• Proceedings of the Korean Society for Noise and Vibration Engineering Conference
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• 2008.11a
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• pp.668-669
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• 2008

In this paper, we introduce various coarse-grained elastic network modeling (ENM) techniques as a novel computational method for simulating atomic scale dynamics in macromolecules including DNA, RNA, protein, and polymer. In ENM, a system is modeled as a spring network among representative atoms in which each linear elastic spring is well designed to replace both bonded and nonbonded interactions among atoms in the sense of quantum mechanics. Based on this simplified system, a harmonic Hookean potential is defined and used for not only calculating intrinsic vibration modes of a given system, but also predicting its anharmonic conformational change, both of which are strongly related with its functional features. Various nano and bio applications of ENM such as fracture mechanics of nanocomposite and protein dynamics show that ENM is one of promising tools for simulating atomic scale dynamics in a more effective and efficient way comparing to the traditional molecular dynamics simulation.

• Transactions of the Korean Society for Noise and Vibration Engineering
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• v.21 no.3
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• pp.280-284
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• 2011

The mass change during the molecular interaction between explosive specific bio-receptors and target molecules has been measured using quartz crystal microbalance(QCM), which has a mass change detection limit up to ~ng/$cm^2$. The environmental effect on the molecular interaction has been evaluated. In the liquid phase molecular interaction experiments, the high selectivity of the bio-receptor to DNT compared with toluene has been shown and the sensitivity for various concentrations of DNT has been demonstrated.

• Bulletin of the Korean Chemical Society
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• v.34 no.2
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• pp.553-557
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• 2013

The stretching vibration of OH of ice Ih is studied by Car-Parrinello molecular dynamics in regarding the effect of mixed H/D contamination while the vibrational spectrum is considered by velocity-velocity autocorrelations of the sampled ensemble. When hydrogen atoms are immersed randomly into the deuterated ice, a typical vibrational frequency of OH stretching mode is observed to be similar to that from the pure $H_2O$ ice. When focusing on the correlation of isolated neighboring OH stretching, a narrower and blue shifted peak is observed at the high frequency range as a result of the screening from the complex many body correlations by $D_2O$ environment. It is also specifically related to the symmetric intermolecular correlations between neighboring OH stretching modes. More enhanced high frequency range can be explained by the expansion of such two body correlations to collective many body correlations among all possible OH stretching modes. This contribution becomes important when it involves in chemical interactions via excitation of such vibrational states.

• Bulletin of the Korean Chemical Society
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• v.25 no.7
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• pp.1061-1064
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• 2004

Molecular visualization software has the common objective of manipulation and interpretation of data from numerical simulations. They visualize many complicated molecular structures with personal computer and workstation, to help analyze a large quantity of data produced by various computational methods. However, users are often discouraged from using these tools for visualization and analysis due to the difficult and complicated user interface. In this regard, we have developed an easy-to-use three-dimensional molecular visualization and analysis program named POSMOL. This has been developed on the Microsoft Windows platform for the easy and convenient user environment, as a compact program which reads outputs from various computational chemistry software without editing or changing data. The program animates vibration modes which are needed for locating minima and transition states in computational chemistry, draws two and three dimensional (2D and 3D) views of molecular orbitals (including their atomic orbital components and these partial sums) together with molecular systems, measures various geometrical parameters, and edits molecules and molecular structures.

• Advances in nano research
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• v.11 no.6
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• pp.607-620
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• 2021

In this paper, the vibrations of boron nitride nanotubes (BNNTs) are investigated by considering the electric field. To consider the size effect at nanoscale dimensions, the surface elasticity theory is exploited. The equations of motion of the BNNTs are obtained by applying Hamilton's principle, and the clamped-guided boundary conditions are also considered. The governing equations and boundary conditions are discretized using the differential quadrature method (DQM), and the natural frequency is obtained by using the eigenvalue problem solution. The results are compared with the molecular dynamic simulation in order to validate the accurate values of the surface effects. In the molecular dynamics (MD) simulation, the potential between boron and nitride atoms is considered as the Tersoff type. The Timoshenko beam model is adopted to model BNNT. The vibrations of two types of zigzag and armchair BNNTs are considered. In the result section, the effects of chirality, surface elasticity modulus, surface residual tension, surface density, electric field, length, and thickness of BNNT on natural frequency are investigated. According to the results, it should be noted that, as an efficient non-classical continuum mechanic approach, the surface elasticity theory can be used in scrutinizing the dynamic behavior of BNNTs.

