically investigated using density functional theory(DFT) method. The structures were fully optimized at the B3LYP/cc-pvDZ and CAM-B3LYP/cc-pvDZ levels of theory and confirmed to be a local minimum by the calculation of the harmonic vibrational frequencies. The adsorptions of gases on the Germanene sheet were predicted to be a physisorption process for CO, CO2, NO, and SO2 gases but to be a chemisorption process for NO2, SO, and SO2 gases.

• Journal of Korea Foundry Society
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• v.13 no.5
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• pp.462-475
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• 1993

A numerical analysis on the microstructural evolutions of microcellular and cellular ${\alpha}-aluminum$ phase in the gas-atomized Al-8wt. pct droplets was represented. The 2-dimensional non-Newtonian heat transfer and the dendritic growth theory in the undercooled melt were combined under the assumptions of a point nucleation on droplet surface and the macroscopically smooth solid-liquid interface enveloping the cell tips. It reproduced the main characteristic features of the reported microstructures quite well. It predicted a considerable volume fraction of segregation-free region in a droplet smaller than $l0{\mu}m$ if an initial undercooling larger than 100K is given. The volume fractions of the microcellular region($g_A$) and the sum of the microcellular and cellular region($g_a$) were predicted as functions of the heat transfer coefficient, h and initial undercooling, ${\triangle}T$. It was shown that $g_A$ and $g_a$, in the typical gas-atomization processes with $h=0.1-1.0W/cm^2K$, are dominated by ${\triangle}T$ and h, respectively, but for h larger than $4.0W/cm^2K$, a fully microcellular structure can be obtained irrespective of the initial undercooling.

• Journal of the Korean Chemical Society
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• v.21 no.1
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• pp.23-31
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• 1977

For the metal complex of $d^1$ configuration with the octahedrally coordinated ligands, the crystal field parameter, 10Dq, is calculated from first principles within the framework of the crystal field theory. With the point charge model, the configuration interaction is introduced by use of the Shull-L$\"{o}$wdin functions. Through the Integral Hellmann-Feynman Theorem, the higher order effect is visualized. It is found that the higher order effect on 10Dq is about $50{\%}$ of the first order effect. Since 3d function is angularly undistorted and radially equally distorted in $E_g\;and\;T_{2g}$ states, due to the octahedral potential, the calculated 10Dq is still the unique parameter for the splitting.

• Journal of Magnetics
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• v.16 no.2
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• pp.192-195
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• 2011

The phase transition of vortex matter from solid to liquid was studied in iron-based superconductors. Based on the traditional vortex glass theory, we have examined the magnetoresistivity data of iron-based superconductors using our extended thermal activation model: $\rho(B,T)=\rho((T-T_g(B))/(T_c(0)-T_g(B)))^{v(z-1)}$. We predict that the magnetic field-dependent area S + $S_0$ which integrates $\rho$ with T is proportional to $B^{\beta}$, where ${\beta}$ is the vortex glass transition exponent. From our calculation, the vortex glass transition exponent is 0.33, close to the exponent of area $S_0$ + S is 0.31 in $SmO_{0.9}F_{0.1}FeAs$; the exponent of area S is 0.63, which is close to the irreversibility line exponent 2/3. Both of the results show the validity of our model. In addition, our model is shown to be effective in describing irreversibility behavior in layered superconductors.

• Journal of the Korean Chemical Society
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• v.24 no.4
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• pp.280-287
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• 1980

The interactions of chemical carcinogens, such as polycyclic aromatic hydrocarbons, dimethylaminoazobenzene (DAB) and its derivatives and heterocyclic compounds with tissue components, especially with deoxyribonucleic acid (DNA), were examined by means of simple Huckel method. Assuming that the formations of a loose molecular complex between the carcinogens and the tissue components are the first step of chemical carcinogenesis, the most proble orientation between the chemical carcinogens and adenine-thymine (A=T) pair or guanine-cytosine $(G\equivC)$ pair is determined. It has been found that, in the case of the formation of molecular complex between chemical carcinogens and A=T pair, the two atoms of K-region of the carcinogens and the atom of L-region in the proximity of their K-region are combined correspondingly with C-l' carbon atom in the sugar that is attached to thymine, N-1 nitrogen atom and C-5 carbon atom in the thymine part of A=T pair, while, in the case of that between the carcinogens and $G\equivC$ pair, the above three atoms of the carcinogens are combined correspondingly with C-8 carbon atom, N-9 nitrogen atom and N-3 nitrogen atom in the guanine part of $G\equivC$ pair.

• 한국전산유체공학회:학술대회논문집
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• 2004.03a
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• pp.119-125
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• 2004

Unsteady nonlinear wave motions on the free surface over a plane beach of constant slope are numerically simulated using a finite difference method in rectangular grid system. Two-dimensional Navier-Stokes equations and the continuity equation are used for the computations. Irregular leg lengths and stars are employed near the boundaries of body and free surface to satisfy the boundary conditions. Also, the free surface which consists of markers or segments is determined every time step with the satisfaction of kinematic and dynamic free surface conditions. Moreover, marker-density method is also adopted to allow plunging jets impinging on the free surface. The second-order Stokes wave theory and solitary wave theory are employed for the generation of waves on the inflow boundary. For the simulation of wave breaking phenomena, the computations are carried out with the plane beach of constant slope in surf zone. The results are compared with each other. The marker-density method is better then the hybrid method. Also they are compared with other existing experimental results. The Agreement between the experimental data and the computation results is good.

