• Computers and Concrete
• /
• v.24 no.6
• /
• pp.579-586
• /
• 2019

In this research paper, the free vibrational behavior of the simply supported FG nano-plate is studied using the nonlocal two variables integral refined plate theory. The present model takes into account the small scale effect. The effective's properties of the plate change according to the power law variation (P-FGM). The equations of motion of the system are determined and resolved via Hamilton's principle and Navier procedure, respectively. The validity and efficiency of the current model are confirmed by comparing the results with those given in the literature. At the last section, several numerical results are presented to show the various parameters influencing the vibrational behavior such as the small-scale effect, geometry ratio, material index and aspect ratio.

• Advances in aircraft and spacecraft science
• /
• v.7 no.2
• /
• pp.169-186
• /
• 2020

Based upon differential quadrature method (DQM) and nonlocal strain gradient theory (NSGT), mechanical-hygro-thermal vibrational analyzes of shear deformable porous functionally graded (FG) nanoplate on visco-elastic medium has been performed. The presented formulation incorporates two scale factors for examining vibrational behaviors of nano-dimension plates more accurately. The material properties for FG plate are porosity-dependent and defined employing a modified power-law form. It is supposed that the nano-size plate is exposed to hygro-thermal and variable compressive mechanical loadings. The governing equations achieved by Hamilton's principle are solved implementing DQM. Presented results indicate the prominence of moisture/temperature variation, damping factor, material gradient index, nonlocal coefficient, strain gradient coefficient and porosities on vibrational frequencies of FG nano-size plate.

• Bulletin of the Korean Chemical Society
• /
• v.15 no.11
• /
• pp.933-939
• /
• 1994

Using an atom superposition and electron delocalization molecular orbital (ASED-MO) method, we have investigated the vibrational and chemisorptive properties of adsorbates on a Pt(100) surface during CO oxidation. The calculated vibrational stretching frequency for a predicted structure of $[CO{\cdot}{\cdot}{\cdot}O]^*$ complex is 1642 $cm^{-1}$. The CO bond stretches by 0.05 ${\AA}$ when adsorbed on one-fold site, and is tilted by 30 ${\AA}$ from the surface normal. We find the decrease in CO vibrational frequency on going from the one-fold to the high coordination sites. Binding at the two-fold site is predicted to be favored for $Pt_{18}(100)$ and at the 1-fold site for $Pt_{23}(100)$. From the calculations of the steric interactions, we have found that pre-adsorbed oxygen modifies the surface so that CO is adsorbed on the one-fold site ordered in a $(\sqrt{2}{\times}{\sqrt}{2})R45^{\circ}$. Our results are in good agreement with recent experimental findings of Hong et al. [J.Phys. Chem. 1993, 97, 1258].

• Bulletin of the Korean Chemical Society
• /
• v.33 no.6
• /
• pp.1998-2004
• /
• 2012

We carried out DFT calculations for monohydrated sulfuric and phosphoric acids. We are interested in clusters which differ in orientation of hydrogen atoms only. Such molecular complexes are close in energy, since they lie in the vicinity of the global minimum energy structure on the flat potential energy surface. For monohydrated sulfuric acid we identified four different isomers. The monohydrated phosphoric acid forms five different conformers. These systems are difficult to study from the theoretical point of view, since binding energy differences in several cases are very small. For each structure, we calculated harmonic vibrational frequencies to be sure that if the optimized structures are at the local or global minima on the potential energy surface. The analysis of calculated -OH vibrational frequencies is useful in interpretation of infrared photodissociation spectroscopy experiments. We employed four different DFT functionals in our calculations. For each structure, we calculated binding energies, thermodynamic properties, and harmonic vibrational frequencies. Our analysis clearly shows that DFT approach is suitable for studying monohydrated inorganic acids with different hydrogen atom orientations. We carried out MP2 calculations with aug-cc-pVDZ basis set for both monohydrated acids. MP2 results serve as a benchmark for DFT calculations.

• Journal of the Optical Society of Korea
• /
• v.14 no.3
• /
• pp.174-177
• /
• 2010

The rotational Raman LIDAR technique has been used to accurately measure aerosol optical properties such as backscatter coefficient, extinction coefficient, and LIDAR ratio. In the case of the vibrational Raman technique, the ${\AA}$ngstr$\ddot{o}$om exponent, which has wavelength dependence on the particle properties, is assumed to obtain the extinction coefficient. However, this assumed ${\AA}$ngstr$\ddot{o}$m exponent can cause systematic errors in retrieving aerosol optical properties. In the case of the rotational Raman technique, the aerosol optical properties can be measured without any assumptions about the ${\AA}$ngstr$\ddot{o}$m exponent. In this paper, the LIDAR ratio was measured by using the rotational Raman LIDAR and vibrational Raman LIDAR in the troposphere. And, the LIDAR ratios measured by these two methods were compared.

