• Bulletin of the Korean Chemical Society
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• v.20 no.5
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• pp.587-591
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• 1999

A molecular dynamics simulation study on the structure and dynamics of Na+ ions in non-rigid dehydrated Na12-A zeolite framework at 298.15 K was conducted using the same method reported in previous studies on rigid and non-rigid Na12-A zeolite frameworks. The agreement between the experimental and calculated results for the zeolite-A framework atoms of structural parameters for non-rigid dehydrated Na12-A zeolite is generally quite good, and for the adsorbed Na+ions the agreement is acceptable. The calculated bond lengths are generally in good agreement with the experimental results and other theoretical data. The calculated IR spectrum by Fourier transform of the total dipole moment autocorrelation function shows two major peaks around 2700 cm-1 and 7000 cm-1. The former appeared in the calculated IR spectra of non-rigid zeolite-A framework only system and the latter remains unexplained except, perhaps, indicating a new formation of a vibrational mode of the framework due to the adsorption of Na+ ions. The peaks above 6200-6800 cm-1 in non-rigid dehydrated Nal2-A zeolite are much larger than those in non-rigid dehydrated H12-A zeolite.

• Bulletin of the Korean Chemical Society
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• v.16 no.2
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• pp.157-163
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• 1995

The adsorption and decomposition of NO on a stepped Pt(111) surface have been studied using thermal desorption spectroscopy and Auger electron spectroscopy. NO adsorbs molecularly in two different states of the terrace and the step, which are distinguishable in thermal desorption spectra. NO dissociates via a bent species at the step sites on the basis of vibrational spectrum data reported previously. The dissociation of NO is an activation process : the activation energy is estimated to be about 2 kcal/mol. Increase in the NO dissociation with adsorption temperature is explained by a process controlled by diffusion of the dissociated atomic nitrogen from the step to the terrace of the surface. In addition to NO and N2, the desorption peak of N2O is observed. We conclude that the formation of N2O is attributed to surface reaction of NO and N adsorbed on the surface.

• Journal of the Mineralogical Society of Korea
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• v.30 no.4
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• pp.161-172
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• 2017

Clay minerals play a major role in the geochemical cycles of metals in the Critical Zone, the Earth surface-layer ranging from the groundwater bottom to the tree tops. Atomistic scale research of the very fine particles can help understand the fundamental mechanisms of the important geochemical processes and possibly apply to development of hybrid nanomaterials. Molecular dynamics (MD) simulations can provide atomistic level insights into the crystal structures of clay minerals and the chemical reactivity. Classical MD simulations use a force field which is a parameter set of interatomic pair potentials. The ClayFF force field has been widely used in the MD simulations of dioctahedral clay minerals as the force field was developed mainly based on dioctahedral phyllosilicates. The ClayFF is often used also for trioctahedral mineral simulations, but disagreement exits in selection of the interatomic potential parameters, particularly for Mg atom-types of the octahedral sheet. In this study, MD simulations were performed for trioctahedral clay minerals such as brucite, lizardite, and talc, to test how the two different Mg atom types (i.e., 'mgo' or 'mgh') affect the simulation results. The structural parameters such as lattice parameters and interatomic distances were relatively insensitive to the choice of the parameter, but the vibrational power spectra of hydroxyls were more sensitive to the choice of the parameter particularly for lizardite.

• Journal of Korean Tunnelling and Underground Space Association
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• v.5 no.1
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• pp.13-21
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• 2003

To investigate the safety and stability of a concrete lining, numerous studies have been conducted over the years and several methods have been developed. Most signal processing techniques of NDT have been based on Fourier analysis. However, the application of Fourier analysis to analyze recorded vibrational signal shows results in the frequency domain only, and it is not enough to analyze transient waves precisely. In this study, Wavelet theory was employed for the analysis of non-stationary wave induced by mechanical impact on tunnel concrete lining. The Wavelet transform of transient signals provides a method for mapping the frequency spectrum as a function of time. To verify the availability of Wavelet transform as a time-frequency analysis tool, model experiments have been conducted and the thickness of the concrete lining was estimated based on the proposed theory. From this study, it was found that the contour map by Wavelet transform provides more distinct results than the power spectrum by Fourier transform and it was also found that Wavelet transform was also an effective tool for the analysis of dispersive waves in tunnel concrete linings.