• Journal of Electrical Engineering and Technology
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• v.8 no.3
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• pp.544-558
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• 2013

This paper proposes a simplified and efficient control scheme for Unified Power Quality Conditioner (UPQC) based on three-level (NPC) inverter capable to mitigate source current harmonics and compensate all voltage disturbances perturbations such us, voltage sags, swells, unbalances and harmonics. The UPQC is designed by the integration of series and shunt active filters (AFs) sharing a common dc bus capacitor. The dc voltage is maintained constant using proportional integral voltage controller. The shunt and series AF are designed using a three-phase three-level (NPC) inverter. The synchronous reference frame (SRF) theory is used to get the reference signals for shunt and the power reactive theory (PQ) for a series APFs. The reference signals for the shunt and series APF are derived from the control algorithm and sensed signals are injected in tow controllers to generate switching signals for series and shunt APFs. The performance of proposed UPQC system is evaluated in terms of power factor correction and mitigation of voltage, current harmonics and all voltage disturbances compensation in three-phase, three-wire power system using MATLAB-Simulink software and SimPowerSystem Toolbox. The simulation results demonstrate that the proposed UPQC system can improve the power quality at the common connection point of the non-linear load.

• Smart Structures and Systems
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• v.3 no.4
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• pp.439-454
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• 2007

In this paper a damage imaging technique using pre-stack migration is developed using Lamb (guided) wave propagation in composite structures for imaging multi damages by both numerical simulations and experimental studies. In particular, the paper focuses on the experimental study using a finite number of sensors for future practical applications. A composite laminate with a surface-mounted linear piezoelectric ceramic (PZT) disk array is illustrated as an example. Two types of damages, one straight-crack damage and two simulated circular-shaped delamination damage, have been studied. First, Mindlin plate theory is used to model Lamb waves propagating in laminates. The group velocities of flexural waves in the composite laminate are also derived from dispersion relations and validated by experiments. Then the pre-stack migration technique is performed by using a two-dimensional explicit finite difference algorithm to back-propagate the scattered energy to the damages and damages are imaged together with the excitation-time imaging conditions. Stacking these images together deduces the resulting image of damages. Both simulations and experimental results show that the pre-stack migration method is a promising method for damage identification in composite structures.

• Journal of the Korean Society of Safety
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• v.21 no.2 s.74
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• pp.22-28
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• 2006

This paper presents assessment of possibility on the human risk for the electromagnetic field of unbalanced two coupled three-phase transmission line using fuzzy theory. Three phase load flow program was developed which employed a Newton-Raphson method as a tool to analyze system unbalanced. This research presents a method of handling two coupled three phase transmission system unbalance analysis and unbalanced power demand as a function of voltages. As the results of case study, in case of 345[kV] T/L, the electric field intensity was 10.9540[kV/m], magnetic field intensity was 0.2567[G] in severest case. The results showed that the membership of a proposition fuzzy '10.9540 [kV/m] is hazardous' is 0.6349. As the analytic results using the fuzzy qualifier term, the membership in case of very false is 0.1379 and fairly false is 0.6124, respectively. In assessment of fuzzy measure possibility for the electromagnetic field, this paper used probability of fuzzy arid measure of fuzziness technique.

• Proceedings of the Korean Biophysical Society Conference
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• 2003.06a
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• pp.74-74
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• 2003

We report here the results on N-acetyl-N'-methylamide of oxazolidine (Ac-Oxa-NHMe) calculated using the ab initio molecular orbital method with the self-consistent reaction field (SCRF) theory at the HF level of theory with the 6-3l+G(d) basis set. The displacement of the $\square$-CH$_2$ group in proline ring by oxygen atom has affected the structure of proline, cis$\^$∼/ trans equilibrium, and rotational barrier. The up-puckered structure is found to be prevalent for the trans conformers of the Oxa amide. The higher cis populations of the Oxa amide can be interpreted due to the longer distance between the acetyl methyl group and the 5-methylene group of the ring for the trans conformer of the Oxa amide than that of the Pro amide. The changes in charge of the prolyl nitrogen and the decrease in electron overlap of the C$\^$∼/ N bond for TS structures seem to play a role in lowering rotational barriers of the Oxa amide compared to that of the Pro amide. The calculated preferences for cis conformers in the order of Oxa > Pro amides and for trans-to-cis rotational barriers in the order of Pro > Oxa amide in water are consistent with experimental results on Oxa-containing peptides. The pertinent distance between the prolyl nitrogen and the N$\^$∼/ H amide group to form a hydrogen bond might indicate that this intramolecular hydrogen bond could contribute in stabilizing the TS structures of Oxa and Pro amides and play a role in prolyl isomerization.