• 대한기계학회:학술대회논문집
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• 대한기계학회 2008년도 추계학술대회A
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• pp.948-954
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• 2008

In this study, vibrational characteristics of two nano-imprinting stages is analyzed and compared with respect to the methodology to support the upper-plate of the stage. The first type of the stage has three supporters at each corners of the stage and one thrust bearing at the center of the stage. The other type of the stage has four supporter in each corner of the stage without a thrust bearing. The FEM software with flexible modeling is used for the normal mode analysis. The result depicts the difference of vibrational characteristics caused by the difference of support methods. The design criteria for the precision nano-imprinting stage is also discussed.

• Bulletin of the Korean Chemical Society
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• 제28권2호
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• pp.235-240
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• 2007

Molecular structures were optimized for the 1,3-diethoxycalix[4]crown-5-ether (2) in the various isomers and their potassium-ion complexes by using B3LYP/6-31+G(d,p)//B1LYP/6-31G(d,p) method after ab initio RHF/6-31G calculation. The cone-shaped isomer of 2 with cr-binding mode has shown the strongest binding efficiency among the six different complexes attributed to seven electrostatic interactions between the potassium cation and the oxygen atoms of crown-5-ether and ethoxy groups of the host (2). The vibrational spectra of 2 and its K+-complexes were obtained by restricted Hartree-Fock (RHF) calculations with the 6-31G basis set. The characteristic vibrational frequencies of various C-O-C stretching and bending motions are analyzed.

• Bulletin of the Korean Chemical Society
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• 제34권2호
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• pp.553-557
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• 2013

The stretching vibration of OH of ice Ih is studied by Car-Parrinello molecular dynamics in regarding the effect of mixed H/D contamination while the vibrational spectrum is considered by velocity-velocity autocorrelations of the sampled ensemble. When hydrogen atoms are immersed randomly into the deuterated ice, a typical vibrational frequency of OH stretching mode is observed to be similar to that from the pure $H_2O$ ice. When focusing on the correlation of isolated neighboring OH stretching, a narrower and blue shifted peak is observed at the high frequency range as a result of the screening from the complex many body correlations by $D_2O$ environment. It is also specifically related to the symmetric intermolecular correlations between neighboring OH stretching modes. More enhanced high frequency range can be explained by the expansion of such two body correlations to collective many body correlations among all possible OH stretching modes. This contribution becomes important when it involves in chemical interactions via excitation of such vibrational states.

• 대한화학회지
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• 제42권2호
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• pp.161-171
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• 1998

알켄-오존 반응에서 생성된 중간 생성물로써 primary ozonide (POZ),secondary ozonide (SOZ)그리고 carbonyl oxide의 분자구조, vibrational frequencies그리고 infrared(IR)스펙트럼의 세기 등에 대한 이론적 연구를 high level ab initio 양자역학적 방법(CISD,CCSD)을 사용하여 수행하였다. 일반적으로, polarization function은 결합각과 결합길이를 감소시키는 경향을 보였고 반면, electron correlation effect는 결합길이와 결합각을 약간 증가시키는 경향을 보이고 있다. Carbonyl oxide의 분자구조는 zwitterionic form이 diradical form보다 더 안정한 것으로 예측되었으며, 두 형태의 에너지는 차이는 TZ2P CISD level에서 약 22.4 kcal/mol인 것으로 계산되었다. 또한, POZ과 SOZ의 분자구조 및 harmonic vibrational frequencies들을 실험결과와 비교 분석하였으며 IR세기에 근거하여 각 vibrational mode를 assign 하였다.

• 한국소음진동공학회논문집
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• 제11권6호
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• pp.181-192
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• 2001

The power flow analysis (PFA) has been performed to analyze the vibration of coupled plates excited by a point force in an arbitrary direction. The point force generates the out-of-plane vibration associated wish flexural waves and the in-plane vibration associated with longitudinal and shear waves. The energy governing equation for each type of waves was introduced and solved to Predict the vibrational energy density and intensity generated by the out-of-plane and in-plane components of the point force in an arbitrary direction. The wave transmission approach was used to consider the mode conversion at the joint of the coupled plates. Numerical results for vibrational energy density and intensity on the coupled plates were presented. Comparison of the results by PFA with exact results showed that PFA can be an effective tool to predict the spatial variation of the vibrational energy and intensity on the coupled plates at high frequencies.