• Bulletin of the Korean Chemical Society
• /
• v.30 no.11
• /
• pp.2595-2602
• /
• 2009

Hexamer cluster of N,N-dimethylformamide(DMF) based on the crystal structure was investigated for the equilibrium structure, the stabilization energies, and the vibrational properties in the density functional force field. The geometry (point group $C_i$) of fully optimized hexamer clustered DMF shows quite close similarity to the crystal structure weakly intermolecular hydrogen bonded each other. Stretching force constants for intermolecular hydrogen bonded methyl and formyl hydrogen atoms with nearby oxygen atom, methyl C–H${\cdots}$O and formyl C–H${\cdots}$O, were obtained in 0.055 $\sim$ 0.11 and $\sim$ 0.081 mdyn/$\AA$, respectively. In-plane bending force constants for hydrogen bonded methyl hydrogen atoms were in 0.25 $\sim$ 0.33, and for formyl hydrogen $\sim$ 0.55 mdynÅ. Torsion force constants through hydrogen bonding for methyl hydrogen atoms were in 0.038 $\sim$ 0.089, and for formyl hydrogen atom $\sim$ 0.095 mdynÅ. Calculated Raman and infrared spectral features of single and hexamer cluster represent well the experimental spectra of DMF obtained in the liquid state. Noncoincidence between IR and Raman frequency positions of stretching C=O, formyl C–H and other several modes was interpreted in terms of the intermolecular vibrational coupling in the condensed phase.

• Transactions of the Korean Society for Noise and Vibration Engineering
• /
• v.18 no.10
• /
• pp.1082-1090
• /
• 2008

In this paper, a general solution for the vibrational energy and intensity distribution through a compliant and dissipative joint between plate structures is derived on the basis of energy flow analysis (EFA). The joints are modeled by four sets of springs and dashpots to show their compliancy and dissipation in all four degrees of freedom. First, for the EFA, the power transmission and reflection coefficients for the joint on coupled plate structures connected at arbitrary angles were derived by the wave transmission approach. In numerical applications, EFA is performed using the derived coefficients for coupled plate structures under various joint properties, excitation frequencies, coupling angles, and internal loss factors. Numerical results of the vibrational energy distribution showed that the developed compliant and dissipative joint model successfully predicted the joint characteristics of practical structures vibrating in the medium-to-high frequency ranges. Moreover, the intensity distribution of a compliant and dissipative joint is described.

• Bulletin of the Korean Chemical Society
• /
• v.31 no.7
• /
• pp.1875-1880
• /
• 2010

A dicycle pyrazoline derivative, 1-phenyl-5-(p-fluorophenyl)-3,4-($\alpha$-p-fluoro-tolylenecyclohexano) pyrazoline, was synthesized and characterized by elemental analysis, IR, UV-vis, fluorescence spectra and X-ray single crystal diffraction. Density function theory (DFT) calculations were performed by using B3LYP method with 6-$311G^{**}$ basis set. The optimized geometry can well simulate the molecular structure. Vibrational frequencies were predicted, assigned and compared with the experimental values, which suggest that B3LYP/6-$311G^{**}$ method can well predict the IR spectra. Both the experimental electronic absorption spectra and the predicted ones by B3LYP/6-$311G^{**}$ method reveal three electron-transition bands, with the theoretical ones having some red shifts compared with the experimental data. Natural bond orbital analyses indicate that the absorption bands are mainly derived from the contribution of n $\rightarrow\pi^*$ and $\pi\rightarrow\pi^*$ transitions. Fluorescence spectra determination shows that the title compound can emit blue-light at about 478 nm. On the basis of vibrational analysis, the thermodynamic properties of title compound at different temperature have been calculated, revealing the correlations between $C^0_{p,m}$, $S^0_m$, $H^0_m$ and temperature.

• Advances in nano research
• /
• v.9 no.1
• /
• pp.47-58
• /
• 2020

The present paper deals with analyzing nonlinear forced vibrational behaviors of nonlocal multi-phase piezo-magnetic beam rested on elastic substrate and subjected to an excitation of elliptic type. The applied elliptic force may be presented as a Fourier series expansion of Jacobi elliptic functions. The considered multi-phase smart material is based on a composition of piezoelectric and magnetic constituents with desirable percentages. Additionally, the equilibrium equations of nanobeam with piezo-magnetic properties are derived utilizing Hamilton's principle and von-Kármán geometric nonlinearity. Then, an exact solution based on Jacobi elliptic functions has been provided to obtain nonlinear vibrational frequencies. It is found that nonlinear vibrational behaviors of the nanobeam are dependent on the magnitudes of induced electrical voltages, magnetic field intensity, elliptic modulus, force magnitude and elastic substrate parameters.

• Bulletin of the Korean Chemical Society
• /
• v.23 no.2
• /
• pp.253-261
• /
• 2002

Vibrational properties of ferrocyanide complex ion, $[Fe(CN)_6]^{4-}$ , have been studied based on the force constants obtained from the density functional calculations at B3LYP/$6-31G^{\ast\ast}$ level by means of the normal mode analysis using new bond angle and linear angle internal coordinates recently developed. Vibrations of ferrocyanide were manipulated by twenty-three symmetry force constants. The angled bending deformations of C-Fe-C, the linear bending deformations of Fe-C${\equiv}$N and the stretching vibrations of Fe-C have been quantitatively assigned to the calculated frequencies. The force constants in the internal coordinates employed in the modified Urey-Bradley type potential were evaluated on the density functional force field applied, and better interaction force constants in the internal coordinates have been proposed. The valence force constants in the general quadratic valence force field were also given. The stretch-stretch interaction and stretch-bending interaction constants are not sensitive to the geometrical displacement in the valence force field.