• Advances in nano research
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• v.8 no.3
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• pp.245-254
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• 2020

This work examines the fundamental vibrational characteristics of a spinning CNT-based nano-rotor assuming a nonlocal elasticity Euler-Bernoulli beam theory. The rotary inertia, gyroscopic, and rotor mass unbalance effects are all taken into consideration in the beam model. Assuming a nonlocal theory, two coupled 6th-order partial differential equations governing the vibration of the rotating SWCNT are first derived. In order to acquire the natural frequencies and dynamic response of the nano-rotor system, the nonlinear equations of motion are numerically solved. The nano-rotor system frequency spectrum is shown to exhibit two distinct frequencies: one positive and one negative. The positive frequency is known as to represent the forward whirling mode, whereas the negative characterizes the backward mode. First, the results obtained within the framework of this numerical study are compared with few existing data (i.e., molecular dynamics) and showed an overall acceptable agreement. Then, a thorough and detailed parametric study is carried out to study the effect of several parameters on the nano-rotor frequencies such as: the nanotube radius, the input angular velocity and the small scale parameters. It is shown that the vibration characteristics of a spinning SWCNT are significantly influenced when these parameters are changed.

• Journal of The Korean Astronomical Society
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• v.34 no.1
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• pp.35-40
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• 2001

For the planned experiments of Korea Sounding Rocket-III (KSR-III), we have constructed a model of MUV dayglow in the mid-latitude. The model computes relative intensities of individual emission lines in the Vegard-Kaplan and 2PG band systems of $N_2$ in the wavelength range of 2500-3500${\AA}$. In addition to the emission lines, solar scattered continuum was computed by an extended LOWTRAN7 code, in which we have included solar scattering in altitudes higher than 100 km by using MSIS90 thermosphere model. Ratios among vibrational bands of VK and 2PG system, were computed from the observed MUV dayglow spectra of Cleary et al. (1995). The model provides MUV dayglow intensitiy profiles with a wavelength resolution of 3.13${\AA}$ as a function of altitude. The computed intensity profiles have been utilized in designing the KSR-III airglow photometers.

• Bulletin of the Korean Chemical Society
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• v.23 no.2
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• pp.195-200
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• 2002

Fluorescence excitation spectrum of the trans.trans-1,3,5,7-octatetraene(OT)-Xe van der Waals clusters formed in supersonic jet expansions has been obtained. The transition lines corresponding to the van der Waals cluters of OT with Xe are observed in the lower frequency side of the OT band origin. Based on the spectral shifts, fluorescence lifetimes, and concentration dependence of the peak intensities, most of the transition lines are assigned to the $OT-Xe_n$ (n = 1, 2, 3, 4) clusters. Long progressions of a van der Waals vibrational mode are observed for n = 1, 2, 3 and 4 clusters and assigned to rocking of the OT moiety with respect to the Xe atom with the help of ab initio quantum mechanical calculation.

• BMB Reports
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• v.42 no.4
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• pp.223-226
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• 2009

We measured the pH-induced spectral changes of yeast iso-1-cytochrome c on silver nanoparticle surfaces using surface-enhanced resonance Raman scattering (SERRS) at 457.9 nm. At a pH of ~3, the Met80 ligand in yeast iso-1-cytochrome c is assumed to dissociate, leading to a marked conformational change as evidenced by the vibrational spectral shifts. The Soret band at ~410 nm in the UV-Vis spectrum shifted to ~396 nm at pH~3, indicating a transition from a low spin state to a high spin state from a weak interaction with a water molecule. Thus, SERRS spectroscopy can measure the pH-induced denaturalization of cyt c adsorbed on metal nanoparticle surfaces at a lower concentration with a better sensitivity than ordinary resonance Raman spectroscopy.

• Journal of the Korean Society for Aeronautical & Space Sciences
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• v.36 no.3
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• pp.285-290
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• 2008

Pyrotechnic shock or pyroshock is characterized as a transient vibration phenomena which shows large acceleration and high frequency range up to 10kHz during the operation of separation devices where explosives are used. During the flight of a launch vehicle, pyro-shock is mainly generated at several events such as satellite separation, fairing separation and stage separation. In this paper, characteristics of pyroshock are introduced briefly, and PEEK washer shock absorber is applied for the reduction of pyroshock in the high frequency range. With some electronic devices, reduction characteristic of pyroshock using washer type shock absorber are studied. Random vibration tests are also performed for the verification of vibrational characteristics.

• Bulletin of the Korean Chemical Society
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• v.35 no.12
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• pp.3514-3520
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• 2014

Molecular structures of the various conformers of para-bromocalix[4]aryl derivatives 1-4 were optimized using the DFT B3LYP calculation method. The total electronic and Gibbs free energies and normal vibrational frequencies of the different structures (CONE, partial cone (PACO), 1,2-Alternate(1,2-A) and 1,3-Alternate(1,3-A)) were calculated from the four kinds of para-bromocalix[4]aryl derivatives. The B3LYP/6-31G(d,p) calculations suggested the following: 1(PACO) is the most stable among four conformers of 1; 2(CONE) is the most stable among five conformers of 2; 3(PACO) is the most stable among four conformers of 3; 4(1,3-A) is the most stable among four conformers of 4. All the most stable structures optimized by the B3LYP calculation method were in accordance with the experimental crystal structures of 1-4. The calculated IR spectra of the various conformers (CONE, PACO, 1,2-A and 1,3-A) of 1-4 were compared.