• Bulletin of the Korean Chemical Society
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• 제23권2호
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• pp.253-261
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• 2002

Vibrational properties of ferrocyanide complex ion, $[Fe(CN)_6]^{4-}$ , have been studied based on the force constants obtained from the density functional calculations at B3LYP/$6-31G^{\ast\ast}$ level by means of the normal mode analysis using new bond angle and linear angle internal coordinates recently developed. Vibrations of ferrocyanide were manipulated by twenty-three symmetry force constants. The angled bending deformations of C-Fe-C, the linear bending deformations of Fe-C${\equiv}$N and the stretching vibrations of Fe-C have been quantitatively assigned to the calculated frequencies. The force constants in the internal coordinates employed in the modified Urey-Bradley type potential were evaluated on the density functional force field applied, and better interaction force constants in the internal coordinates have been proposed. The valence force constants in the general quadratic valence force field were also given. The stretch-stretch interaction and stretch-bending interaction constants are not sensitive to the geometrical displacement in the valence force field.

• Bulletin of the Korean Chemical Society
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• 제30권12호
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• pp.3039-3044
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• 2009

We report the first electric field dependence IR spectra of three cytosine tautomers solvated in helium nanodroplets. By using an electric field dependence on the three lowest energy tautomers of cytosine and ab initio calculations, we are able to measure the vibrational transition moment angles (VTMAs), specifically for the $NH_2$ symmetric stretch (SS) mode in this study, with more precision; thus we have reassigned the previous $NH_2$ (SS) VTMA of 74$^{\circ}$ for the C1 tautomer to 85$^{\circ}$, which the latter is in excellent agreement with the ab initio value. Nonplanarity of the three lowest energy tautomers of cytosine has been investigated by measuring the VTMA of each vibrational mode for the tautomers.

• Steel and Composite Structures
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• 제25권6호
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• pp.649-661
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• 2017

This paper is motivated by the lack of studies in the technical literature concerning to the influence of carbon nanotubes (CNTs) waviness and aspect ratio on the vibrational behavior of functionally graded nanocomposite annular sector plates resting on two-parameter elastic foundations. The carbon nanotube-reinforced (CNTR) plate has smooth variation of CNT fraction based on the power-law distribution in the thickness direction, and the material properties are also estimated by the extended rule of mixture. In this study, the classical theory concerning the mechanical efficiency of a matrix embedding finite length fibers has been modified by introducing the tube-to-tube random contact, which explicitly accounts for the progressive reduction of the tubes' effective aspect ratio as the filler content increases. Parametric studies are carried out to highlight the influence of CNTs volume fraction, waviness and aspect ratio, boundary conditions and elastic foundation on vibrational behavior of FG-CNT thick sectorial plates. The study is carried out based on three-dimensional theory of elasticity and in contrary to two-dimensional theories, such as classical, the first- and the higher-order shear deformation plate theories, this approach does not neglect transverse normal deformations. The annular sector plate is assumed to be simply supported in the radial edges while any arbitrary boundary conditions are applied to the other two circular edges including simply supported, clamped and free. For an overall comprehension on 3-D vibration of annular sector plates, some mode shape contour plots are reported in this research work.

• 소음진동
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• 제9권5호
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• pp.928-935
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• 1999

Vertical pumps are widely used owing to the fact that they occupy small floor space. In this type of pumps, however, the vibrational problems are very important, since, in many cases, they have less stiffness in comparison with lateral pumps. This study presents a simple solution method for calculating the natural frequencies and modes of vertical pumps. In this study, a mode of a vertical pump was developed and the nondimensional parameters for the vibrational characteristics of it were determined. Added mass was calculated for the effects of water and the transfer matrix method was used.

• Bulletin of the Korean Chemical Society
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• 제27권6호
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• pp.881-885
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• 2006

We have employed a technique of corona excited supersonic expansion to generate electronically excited but jet-cooled o-tolunitrile. The vibronically well-resolved emission spectrum of the jet-cooled o-tolunitrile in the $S_{1}\rightarrow S_{0}$ transition was recorded in the uv region using a Fourier transform spectrometer equipped with a Quartz-uv beam splitter. The electronic transition and vibrational mode frequencies in the ground electronic state were accurately determined from the analysis of the spectra observed.