• Bulletin of the Korean Chemical Society
• /
• 제24권6호
• /
• pp.703-711
• /
• 2003

We have theoretically studied the nonadiabatic transitions among the five lower states with the Ω=$1_u$ symmetry ($1_u^{(1)} to 1_u^{(5)}$) in the photodissociation of Cl₂, Br₂, and I₂by using the spin-orbit configuration interaction (SOCI) method and the semiclassical time-dependent coupled Schrodinger equations. From the configuration analyses of the SOCI wavefunctions, we found that the nonadiabatic transition between $1_u^{(2)}$ and $1_u^{(1)}$ is a noncrossing type, while that between $1_u^{(3)}$ and $1_u^{(4)}$ is a crossing type for all the molecules. The behavior of the radial derivative coupling element between $1_u^{(1)}$ and $1_u^{(2)}$ and that between $1_u^{(3)}$ and $1_u^{(4)}$ is analyzed in detail. In Cl₂, nonadiabatic transitions can take place even between the states correlating to different dissociation limits, while in Br₂ and I₂, with the usual photon energies e.g. less than 20 eV, nonadiabatic transitions occur only between the states correlating to the same dissociation limits, reflecting the different magnitudes of the spin-orbit interactions.

• 한국근적외분광분석학회:학술대회논문집
• /
• 한국근적외분광분석학회 2001년도 NIR-2001
• /
• pp.3101-3101
• /
• 2001

Near Infrared spectroscopy (NIR) used on human skin measurement was explored in the past decade. Many publications in different journals and magazines discussed the feasibility of the NIR technique for cosmetic product property studies. Based upon the results of pioneers, we have pursued some work of the NIR instrument coupled with a probe module for skin measurement in vivo and vitro. In part I of this paper, the specific Near Infrared spectroscopy instrument stability, human subject conditions and other parameters, which could affect the measurements reproducibility are discussed. Second derivative NIR spectra and Principle Components Analysis (PCA) are utilised for data interpretation. In part II of this paper, the relationship of human skin moisture and ageing, the gender information and finally, the discovery of penetration depth of NIR incident light on skin are reported. A theoretical penetration depth calculation equation is proposed. In part III, the study results of a couple of commercial skin care products effect will be described. The skin lotions were applied on human skin (in vivo) in order to exam the NIR feasibility to monitor the changes of moisture level. The results are consistently positive. From our primary study, it can conclude that the NIR is potentially a very powerful instrument for skin condition diagnostics, either for cosmetic and/or for medication purposes.

• Bulletin of the Korean Chemical Society
• /
• 제35권3호
• /
• pp.933-937
• /
• 2014

A derivative of Mycobacterium bovis Bacillus Calmette-Guerin (BCG) has been used for the preparation of tuberculosis vaccines. To establish a Korean tuberculosis vaccine derived from BCG-Pasteur $1173P_2$, genome sequencing of a BCG-Korea strain was completed by Joung and coworkers. A comparison analysis of the genome sequences of the BCG-Pasteur $1173P_2$ and BCG-Korea strains showed marginal increases in the total genome length (~0.05%) and the number of genes (~4%) in the BCG-Korea genome. However, how the genomic changes affect the BCG-Korea protein expression levels remains unknown. Here, we provide evidence of the proteomic alterations in the BCG-Korea strain by using a SWATH-based mass spectrometric approach (Sequential Window Acquisition of all THeoretical mass spectra). Twenty BCG proteins were selected by top-rank identification in the BCG proteome analysis and the proteins were quantified by the SWATH method. Thirteen of 20 proteins showing significant changes were enough to discriminate between the two BCG proteomes. The SWATH method is very straightforward and provides a promising approach owing to its strong reliability and reproducibility during the proteomic analysis.

• Kyungpook Mathematical Journal
• /
• 제48권4호
• /
• pp.665-684
• /
• 2008

Runge-Kutta-Nystr$\"{o}$m (RKN) methods provide a popular way to solve the initial value problem (IVP) for a system of ordinary differential equations (ODEs). Users of software are typically asked to specify a tolerance ${\delta}$, that indicates in somewhat vague sense, the level of accuracy required. It is clearly important to understand the precise effect of changing ${\delta}$, and to derive the strongest possible results about the behaviour of the global error that will not have regular behaviour unless an appropriate stepsize selection formula and standard error control policy are used. Faced with this situation sufficient conditions on an algorithm that guarantee such behaviour for the global error to be asympotatically linear in ${\delta}$ as ${\delta}{\rightarrow}0$, that were first derived by Stetter. Here we extend the analysis to cover a certain class of ODEs with low-order derivative discontinuities, and the class of ODEs with constant delays. We show that standard error control techniques will be successful if discontinuities are handled correctly and delay terms are calculated with sufficient accurate interpolants. It is perhaps surprising that several delay ODE algorithms that have been proposed do not use sufficiently accurate interpolants to guarantee asymptotic proportionality. Our theoretical results are illustrated numerically.

