• Proceedings of the Computational Structural Engineering Institute Conference
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• 1994.10a
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• pp.121-128
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• 1994

A layerwise theory for the dynamic response of a laminated composite plate with integrated piezoelectric actuators and sensors subjected to both mechanical and electrical loadings is proposed. The formulation is derived form the variational principle with consideration for both total potential energy of the structures and the electrical potential energy of the piezoceramics. The governing equations of the present theory account for direct and converse effects of piezoelectrics, and layerwise variation of displacement field through the thickness of a laminate.

• Advances in Energy Research
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• v.1 no.1
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• pp.35-52
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• 2013

A model for DMFC anode performance is developed. The model takes into account potential--independent methanol adsorption on the catalyst surface, finite rate of proton transport through the anode catalyst layer (ACL), and a potential loss due to methanol transport in the anode backing layer. An approximate analytical half--cell polarization curve is derived and equations for the anode limiting current density are obtained. The polarization curve is fitted to the curves measured by Nordlund and Lindbergh and parameters resulted from the fitting are discussed.

• 한국해양학회지
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• v.21 no.3
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• pp.131-135
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• 1986

Conversion of energy from potential to kinetic form is considered when a step-like initial disturbance is released to reach a final steady state. For small amplitute disturbances, linearization can be made and it is proved analytically that the conversion factor (ratio of generated kinetic to loss in potential energies) asymptotically approaches to 1/3 as the horizontal scale of disturbances becomes large.

• Journal of the Korean Ceramic Society
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• v.23 no.5
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• pp.47-54
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• 1986

The structures of crystalline vitreous and liquid $SiO_2$ were Monte carlo simulated employing the potential energy function comprising Lennard-Jones 2-body and Axilrod-Teller 3-body potentials. Although the Si-O-Si angular distribution functions obtained in the simulation appear to be higher than the experimental results the other simulation results including SiO, O-O and Si-Si radial distribution functions and O-Si-O anglular distribution functions agree well with experimental data within acceptable limits. Themost important outcome in this study is that various $SiO_2$forms were successfully reproduced with the same potential energy function.

• Bulletin of the Korean Chemical Society
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• v.35 no.1
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• pp.253-256
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• 2014

Functionalization of zigzag graphene nanoribbon (ZGNR) segment containing 120 C atoms with pyridine (3NV-ZGNR) defects was investigated on the basis of density-functional theory (DFT) calculations, results show that edge-modified ZGNRs by Sc can adsorb multiple hydrogen molecules in a quasi-molecular fashion, thereby can be a potential candidate for hydrogen storage. The stability of Sc functionalization is dictated by a strong binding energy, suggesting a reduction of clustering of metal atoms over the metal-decorated ZGNR.

• Bulletin of the Korean Chemical Society
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• v.34 no.11
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• pp.3249-3252
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• 2013

We have explored the potential energy surface for the isomerization of the aniline (AN) radical cation to the 2-, 3-, and 4-methylpyridine (picoline, MP) radical cations using G3 model calculations. The isomerization may occur through the 1H-azepine (7-aza-cycloheptatriene) radical cation. A quantitative kinetic analysis has been performed using the Rice-Ramsperger-Kassel-Marcus theory, based on the potential energy surface. The result shows that isomerization between $AN^{+\bullet}$ and each $MP^{+\bullet}$ hardly occurs before their dissociations.

• Bulletin of the Korean Chemical Society
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• v.17 no.1
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• pp.7-11
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• 1996

The interconversion barriers between two twisted conformers of four oxygen-containing cyclohexene analogues have been investigated utilizing a periodic hindered pseudorotational model, molecular mechanics (MM3) calculations, and previously reported far-infrared spectra. The six-fold pseudorotational potential energy function satisfactorily fits the observed bending transitions. The interconversion barrier heights calculated from the pseudorotational model show excellent agreement with those determined from two-dimensional potential energy surfaces for the ring-bending and ring-twisting vibrations. The barriers to interconversion range from 3350 $cm^{-1}$ (9.6 kcal/mol) to 3890 $cm^{-1}$ (11.1 kcal/mol) for four oxygen-containing cyclohexene analogues.

• Bulletin of the Korean Chemical Society
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• v.10 no.6
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• pp.488-491
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• 1989

Theoretical studies on the proton transfer reaction in a formamide dimer have been done by Ab initio SCF calculation. In this study, we have shown several effects on the potential energy profile of the proton transfer in a formamide dimer, such as the effect of a basis set, the effect of a geometry optimization, and the effect of a distance between proton-donor and proton-acceptor.

• Bulletin of the Korean Chemical Society
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• v.18 no.3
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• pp.280-286
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• 1997

Potential energy function sets for some ion-exchanged A-type zeolites, K-A and Rb11Na1-A, were determined by introducing the X-ray crystal structures as constraints. The potential functions reproduced well the X-ray crystal structures of the monovalent ion-exchanged zeolites. The activation energies for the en- or de-capsulation of small molecules (H2, O2, N2, and CH4) and inert gases from the α-cage of model zeolites (Na-A, K-A, Rb11Na1-A, and Cs3Na9-A) were obtained by the molecular mechanical calculations. The calculated activation energies agreed well with experimental results.

• Journal of Industrial Technology
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• v.10
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• pp.69-72
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• 1990

In this paper the numerical method for the study of wave reflection from and transmission through submerged permeable breakwaters using the boundary element method is developed. The numerical analysis technique is based on the wave pressure function instead of velocity potential because it is difficult to define the velocity potential in the each region arising the energy dissipation. Also, the non-linear energy dissipation within the submerged porous structure is simulated by introducing the linear dissipation coefficient and the tag mass coefficient equivalent to the non-linear energy dissipation. For the validity of this analysis technique, the numerical results obtained by the present boundary element method are compared with those obtained by the other computation method. Good agreements are obtained and so the validity of the present numerical analysis technique is proved.