• Journal of the Korean Chemical Society
• /
• v.59 no.5
• /
• pp.387-396
• /
• 2015

The DFT and ab initio calculations have been performed to elucidate hydrogen interaction of HOOO-(H₂O)_n (n=1~5) clusters. The optimized geometries, harmonic vibrational frequencies, and binding energies are predicted at various levels of theory. The trans conformer of HOOO monomer is predicted to be thermodynamically more stable than cis form at the CCSD(T) level of theory. For HOOO-(H₂O)_n clusters, the geometries are optimized at B3LYP/aug-cc-pVTZ and CAM-B3LYP/aug-cc-pVTZ levels of theory. The binding energy of HOOO-H₂O cluster is predicted to be 6.05 kcal/mol at the MP2//CAM-B3LYP/ aug-cc-pVTZ level of theory after zero-point vibrational energy (ZPVE) and basis set superposition error (BSSE) correction. The average binding energy per H₂O is increased according to adding a H₂O moiety in HOOO-(H₂O)_n clusters up to 7.2 kcal/mol for n=5.

• Journal of the Korean Chemical Society
• /
• v.61 no.6
• /
• pp.328-338
• /
• 2017

The density functional theory(DFT) and ab initio calculations have been applied to investigate hydrogen interaction of $H_2O_3(H_2O)_n$ clusters(n=1-5). The structures, IR spectra, and H-bonding energies are calculated at various levels of theory. The $trans-H_2O_3$ monomer is predicted to be thermodynamically more stable than cis form at the CCSD(T)/cc-pVTZ level of theory. For clusters, the geometries are optimized at the MP2/cc-pVTZ level of theory. The binding energy of $H_2O_3-H_2O$ cluster is predicted to be -6.39 kcal/mol at the CCSD(T)//MP2/cc-pVTZ level of theory after zero-point vibrational energy (ZPVE) and basis set superposition error (BSSE) correction. This result implies that $H_2O_3$ is a stronger proton donor(acid) than either $H_2O$ or $H_2O_2$. The average binding energies per $H_2O$ are predicted to be 8.25 kcal/mol for n=2, 7.22 kcal/mol for n=3, 8.50 kcal/mol for n=4, and 8.16 kcal/mol for n=5.

• Journal of the Computational Structural Engineering Institute of Korea
• /
• v.36 no.1
• /
• pp.57-65
• /
• 2023

A vibration response-based detection system was used to investigate the adhesive areas of single-lap joints using a nonlinear transformation approach for deep learning. In industry or engineering fields, it is difficult to know the condition of an invisible part within a structure that cannot easily be disassembled and the conditions of adhesive areas of adhesively bonded structures. To address these issues, a detection method was devised that uses nonlinear transformation to determine the adhesive areas of various single-lap-jointed specimens from the vibration response of the reference specimen. In this study, a frequency response function with nonlinear transformation was employed to identify the vibration characteristics, and a virtual spectrogram was used for classification in convolutional neural network based deep learning. Moreover, a vibration experiment, an analytical solution, and a finite-element analysis were performed to verify the developed method with aluminum, carbon fiber composite, and ultra-high-molecular-weight polyethylene specimens.

• Journal of the Korean Vacuum Society
• /
• v.19 no.4
• /
• pp.256-264
• /
• 2010

In this paper, a digital controller of magnetic bearing system for a high vacuum turbomolecular pump (TMP) is designed and examined. For stabilizing and providing damping in magnetic bearing, the digital PID controller is applied for each 5 control axes, and the inter-axis cross feedback controller is also applied to suppress low frequency vibration caused by gyroscopic moment of the rotor at high speed of rotation. The fabricated rotor-shaft has its first flexible natural frequency lower than maximum speed, about 614Hz, so the two lead filters are applied to increase damping of flexible mode. Notch filters with rotating frequency were selected to reduce vibration of the pump housing caused by unbalance load. The implemented controllers are verified by examination of frequency response and rotating test up to 40,000 rpm, which is higher than critical speed of backward flexible mode.

• Journal of the Korean Chemical Society
• /
• v.37 no.3
• /
• pp.302-308
• /
• 1993

Monolayers of calcium palmitate were deposited on a piezoelectric quartz crystal plate by the Langmuir-Blodgett(LB) technique, and it was found from frequency changes of the quartz crystal deposited LB films. The usual carbonyl absorbance at 1704 cm$^{-1}C$ was replaced by the split band in the 1540~1590 cm$^{-1}C$. The two absorptions at 1580 cm$^{-1}C$ and 1540 cm$^{-1}C$ were assigned to the antisymmetric stretching vibration of the calcium carboxylate group and the hydrated species due to the lowering carbonyl stretching frequency by hydrogen bonding$^1$ respectively. Besides, it was demonstrated by X-ray diffraction analysis. The swelling behaviour of LB films in water phase at 23$^{\circ}C$ was observed from the frequency change of the LB films deposited quartz crystal with time. Calcium palmitate LB films has been found to swell substantially in water without flaking, whereas hexadecanol LB films hardly swelled in water. Amount of swelling of calcium palmitate LB films was equivalent to 47 wt.${\%}$ of the dry LB films, which means that ca. 7 water molecules were incorporated per calcium palmitate amphiphile. Chemical structure of calcium palmitate LB film was estimated as [CH$_3$(CH$_2$)$_{14}$COO]$_2$Ca${\cdot}$XH$_2$O, and the hydration number was 1.