• Macromolecular Research
• /
• 제12권5호
• /
• pp.443-450
• /
• 2004

We have studied the effects that inorganic zeolite powder have on structurally different copolymer [poly(propylene-co-ethylene)] and terpolymer [poly(propylene-co-ethylene-co-l-butene)] systems and the possibility of preparing suitable porous composite films. The impact strength and yield stress of the composites did not improve upon any further loading of zeolite, but the modulus increased gradually with respect to the filler loading. The experimental modulus of each of the two systems was compared with theoretical models. We performed a morphological study of the filler mixing efficiency and image analysis. The number-, weight-, and z-average air hole diameters were compared with respect to the draw ratio as well as the zeolite loading. The experimental results suggest that these two matrices can provide a new choice for preparing future multiphase polymeric porous films by stretching them unidirectionally. In particular, we suggest that a 40 wt% zeolite loading at a draw ratio of 4 is useful for porous film applications.

• 한국해안해양공학회지
• /
• 제5권3호
• /
• pp.204-211
• /
• 1993

Laplace 방정식을 Green 공식으로 해석한 경계요소법을 이용하여 수치수조에서 비선형파를 재현하였다. 미지수는 유체영역의 경계에 설정한 각 절점에서의 속도포텐셜과 수면변위이며 이를 구하기 위하여 지배방정식과 자유수면 경계조건을 기본식으로 하는 연립 1차방정식을 구성하였다. 동력학적 자유수면 경계조건에서 속도의 제곱항을 고려하였으며 자유수면 경계에서 속도포텐셜의 연직변화를 고려하여 이의 시간미분을 계산하였다. 본 수치모델을 이용하여 고립파와 Stokes의 2차 파낭을 재현한 결과, 이론치와 매우 잘 일치함을 확인하였다.

• Journal of Advanced Marine Engineering and Technology
• /
• 제19권1호
• /
• pp.28-35
• /
• 1995

The fluid flow for a energy transfer is essential for the design and operation of power plants, petrochemical plants and ships including a process. When the operating conditions of a plant are changed or any transitional event occured, the flow controls of a fluid must be performed to follow the new operating state or mitigate the results of a event. Generally these flow controls to accommodate the new operating state of a plant are made by the use of various valves. The refore the design of valves and the related techniques are very important to the system and component designs. However the system and component design are not familiar with the practical theory of the valve since the derivative procedures of the flow equations in a valve are difficult and it is not easy to found the theoretical foundamentals and informations about the design of a valve from the present references. In this study the flow equations applicable to a valve for liquid are theoretically derived in detail. And the definition of valve reynolds number and its boundary values between the tubulent and laminar flow is described compared with the values of a circular pipe flow.

• Bulletin of the Korean Chemical Society
• /
• 제31권12호
• /
• pp.3553-3560
• /
• 2010

A new hydrazone derivative compound has been synthesized and characterized by IR, $^1H$-NMR, $^{13}C$-NMR and UV-vis. spectroscopy techniques, elemental analysis and single-crystal X-ray diffraction (XRD). The new compound crystallizes in monoclinic space group C2/c. In addition to the crystal structure from X-ray experiment, the molecular geometry, vibrational frequencies and frontier molecular orbitals analysis of the title compound in the ground state have been calculated by using the HF/6-31G(d, p), B3LYP/6-311G(d, p) and B3LYP/6-31G(d, p) methods. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the observed experimental bands. To determine conformational flexibility, molecular energy profile of (1) was obtained by semi-empirical (AM1) calculation with respect to a selected degree of torsional freedom, which was varied from $-180^{\circ}$ to $+180^{\circ}$ in steps of $10^{\circ}$. Molecular electrostatic potential of the compound was also performed by the theoretical method.

• Journal of Power Electronics
• /
• 제18권6호
• /
• pp.1780-1790
• /
• 2018

Voltage feed-forward control (VFFC) is widely used in LCL-type grid-tied inverters due to its advantages in terms of disturbance rejection performance and fast dynamic response. However, VFFC may worsen the stability of inverters under weak grid conditions. It is revealed in this paper that a large phase-lag in the low-frequency range is introduced by VFFC, which reduces the phase margin significantly and leads to instability. To address this problem, a novel virtual-impedance-based control, where a phase-lead is introduced into the low-frequency area to compensate for the phase lag caused by VFFC, is proposed to improve system stability. The proposed control is realized with a high-pass filter, without high-order-derivative components. It features easy implementation and good noise immunity. A detailed design procedure for the virtual impedance control is presented. Both theoretical analysis and experimental results verify the effectiveness of the control proposed.

• Bulletin of the Korean Chemical Society
• /
• 제22권1호
• /
• pp.25-29
• /
• 2001

Nucleophilic substitution reactions of O-imidomethyl derivatives of phenols with OH- were studied theoretically using the semiempirical AM1 and Solvation Model 2.1 (SM2.1) methods in the gas phase and aqueous solution, respectively. In the gas phase, the two reaction paths, in which the imide (1a) or phenol (1b) is functioning as a leaving group, can occur competitively. In contrast, in aqueous solution, path (1b) becomes more favorable than (1a) because the transition states (TS) of path (1b) are more stabilized by solvent. Differences in solvation energies are caused by the structural differences of TS, i.e., the TS via path (1b) is more dissociative than that via path (1a). Therefore we conclude that the solvent effects play an important role in the hydrolysis of O-imidomethyl derivatives of phenols. However, reactivity is dependent on the acidities of both the imide and the phenol fragments since the ρz values vary progressively from 4.2 (Z' = I) to 2.5 (Z' = IV) as the acidities of imide increase. These are in good agreement with the experimental results.