• Bulletin of the Korean Chemical Society
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• v.8 no.2
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• pp.88-96
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• 1987

The effects of initial vibrational energy on VV energy transfer in the collinear collision of two diatomic molecules, either homonuclear or heteronuclear, has been studied over a range of collision energies in classical mechanics. When initial vibrational energy is very large, only a small fraction of vibrational energy in the excited molecule is transferred to the colliding partner. In this case, the VV step is found to be strongly coupled with VT during the collision. At low collision energies, energy transfer in the homonuclear case of $O_2$+ $O_2$ with small initial vibrational energy is found to be very inefficient. In the heteronuclear case of CH + HC with the initial energy equivalent to one vibrational quantum, VV energy exchange is found to be very efficient at such energies. Between 0.3 and 0.5 ev, nearly all of vibrational energy of the excited molecule with one to about three vibrational quanta in CH + HC is efficiently transferred to the colliding partner through pure VV process in a sequence of down steps during the collision. The occurrence of multiple impacts during the collision of two heteronuclear molecules and the collisional bond dissociation of homonuclear molecules are also discussed.

• Journal of the Korean Physical Society
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• v.73 no.9
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• pp.1211-1218
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• 2018

Within the framework of the modified factorization method, we solve the $Schr{\ddot{o}}dinger$ equation with the modified Yukawa potential. The energy spectrum is obtained using the Pekeris approximation scheme for the centrifugal term. The thermodynamic properties, including the vibrational partition function, vibrational mean energy, vibrational mean free energy, vibrational specific heat capacity and vibrational entropy, are calculated. As a special case, we compare our result with that work of Dong [Int. J. Quant. Chem. 107, 366 (2007)] and find good agreement.

• Journal of the Korean Chemical Society
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• v.62 no.5
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• pp.412-416
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• 2018

• 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.

• Bulletin of the Korean Chemical Society
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• v.25 no.8
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• pp.1217-1224
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• 2004

We have calculated the probability of HBr formation and energy disposal of the reaction exothermicity in HBr produced from the reaction of gas-phase bromine with highly covered chemisorbed hydrogen atoms on a Si (001)-(2 ${\times}$1) surface. The reaction probability is about 0.20 at gas temperature 1500 K and surface temperature 300 K. Raising the initial vibrational state of the adsorbate(H)-surface(Si) bond from the ground to v = 1, 2 and 3 states causes the vibrational, translational and rotational energies of the product HBr to increase equally. However, the vibrational and translational motions of product HBr share most of the reaction energy. Vibrational population of the HBr molecules produced from the ground state adsorbate-surface bond ($v_{HSi}$ =0) follows the Boltzmann distribution, but it deviates seriously from the Boltzmann distribution when the initial vibrational energy of the adsorbate-surface bond increases. When the vibration of the adsorbate-surface bond is in the ground state, the amount of energy dissipated into the surface is negative, while it becomes positive as vHSi increases. The energy distributions among the various modes weakly depends on surface temperature in the range of 0-600 K, regardless of the initial vibrational state of H(ad)-Si(s) bond.

• JSTS:Journal of Semiconductor Technology and Science
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• v.16 no.3
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• pp.255-260
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• 2016

In this paper, a full-wave rectifier (FWR) with a simple vibration detector suitable for use with vibrational energy harvesting systems is presented. Conventional active FWRs where active diodes are used to reduce the diode voltage drop and increase the system efficiency are usually powered from the output. Output-powered FWRs exhibit relatively high efficiencies because the comparators used in active diodes are powered from the stable output voltage. Nevertheless, a major drawback is that these FWRs consume power from the output storage capacitor even when the system is not harvesting any energy. To overcome the problem, a technique using a simple vibration detector consisting of a peak detector and a level converter is proposed. The vibration detector detects whether vibrational energy exists or not in the input terminal and disables the comparators when there is no vibrational energy. The proposed FWR with the vibration detector is designed using a $0.35-{\mu}m$ CMOS process. Simulation results have verified the effectiveness of the proposed scheme. By using the proposed vibration detector, a decrease in leakage current by approximately 67,000 times can be achieved after the vibration disappears.

• Journal of the Korean Chemical Society
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• v.60 no.6
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• pp.462-466
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• 2016

• Proceedings of the Korean Society for Noise and Vibration Engineering Conference
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• 2005.05a
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• pp.971-977
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• 2005

Power Flow Analysis (PFA) is developed for the effective predictions of frequency-averaged vibrational response in medium-to-high frequency ranges. In PFA, the power coefficients of semi-infinite structure and for-field energy density are used to predict the vibrational responses of structures. Generally, at high frequencies, PFA can predict narrow-band frequency-averaged vibrational responses of built-up structures. However, in low- to medium frequency ranges, the dynamic responses obtained by PFA represent broad-band frequency-averaged vibrational energy densities. For the prediction of vibrational response variance in Power Flow Finite Element Method (PFFEM), the variances of input power and joint element matrix describing structural coupling relationship are derived. Finally, for the validity of developed formulation, numerical examples for two co-planer plates are performed and the vibrational response variance of the structure are compared with the results of classical and PFFEM solutions.

• Journal of the Korean Chemical Society
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• v.67 no.6
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• pp.407-414
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• 2023

The present study uses quasi-classical trajectory procedures to examine the vibrational relaxation and dissociation of the methyl and ring C-H bonds in excited methylpyrazine (MP) during collision with either N₂ or O₂. The energy-loss (-ΔE) of the excited MP is calculated as the total vibrational energy (E_T) of MP is increased in the range of 5,000 to 40,000cm^-1. The results indicate that the collision-induced vibrational relaxation of MP is not large, increasing gradually with increasing E_T between 5,000 and 30,000 cm^-1, but then decreasing with the further increase in E_T. In both N₂ and O₂ collisions, the vibrational relaxation of MP occurs mainly via the vibration-to-translation (V→T) and vibration-to-vibration (V→V) energy transfer pathways, while the vibration-to-rotation (V→R) energy transfer pathway is negligible. In both collision systems, the V→T transfer shows a similar pattern and amount of energy loss in the ET range of 5,000 to 40,000cm^-1, whereas the pattern and amount of energy transfer via the V→V pathway differs significantly between two collision systems. The collision-induced dissociation of the C-H_methyl or C-H_ring bond occurs when highly excited MP (65,000-72,000 cm^-1) interacts with the ground-state N₂ or O₂. Here, the dissociation probability is low (10^-4-10^-1), but increases exponentially with increasing vibrational excitation. This can be interpreted as the intermolecular interaction below E_T = 71,000 cm^-1. By contrast, the bond dissociation above E_T = 71,000 cm^-1 is due to the intramolecular energy flow between the excited C-H bonds. The probability of C-H_methyl dissociation is higher than that of C-H_ring dissociation.

• Transactions of the Korean Society for Noise and Vibration Engineering
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• v.11 no.6
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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.