• Bulletin of the Korean Chemical Society
• /
• v.31 no.9
• /
• pp.2531-2536
• /
• 2010

Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations have been employed to investigate the molecular structures and absorption spectra of two dyes containing diphenylaniline and 4-diphenylamino-diphenylaniline as donor moiety (TPA1 and TPA3). The geometries indicate that the strong conjugation is formed in the dyes. The electronic structures suggest that the intramolecular charge transfer from the donor to the acceptor occurs, and the electron-donating capability of 4-diphenylamino-diphenylaniline is stronger than that of diphenylaniline. The computed highest occupied molecular orbital (HOMO) energy levels are -5.31 and -4.90 eV, while the lowest unoccupied molecular orbital (LUMO) energies are -2.29 and -2.26 eV for TPA1 and TPA3, respectively, revealing that the interfacial charge transfer between the dyes and the semiconductor electrode are electron injection processes from the photon-excited dyes to the semiconductor conduction band. Furthermore, all the experimental absorption bands of TPA1 and TPA3 have been assigned according to the TDDFT calculations.

• Journal of Korean Institute of Industrial Engineers
• /
• v.29 no.3
• /
• pp.230-238
• /
• 2003

The configuration design of a mechanical product can be efficiently performed when it is based on the functional modeling. There are methodologies, which decompose function from the abstract level to the concrete level and match the functions to physical parts. But it is difficult to carry out an innovative design when the function is matched only to a pre-detined part. This paper describes the configuration design process of a mechanical product with a design expert system, which uses function taxonomy and TRIZ theory. The expert system can propose a functional modeling of a new part. which is not in the existing parts list. The abstraction levels of design knowledge are introduced, which describe the operation of mechanical product in the levels of abstraction. This is the theoretical background of using knowledge of function and TRIZ for configuration design. The expert system is adequate to control this design knowledge. which expresses knowledge of functional modeling, mapping rules between functions and parts, selection of parts, and TRIZ theory. The hierarchy of functions and machine parts are properly expressed by classes and objects in the expert system. A design expert system has been implemented for the configuration design of a train bogie, and a new brake system of the bogie is introduced with the aid of TRIZ's 30 function groups.

• Structural Engineering and Mechanics
• /
• v.9 no.6
• /
• pp.519-540
• /
• 2000

In this study, a new functional based on the Reissner theory, for thick plates on a Winkler foundation is obtained. This functional has geometric and dynamic boundary conditions. In deriving the new functional, the $G{\hat{a}}teaux$ differential is used. This functional which is in polar coordinates is also transformable into the classical potential energy equation. Bending and torsional moments, transverse shear forces, rotations and displacements are the basic unknowns of the functional. Two different sectorial elements are developed with $3{\times}8$ degrees of freedom (SEC24) and $4{\times}8$ degrees of freedom (SEC32). The accuracy of the SEC24 and SEC32 elements together are verified by applying the method to some problems taken from literature.

• Bulletin of the Korean Chemical Society
• /
• v.34 no.5
• /
• pp.1551-1554
• /
• 2013

• Journal of the Korean Ceramic Society
• /
• v.53 no.3
• /
• pp.312-316
• /
• 2016

The energetics of defects in the presence of domain walls in $LiNbO_3$ are characterized using density-functional theory calculations. Domain walls show stronger interactions with antisite defects than with interstitial defects or vacancies. As a result, antisite defects act as a strong pinning center for the domain wall in $LiNbO_3$. Analysis of migration behavior of the antisite defects across the domain wall shows that the migration barrier of the antisite defects is significantly high, such that the migration of antisite defects across the domain wall is energetically not preferable. However, further study on excess electrons shows that the migration barrier of antisite defects can be lowered by changing the charge states of the antisite defects. So, excess electrons can enhance the migration of antisite defects and thus facilitate domain wall movement by weakening the pinning effect.

• Journal of the Korean Ceramic Society
• /
• v.53 no.3
• /
• pp.301-305
• /
• 2016

We investigate proton conduction in a nonstoichiometric ${\Sigma}3$ $BaZrO_3$ (210)[001] tilt grain boundary using density functional theory (DFT). We employ the space charge layer (SCL) and structural disorder (SD) models with the introduction of protons and oxygen vacancies into the system. The segregation energies of proton and oxygen vacancy are determined as -0.70 and -0.54 eV, respectively. Based on this data, we obtain a Schottky barrier height of 0.52 V and defect concentrations at 600K, in agreement with the reported experimental values. We calculate the energy barrier for proton migration across the grain boundary core as 0.61 eV, from which we derive proton mobility. We also obtain the proton conductivity from the knowledge of proton concentration and mobility. We find that the calculated conductivity of the nonstoichiometric grain boundary is similar to those of the stoichiometric ones in the literature.

• Journal of the Korean Chemical Society
• /
• v.60 no.6
• /
• pp.410-414
• /
• 2016

The anharmonic frequency of a local OH stretching mode of a water monomer and dimer was calculated using various levels of density functional theory. The quantum chemical potential energy curves as a function of the OH bond distance were calculated, and they were fitted with the Morse potential function to analytically obtain the fundamental transition frequency. By comparing those values with the frequencies similarly calculated using an ab initio quantum chemical method, the coupled cluster theory including both single and double excitations with the perturbative inclusion of triple excitation in the complete basis limit, the accuracy of various density functional methods in the calculation of anharmonic vibration frequency of water molecules was assessed. For a water monomer, X3LYP and B3LYP methods give the best accuracy, whereas for a water dimer, B972, LCBLYP, ${\omega}B97X$, ${\omega}B97$ methods show the best performance.

• Transactions of the Korean hydrogen and new energy society
• /
• v.25 no.3
• /
• pp.234-239
• /
• 2014

To study catalytic activity and hydrogen embrittlement of Pd, Pt, Ni, and Cr in fuel cell electrode, we used density-functional theory. The calculation tools based electron density give much shorter calculation time and cheap costs. Maximum of bond overlap populations of each metal are 0.6539eV for Pd-H, 0.6711eV for Pt-H, 0.6323eV for Ni-H, 0.6152eV for Cr-H. Electron density of Cr has strongest in related metals, which shows strong localization of electron, implying anti hydrogen embrittlement behaviors.

• Korean Journal of Mathematics
• /
• v.17 no.4
• /
• pp.419-428
• /
• 2009

We show the existence of at least one nontrivial solution of the homogeneous mixed type nonlinear elliptic problem. Here mixed type nonlinearity means that the nonlinear part contain the jumping nonlinearity and the critical growth nonlinearity. We first investigate the sub-level sets of the corresponding functional in the Soboles space and the linking inequalities of the functional on the sub-level sets. We next investigate that the functional I satisfies the mountain pass geometry in the critical point theory. We obtain the result by the mountain pass method, the critical point theory and variational method.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
• /
• 2004.11a
• /
• pp.218-221
• /
• 2004

The electronic state of ZnO doped with Al, Ga and In, which belong to III family elements in periodic table, was calculated using the density functional theory. In this study, the program used for the calculation on theoretical structures of ZnO and doped ZnO was Vienna Ab-initio Simulation Package (VASP), which is a sort of pseudo potential method. The detail of electronic structure was obtained by the describe variational $X{\alpha}(DV-X{\alpha})$(DV-Xa) method, which is a sort of molecular orbital full potential method. The optimized crystal structures obtained by calculations were compared to the measured structure. The density of state and energy levels of dopant elements was shown and discussed in association with properties.