• Bulletin of the Korean Chemical Society
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• v.31 no.6
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• pp.1649-1656
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• 2010

Internal reorganization energy due to the structural relaxation in hole or electron hopping mechanism is one of the measurements of key indices in designing an organic thin film transistor (OTFT) for flexible display devices. In this study, the reorganization energies of dicyanoanthracenes for the hole and electron transfer were estimated by adiabatic potential energy surface and normal mode analysis method in order to examine the effect on the energies for the positional variation of the cyano substituents in the anthracene as a protocol of acenes to design an organic field effect transistor. The reorganization energy for the hole transfer was reduced considerably upon cyanation of anthracene, especially at the 9,10-positions of anthracene, and the origin of the reduction was interpreted in terms of understanding the coupling of vibrational modes to the hole transfer.

• Steel and Composite Structures
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• v.46 no.1
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• pp.15-31
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• 2023

Organic solar cells utilized natural polymers to convert solar energy to electricity. The demands for green energy production and less disposal of toxic materials make them one of the interesting candidates for replacing conventional solar cells. However, the different aspects of their properties including mechanical strength and stability are not well recognized. Therefore, in the present study, we aim to explore the chaotic responses of these organic solar cells. In doing so, a specific type of organic solar cell constructed from layers of material with different thicknesses is considered to obtain vibrational and chaotic responses under different boundaries and initial conditions. A square plate structure is examined with first-order shear deformation theory to acquire the displacement field in the laminated structure. The bounding between different layers is considered to be perfect with no sliding and separation. On the other hand, nonlocal elasticity theory is engaged in incorporating the structural effects of the organic material into calculations. Hamilton's principle is adopted to obtain governing equations with regard to boundary conditions and mechanical loadings. The extracted equations of motion were solved using the perturbation method and differential quadrature approach. The results demonstrated the significant effect of relative glass layer thickness on the chaotic behavior of the structure with higher relative thickness leading to less chaotic responses. Moreover, a comprehensive parameter study is presented to examine the effects of nonlocality and relative thicknesses on the natural frequency of square organic solar cell structure.

• Bulletin of the Korean Chemical Society
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• v.31 no.10
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• pp.2897-2902
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• 2010

Seven fully optimized geometries of 3,6-dihydrazino-1,2,4,5-tetrazine (DHT) dimers have been obtained with density functional theory (DFT) method at the B3LYP/$6-311++G^{**}$ level. The intermolecular interaction energy was calculated with zero point energy (ZPE) correction and basis set superposition error (BSSE) correction. The greatest corrected intermolecular interaction energy of the dimers is $-23.69\;kJ{\cdot}mol^{-1}$. Natural bond orbital (NBO) analysis is performed to reveal the origin of the interaction. Based on the vibrational analysis, the changes of thermodynamic properties from the monomers to dimer with the temperature ranging from 200.0 K to 800.0 K have been obtained using the statistical thermodynamic method. It was found that the hydrogen bonds dominantly contribute to the dimers, while the binding energies are not only determined by hydrogen bonding. The dimerization process can not occur spontaneously at given temperatures.

• Ocean Systems Engineering
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• v.3 no.3
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• pp.203-217
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• 2013

A PTO (power-take-off) mechanism by using relative heave motions between a floating buoy and its inner mass (magnet or amateur) is suggested. The inner power take-off system is characterized by a mass with linear stiffness and damping. A vertical truncated cylinder is selected as a buoy and a special station-keeping system is proposed to minimize pitch motions while not affecting heave motions. By numerical examples, it is seen that the maximum power can actually be obtained at the optimal spring and damper condition, as predicted by the developed WEC(wave energy converter) theory. Then, based on the developed theory, several design strategies are proposed to further enhance the maximum PTO, which includes the intentional mismatching among heave natural frequency of the buoy, natural frequency of the inner dynamic system, and peak frequency of input wave spectrum. By using the intentional mismatching strategy, the generated power is actually increased and the required damping value is significantly reduced, which is a big advantage in designing the proposed WEC with practical inner LEG (linear electric generator) system.

• Journal of Korean Society of Steel Construction
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• v.12 no.6
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• pp.691-700
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• 2000

A powerful analytical procedure and strain energy analysis to investigate the free vibration of antisymmetric angle-ply laminated plates, having one pair of opposite edges simply supported, are develped on the basis of the Yang, Norris and Stavsky (YSN) theory. The equation of motion of the plate are solved by the use of collocation method. A range of results are presented for plates to show the effects of modulus ratio and number of layers on natural frequency. In addition, an analysis of the strain energy distributions is used as an aid for the better understanding of the vibration characteristics of the plates.

