• Bulletin of the Korean Chemical Society
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• v.35 no.9
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• pp.2738-2742
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• 2014

Geometry relaxation effects on the formation of benzene excimer were investigated by means of ab initio calculation at SOS-CIS($D_0$)/aug-cc-pVDZ level. In the case of T-shaped dimer configuration, intermolecular interactions in the excited states are found to be nearly the same as those in the ground state and structural deformations are limited within a single molecule; the geometry relaxation effects are then negligible and singlet-triplet energy gap remains constant. As for face-to-face eclipsed dimer, on the other hand, both molecules undergo structural change. As a result, intermolecular interactions in the excited states are significantly different than those in the ground state. Although the intermolecular distances obtained from potential energy curve calculation with frozen molecular structures are in qualitative agreement, the excited-state binding energies are notably overestimated with respect to those at optimized structures. In particular, the effects are calculated to be larger in $T_1$ state and hence singlet-triplet energy gap, which reduces markedly in this configuration, is underestimated without relaxation.

• Proceedings of the KSME Conference
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• 2002.08a
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• pp.815-818
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• 2002

The elliptic relaxation model(ERM) with the inhomogeneous correction intermediate between near wall with and far from the wall. The source of the ERM usually was appled quasi-homogeneous pressure-strain correlation in homogeneous situations. This formulation was easily applied to the linear model or non-linear pressure-strain model. It is observed that the boundary conditions of the relaxation operator dominate the homogeneous pressure-strain model in the near wall region. While looking at high-Reynolds number flows, it was found necessary to modify the effect of the relaxation operator throughout the log region by accounting for gradients of the flatness variable and turbulent length scales. These effects are kinematic blocking of the wall normal velocity fluctuation and pressure reflections from the surface. This model is wall distances and unit vectors which make the model applicable to flows boundary by a complex geometry. Inhomogeneous correction model is computed inertial and non-inertial channel flow These are compared DNS(Kim et at., Kristofffrsen & Andersson) for channel flow. The present model could be predicted well for rotating flows.

• Proceedings of the Korea Concrete Institute Conference
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• 1994.10a
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• pp.368-373
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• 1994

Recently, a large number of box girder bridges with cantilevered decks have been constructed. Especially, segmentally erected prestressed concrete box girder bridges are widely used as economic and aesthetic solutions for long span bridges. Segmental erection is a particularly attractive construction alternative in cases where continuously supported formwork is impractical or uneconomical. In segmentally erected bridges, the structural systems are changed as the construction stages are progressive and redistribution of member forces occurs due to time dependent effects of concrete and relaxation of prestressing steel. Then, in segmentally erected bridges, analysis are required at each construction states. In this study, nonlinear analysis progam of the segmentally erected prestressed concrete box girder bridges is developed in taking into account nonlinearity of material and geometry, time dependent effect of concrete and relaxation of prestressing steel.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.53-53
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• 2010

Car industry has required light-weight steels, but still with strong mechanical strength. To meet this requirement, a variety of researches on Fe-Al alloys have been performed. As Al is being added in a disordered manner, alloys become more ductile and show higher yield stress. At a certain concentration of Al, however, the Fe-Al alloy system falls in a second phase whose mechanical strength is worsened. To understand the microscopic role of Al, we investigate the stability and the elastic properties of various Fe-Al alloys using ab initio density functional theory. At agiven Al concentration, the equilibrium geometry is obtained among several disordered Fe-Al alloy structures by performing the geometry relaxation. The formation energies and elastic properties such as bulk moduli of the equilibrium structures are also computed as a function of Al concentration. We also investigate the effects of different elements such as Si and Mn. Fe-Si alloy systems exhibit unusual mechanical behaviors requiring further investigation to understand their physical origin. Especially, the microscopic role of Mn is investigated to find its physical origin of preventing the Fe-Al alloy system from forming an unfavorable second phase. The effect of manganese on mechanical properties of Fe-based alloys is also explored.

• Bulletin of the Korean Chemical Society
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• v.31 no.8
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• pp.2228-2234
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• 2010

Theoretical studies have been performed to study the binding characteristics of the alkali metal iodides, M-I (M = Li, Na, K), to poly(ethylene oxide) (PEO, I), poly(ethylene amine) (PEA, II) and poly(ethylene N-methylamine) (PEMA, III) via the B3LYP method. In this study, two types of complexes, singly-coordinated systems (SCS) and doubly-coordinated systems (DCS), were considered, and dissociation energies (${\Delta}E_D$) were calculated both with and without basis set superposition error (BSSE). Two types of counterpoise (CP) approach were investigated in this work, but the ${\Delta}E_D$ values corrected by using the function CP (fCP) correction exhibited an unusual trend in some cases due to deformation of the sub-units. This problem was solved by including geometry relaxation in the CP-corrected (GCP) interaction energy. On the other hand, the effects of the BSSE on the structures were very small when the complexes were re-optimized on the CP-corrected (RCP) potential energy surface (PES), even if the bond lengths between X and $M^+$ ($d_{{X-M}^+}$) and between $M^+$ and $I^-$ ($d_{M^+-I^-}$) were slightly lengthened. Therefore, neither the GCP nor RCP corrections made much difference to the dissociation energies.