• Journal of the Korean Chemical Society
• /
• v.54 no.4
• /
• pp.387-394
• /
• 2010

The theoretical calculations for $B_nH_n$, $B_nH_{n+1}$, $B_nH_{n+2}$ (n = 3-6) have been considered at the B3LYP level of theory with the 6-311G$^*$ basis set. The optimized geometries, harmonic vibrational frequencies, and binding energies are evaluated to elucidate the thermodynamic stability and spectroscopic properties. The harmonic vibrational frequencies for the molecules considered in this study show all real numbers implying true minima and the binding energies are corrected using zero-point vibrational energies (ZPVE). The binding energies and average energies due to increasing of BH monomer are predicted.

• Journal of the Korean Chemical Society
• /
• v.48 no.3
• /
• pp.229-235
• /
• 2004

For the study of hydrogen bonding phenomenon of high energetic compounds, we have been carried out a theoretical calculations for the nitromethane with the program Gaussian-98. The calculations at levels of restricted BLYP/6-311++G(d,p), B3LYP/6-311++G(d,p) and MP2/6-311++G have been performed to obtain molecular structures, hydrogen bonding effects and vibrational spectra of nitromethane monomer and dimer. The results show nitromethane is favored to make two hydrogen bonds between molecules and the nitromethane dimer is more stable than the monomer about 15.2, 19.4 and 32.6 kJ/mol for the BLYP, B3LYP, and MP2 level calculations, respectively.

• Nuclear Engineering and Technology
• /
• v.11 no.1
• /
• pp.1-20
• /
• 1979

Neutron inelastic scattering studies on polycrystalline hydrates, NaBr-2$H_2O$ and BaCl$_2$-2$H_2O$ have been performed to observe librational modes. Assuming all observed peaks are from the $H_2O$ librational origin, the weighted frequency distribution functions are obtained by eliminating the contributions from the higher order processes. All of theoretical frequencies obtained using FG matrix method are dus to highly mixed modes, and therefore the modes identified as significant $H_2O$ librationat modes from their large potential energy distributions are assigned to the observed peaks. The H-bond interactions are estimated using a modified Lippincott Schroeder potential function, and the applicability of the potential function to the H-bond with highly bent or bifurcated configuration is examined on the basis of the shape of $H_2O$ librational potential energies. Some discussions are given on the usefulness of introducing O-H…Y bending terms in addition to the H…Y stretching in similar frequency calculation in order to obtain more information on the nature of H-bond. Also the purity and symmetry properties of the $H_2O$ librational modes are discussed using group theoretical analyses.

• Composites Research
• /
• v.32 no.2
• /
• pp.113-119
• /
• 2019

The objective of this research is to study the mechanical and vibration characteristics of vibration damping aluminum panels for automotive parts. For this purpose, the test and simulation results of aluminum-resin hybrid materials and aluminum sheet materials were compared. Tensile strength and elastic modulus of the hybrid material were approximately 10% lower than aluminum sheet. Also, it was showed that the hybrid material have lower natural frequency than aluminum sheet, and it was confirmed that loss factor increases as the thickness of resin increases. Finally, it is confirmed that the test results and the analysis results are similar with each other and the performance prediction of the materials are possible by FEA.

• Proceedings of the Korean Society Of Semiconductor Equipment Technology
• /
• 2007.06a
• /
• pp.203-206
• /
• 2007

연속 전자 모델과 결합된 종래의 분자 동역학 방법은 원자 사이의 힘과 원자의 전기용량에 의해 야기되는 탄소 나노튜브의 구부러지는 성질의 특성을 해석하였다. 탄소 원자의 전기 용량은 탄소 원자의 길이에 따라 변하였다. 본 연구는 11.567nm($L_{CNT}$)의 길이와 $0.9{\sim}1.5nm(H)$의 안쪽 깊이를 가진 (5,5) 탄소 나노튜브 브리지로 MD 시뮬레이션을 수행하였다. 탄소 나노튜브는 금 표면에 부딪힌 후 탄소 나노튜브 브리지는 약 ${\sim}1{\AA}$의 크기로 금 표면에서 진동하며, 크기는 차츰 감소하였다. $H{\leq}1.3nm$일 때, 탄소 나노튜브 브리지는 첫 번째 충돌 후에 금 표면과 계속 접촉해 있었고, $H{\leq}1.4nm$일 때, 탄소 나노튜브 브리지는 몇 번의 충돌 후에 금 표면과 안정한 접촉상태가 되었다. $H/L_{CNT}$가 0.13보다 작을 때, 탄소 나노튜브 초소형 전자기기 메모리는 반영구적인 비활성의 메모리 장치가 되는 반면에 $H/L_{CNT}$가 0.14보다 클 때 탄소 나노튜브 초소형 전자기기 메모리는 휘발성이거나 스위치 장치로 동작할 수 있다.