• Structural Engineering and Mechanics
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• v.75 no.6
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• pp.737-746
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• 2020

This paper attempts to investigate the free vibration of functionally graded material beams with nonuniform width based on the nonlocal elasticity theory. The theoretical formulations are established following the Euler-Bernoulli beam theory, and the governing equations of motion of the system are derived from the minimum total potential energy principle using the nonlocal elasticity theory. In addition, the Differential Quadrature Method (DQM) is applied, along with the Chebyshev-Gauss-Lobatto polynomials, in order to determine the weighting coefficient matrices. Furthermore, the effects of the nonlocal parameter, cross-section area of the functionally graded material (FGM) beam and various boundary conditions on the natural frequencies are examined. It is observed that the nonlocal parameter and boundary conditions significantly influence the natural frequencies of the functionally graded material beam cross-section. The results obtained, using the Differential Quadrature Method (DQM) under various boundary conditions, are found in good agreement with analytical and numerical results available in the literature.

• Bulletin of the Korean Chemical Society
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• v.12 no.2
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• pp.228-238
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• 1991

Generalized multichannel quantum defect theory [C. H. Greene et al. Phys. Rev., A26, 2441 (1982)] is implemented to the vibrational predissociation of triatomic van der Waals molecules. As this is the first one of such an application, the dependences of the quantum defect parameters on energy and radius are examined carefully. Calculation shows that, in the physically important region, quantum defect parameters remain smoothly varying functions of energy for this system as in atomic applications, thus allowing us very coarse energy mesh calculations for the photodissociation spectra. The choice of adiabatic or diabatic potentials as reference potentials for the calculation of quantum defect parameters as done by Mies and Julienne [J. Chem. Phys., 80, 2526 (1984)] can not be used for this system. Physically motivated reference potentials that may be generally applicable to all kinds of systems are utilized instead. In principle, implementation can be done to any other predissociation processes with the same method.

• Bulletin of the Korean Chemical Society
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• v.25 no.4
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• pp.452-459
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• 2004

The geometrical structures of various isomers of hexafluoro-1,3-butadiene (HFBD), tetrafluoro-1,3-butadiene (TFBD), and difluoro-1,3-butadiene (DFBD) have been studied theoretically. Natural steric and natural resonance theory (NRT) analyses indicate that the lower energy of skew s-cis conformer of hexafluoro-1,3-butadiene than that of the s-trans conformer is originated from the strong steric repulsions between fluorine atoms particularly in the s-trans conformer. The resonance structures generated by NRT also show that the lone electron pairs of fluorine atoms effectively extend the conjugation, and the large differences in energy among the structural isomers of tetrafluoro-1,3-butadiene and difluoro-1,3-butadiene are in part attributed to the differences in the delocalization energies, in addition to the steric repulsion between fluorine atoms. Other interatomic interactions, such as hydrogen bonding, also play important roles in determination of the structures of isomers of tetrafluoro-1,3-butadiene and difluoro-1,3-butadiene.

• Journal of the Korean Applied Science and Technology
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• v.34 no.4
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• pp.1104-1111
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• 2017

In this study, the authors aimed to give careful consideration to the circulation of bioenergy (Qi) by using cardiorespiratory massage technique. Finding enlightenment in harmony with nature thousands of years ago, our ancestors created Qi using natural breathing and tried to achieve good health and long life by controling the up and down movement. Experiencing the importance of the abdomen during the hungry times, also, grandmothers cured diseases by rubbing the abdomen, which is the ocean of life with their soft, soothing touch of hand. Naval breathing therapy was formed, based on natural breathing, emotional recognition of grandmothers' soft, soothing touch, and the Theory of Unified Reason and Energy that is the key of Oriental medicine. Natural breathing and Yakson massage are kinds of naturopathy to change body and mind, cure diseases naturally, and maintain the improvement in physical functions by taking care of the abdomen through the creation of Qi and the up and down movement and keeping dynamic balance between the natural world and the inside and outside of human body. It is anticipated that this study could contribute to the practical spread for an active application of naval breathing therapy and be broadly used in scientific clinical researches.

• Solar Energy
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• v.7 no.1
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• pp.23-29
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• 1987

TAP system, a kind of natural convective space heating collector, has a good heat loss by night. The aim of this paper is to induce and to study an hourly heat flow theory by response factors analysis with TAP in inside and outside insulated construction, to compare and evaluate on thermal performance an hourly natural temperature, heated room temperature and heating load in aboved-mention constructions with computer simulation. The results of the study can be summarized as follows. According that there is no TAP and with TAP, it is inside insulated construction and outside insulated construction, daily natural range of temperature each shows $12.5^{\circ}C$ and $16.7^{\circ}C$, $2.7^{\circ}C$ and $3.7^{\circ}C$, daily heated range of temperature with noramal control heating system each shows $6.6^{\circ}C$ and $12.1^{\circ}C$, $1.7^{\circ}C$ and $3.1^{\circ}C$, heating hours each show 10 hr and 7 hr, 9 hr and 4 hr and heating energy saving percentage in january 123% and 79%, 100% and 40%. Therefore, energy saving percentage shows that outside insulated construction saves about 54% in comparision with inside insulated construction.