Substituent effects on gas-phase stabilities of benzyloxide anions having fixed dihedral angle φ between the C-O bond in the side chain and the benzene ring plane were computationally determined at the B3LYP/6-311+G (2d,p) level of theory, in addition to that of fully optimized anions that have the φ of 0.0°. The fixed φ was varied from 10° to 90° at the interval of 10°. All the obtained 10 series of substituent effects were analyzed by the extended Yukawa-Tsuno equation (-ΔE_X=ρ(σ⁰+r^-Δσ_R+sΔσ_S)). The saturation degree of the anion quantified by the resultant s value did not show a significant change against the dihedral angle φ. The through-resonance degree quantified by the r^- value decreased from 0.45 to 0.40 as the φ increased from 0° to 40°, and increased from 0.40 to 0.59 as the φ further increased from 40° to 90°. NBO analyses revealed that the sum of the donor-acceptor (DA) interactions from orbitals in the side chain to the π* orbitals in the benzene ring play an crucial role to induce the through-resonance effect. The detailed investigation showed that the DA interaction from the lone pair on the O atom and the σ orbital of C-O bond to the π* orbitals in the benzene ring are important when the φ is nearby 90°, and the DA interaction from the σ orbital of C-H bond in the side chain to the π* orbitals in the benzene ring are important when the φ is nearby 0°. Since the through-resonance effect appears at any φ through above-mentioned DA interactions, the present anion cannot become an ideal σ⁰-reference system.

Substituent effects on gas-phase stabilities of phenylacetate anions having fixed dihedral angle φ between the C-C bond in the side chain and the benzene ring plane were computationally determined at the B3LYP/6-311+G (2d,p) level of theory in addition to that of fully optimized anions. The fixed φ was varied from 0° to 90° at the interval of 10°, and the obtained 11 series of substituent effects were analyzed by the extended Yukawa-Tsuno equation (-ΔE_X=ρ(σ⁰+r^-Δσ_R+sΔσ_S)). Stabilities of parent anions showed a good correlation with sum of natural charge on the benzene ring revealing that the delocalization degree of the negative charge is the intrinsic factor governing the stabilities of the anions. The saturation degree of the anion quantified by the s value did not show a significant change against the dihedral angle φ. The through-resonance degree quantified by the r^- value increased monotonically from 0.07 to 0.53 as the increase of the φ from 0° to 90°. NBO analyses revealed that the sum of the donor-acceptor (DA) interactions from σ orbitals in the side chain to the π* orbitals in the benzene ring play an important role to induce the through-resonance effect. The detailed investigation showed that the DA interaction from the σ orbital of C-C bond to the π* orbitals in the benzene ring is the decisive factor of the tendency of the through-resonance effect.

In this study, to apply a hybrid-type penalty method (HPM) to problems such as the thermal cracking of glass and model order reduction (MOR) techniques, we develop a flat shell element. First, we derive a hybrid virtual work equation based on the governing equation of general three-dimensional elastic problems. Next, we will arrange the assumptions for reducing the order to a two-dimensional problem that is the basis of the flat shell element. Furthermore, the displacement field of the in-plane and out-of-plane deformations is expressed as a quadratic function, and by synthesizing them, the displacement field of the flat shell element is assumed. By substituting these relationships into the hybrid-type virtual work equation, the discretization equation of the flat shell element is derived. Finally, we evaluate the performance of the proposed flat shell element by using a simple numerical example.

Structure of argon at low temperatures was estimated by molecular dynamic simulations. Lennard-Jones potential was assumed in molecular dynamics simulations. Ensemble was canonical. Spinodal line was obtained from the temperature-dependence of potential energy. The atomic configurations were studied as function of the density at T = 10 K.

Critical point of argon was estimated from fluctuation of volume. Lennard-Jones potential was assumed in molecular dynamic simulations. Ensemble was canonical and constant pressure. Critical temperature was obtained from the temperature-dependence of the fluctuation of volume and potential energy. The results were compared with the reported equation of state.

The purpose of this study is to identify the dynamic property of the structure, and to construct the procedure to obtain the basic structural information for the seismic diagnosis based on the microtremor observation of buildings. MOESP is the basic method in the subspace identification, which enables us to simulate the M-C-K model of buildings through the input and output data obtained by the real observations. In this study the basic dynamical characteristics of the buildings such as natural period and damping factor are evaluated by MOESP and Pi-MOESP method which developed MOESP to reduce the noise effect of the data by using auxiliary variables.

Critical point of argon was estimated from fluctuation of potential energy. Lennard-Jones potential was assumed in molecular dynamics simulation. Ensemble was canonical. Spinodal line was obtained from the temperature-dependence of the fluctuation of potential energy. Critical temperature was assigned as the maximum temperature in the spinodal line in the temperature-density space. The results were compared with the reported equation of state.

In order to accurately predict an aerodynamic performance of test turbomachinery by a CFD code, it is required to properly select a turbulence model by considering its internal flow field. In this study, the flows in a centrifugal compressor under transonic condition were analyzed numerically by alternatively using the Spalart-Allmaras and the SST k-ω turbulence models. The computed results clarified the following differences. Compared with the Spalart-Allmaras model, the SST k-ω model overestimates the double-leakage tip clearance flow, which increases the loss generation significantly, and consequently underestimates the efficiency.

In the FEM, the displacement field is represented using a shape function, and the continuity of displacement between elements is secured using a nodal displacement. On the other hand, HPM assumes an independent displacement field for each element without using a shape function. Thus, the continuity of displacement between elements is approximately satisfied by using a penalty function. For this reason, it is not clear whether equivalent accuracy can be obtained by using the numerical integration used in FEM for pyramid elements. In this paper, we assume a linear, a quadratic and a bilinear function independently of the element shape as the displacement field of HPM. Then, this displacement field is applied to various elements including pyramid elements, and the accuracy of the displacement solution is verified from the viewpoint of numerical analysis. As a result, elements other than tetrahedral elements could not be solved in the displacement field of the linear function. In addition, the pyramid element proposed in this paper and its numerical integration method also obtained a highly accurate solution.