• Bulletin of the Korean Chemical Society
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• v.18 no.1
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• pp.121-123
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• 1997

• Journal of the Korean GEO-environmental Society
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• v.13 no.12
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• pp.27-33
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• 2012

The purpose of this study is to evaluate the field applicability of Quantum Stick in scale deposit prevention for subway tunnels in Seoul. This technology was installed into drainpipes and its performance was monitored through occasional site visits. SEM and EDS were also performed on scale collected from these drain pipes. Results showed a decrease in scale deposits due to Quantum Stick treatment. In the field test, the device was found to be effective in preventing scale formation in new pipes as well as reducing existing scale in previously installed pipes. However, further investigations are necessary to account for various environmental conditions. In conclusion, the results indicate that molecular Vibration technology is effective in suppressing scale formation.

• Coupled systems mechanics
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• v.6 no.2
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• pp.207-227
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• 2017

In this paper Timoshenko beam theory is employed to investigate the vibration characteristics of functionally graded carbon nanotube-reinforced composite (FG-CNTRC) Beams with a stiff core in thermal environment. The material characteristic of carbon nanotubes (CNT) are supposed to change in the thickness direction in a functionally graded form. They can also be calculated through a micromechanical model where the CNT efficiency parameter is determined by matching the elastic modulus of CNTRCs calculated from the rule of mixture with those gained from the molecular dynamics simulations. The differential transform method (DTM) which is established upon the Taylor series expansion is one of the effective mathematical techniques employed to the differential governing equations of sandwich beams. Effects of carbon nanotube volume fraction, slenderness ratio, core-to-face sheet thickness ratio, different thermal environment and various boundary conditions on the free vibration characteristics of FG-CNTRC sandwich beams are studied. It is observed that vibration response of FG-CNTRC sandwich beams is prominently influenced by these parameters.

• Structural Engineering and Mechanics
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• v.73 no.1
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• pp.37-52
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• 2020

This paper investigates the free and forced longitudinal vibration of a double nanorod system using doublet mechanics theory. The doublet mechanics theory is a multiscale theory spanning between lattice dynamics and continuum mechanics. Equations of motion and boundary conditions for the double nanorod system are obtained using Hamilton's principle. Clamped-clamped and clamped-free boundary conditions are considered. Frequencies and dynamic displacements are determined to demonstrate the effects of length scale parameter of considered material and geometry of the nanorods. It is shown that frequencies obtained by the doublet mechanics theory are bounded from above (van Hove singularity) and unlike classical elasticity theory doublet mechanics theory predicts finite number of modes depending on the length of the nanotube. The present doublet mechanics results have been compared to molecular dynamics, experimental and nonlocal theory results and good agreement is observed between the present and other mentioned results. The difference between wave frequencies of graphite is less than 10% between doublet mechanics and experimental results near to the end of the first Brillouin zone.

• Bulletin of the Korean Chemical Society
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• v.22 no.6
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• pp.605-610
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• 2001

The molecular geometries and harmonic vibrational frequencies of dibenzofuran in the ground and lowest triplet state have been calculated using the Hartree-Fock and Becke-3-Lee-Yang-Parr(B3LYP)density functional methods with the 6-31G basis set. Upon the excitation to the lowest triplet state, the molecular structure retains the planar form but distorts from a benzene-like to a quinone-like form in skeleton. Scaled vibrational frequencies for the ground and lowest triplet state obtained from the B3LYP calculation show excellent agreement with the available experimental data. A few vibrational fundamentals for both states are newly assigned based on the B3LYP results.