• Proceedings of the Korean Vacuum Society Conference
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• 1999.07a
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• pp.177-177
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• 1999

The surface structure of epitaxial $\alpha$-Fe2O3(0001) grown on $\alpha$-Al2O3(0001) has been investigated using intermediate-energy x-ray photoelectron diffraction. Comparison of experiment with quantum mechanical scattering theory reveals that the surface is Fe-terminated, and that the first four layer spacings are -41%, +18%, -8%, and +47% of the associated bulk values, respectively. these results agree reasonably well with the predictions of molecular mechanics and spin-density functional theory previously reported in the literature for the Fe-terminated surface. however, we find no evidence for and O-terminated surface predicted to be stable by spin-density functional theory.

• Coupled systems mechanics
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• v.5 no.4
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• pp.305-314
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• 2016

We utilize first-principles calculations within density-functional theory to investigate the possibility of strain engineering in the tuning of the band structure of two-dimensional $MoS_2$. We find that the band structure of $MoS_2$ monolayers transits from direct to indirect when mechanical strain is applied. In addition, we discuss the change in the band gap energy and the critical stains for the direct-to-indirect transition under various strains such as uniaxial, biaxial, and pure shear. Biaxial strain causes a larger change, and the pure shear stain causes a small change in the electronic band structure of the $MoS_2$ monolayer. We observe that the change in the interaction between molecular orbitals due to the mechanical strain alters the band gap type and energy.

• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.385-397
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• 2014

신약을 개발하거나 단백질 구조를 예측하는데 Molecular Mechanics (MM)의 방법을 사용한다. 하지만, MM 만으로는 자연현상에서 일어나는 결과를 정확하게 기술하기 어렵다. 본 연구는 기존의 MM 방법으로는 정확히 예측이 불가능한 비 공유결합 중 하나인 ${\pi}-{\pi}$ interaction을 양자역학 계산을 통해 정확한 예측이 가능한지 보았다. ${\pi}-{\pi}$ interaction 이란 생체 내, 의약 화합물에서 발견되는 결합이기 때문에, 단백질과 결합하는 구조의 예측이 중요하다고 할 수 있다. 본 실험은 ${\pi}-{\pi}$ interaction을 갖는 Sandwich, T shape, 그리고 Parallel displaced 세 가지 모형을 가지고 양자역학 계산을 수행하였다. 양자역학 계산은 DFT의 세가지 함수 M06_2X, M05_2X, B3LYP를 이용하였다. 실험결과에서 세 가지 함수가 각기 다른 결과를 보였는데, M06_2X의 결과에서 ${\pi}-{\pi}$ interaction을 더 정확하게 계산하였다. 이러한 결과를 바탕으로, 양자역학의 방법을 통해 MM에서는 예측이 불가능한 ${\pi}-{\pi}$ interaction을 계산 할 수 있고 이 부분을 고려하여 화합물 간의 결합구조를 예측을 향상시킬 수 있다.

• Bulletin of the Korean Chemical Society
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• v.23 no.6
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• pp.891-896
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• 2002

The structures and energies of p-tert-butylcalix[4]crown-6-ether(1) in various conformers and their alkyl ammonium complexes have been calculated by ab initio HF/6-31G quantum mechanics method. We have tried to obtain the relative affinity of partial-cone and 1,3-alternate conformers of 1 for alkyl ammonium guests by comparison with its cone-shaped analogue. We have also calculated the relative complexation efficiency of these host-guest complexes focusing on the binding sites of $crown-\sigma-enther$ moiety or benzene-rings pocket of the host molecule 1. These calculations revealed that the crown moiey has better complexation efficiency than upper rim part of calyx[4]arene that is in similar trend to the cone-shaped complexes.

• JSTS:Journal of Semiconductor Technology and Science
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• v.7 no.3
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• pp.133-139
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• 2007

Future MEMS systems will be composed of larger varieties of devices with very different functionality such as electronics, mechanics, optics and bio-chemistry. Integration technology of heterogeneous devices must be developed. This article first deals with the current development trend of new fabrication technologies; those include self-assembling of parts over a large area, wafer-scale encapsulation by wafer-bonding, nano imprinting, and roll-to-roll printing. In the latter half of the article, the concept towards the heterogeneous integration of devices and functionality into micro/nano systems is described. The key idea is to combine the conventional top-down technologies and the novel bottom-up technologies for building nano systems. A simple example is the carbon nano tube interconnection that is grown in the via-hole of a VLSI chip. In the laboratory level, the position-specific self-assembly of nano parts on a DNA template was demonstrated through hybridization of probe DNA segments attached to the parts. Also, bio molecular motors were incorporated in a micro fluidic system and utilized as a nano actuator for transporting objects in the channel.

• Proceedings of the Korean Society For Composite Materials Conference
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• 2004.04a
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• pp.165-168
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• 2004

Carbon nanotube is a geometrical frame-like structure and the primary bonds between two nearest-neighboring atoms act like beam members, whereas an individual atom acts as the joint of the related beam members. The sectional property parameters of these beam members are obtained from molecular mechanics. Computations of the elastic deformation of single-walled carbon nanotubes reveal that the Young's moduli of carbon nanotubes vary with the tube diameter and are affected by their helicity. With increasing tube diameter, the Young's moduli of carbon nanotubes approach the Young's modulus of graphite.

• Bulletin of the Korean Chemical Society
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• v.18 no.10
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• pp.1076-1082
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• 1997

The infrared, Raman, and jet-cooled laser-induced fluorescence excitation spectra of 1,2,3,4-tetrahydronaphthalene have been recorded and analyzed. The observed vibrations have been assigned to understand the conformational behaviors in its electronic ground (S0) and excited (S1) states. Ab initio at the HF/6-31G** level and molecular mechanics (MM3) force field calculations have been carried out to generate the complete normal mode frequencies of the molecule in its S0 state. The vibrational frequencies calculated from the ab initio method show a better agreement with the observed infrared and Raman frequencies than those calculated from the MM3 method. In several cases, the normal mode calculations were very helpful to clarify some ambiguities of previous assignments. In addition, the ring inversion process between two twisted conformers of 1,2,3,4-tetrahydronaphthalene has been reexamined utilizing ab initio calculation. The results show that the ring inversion energy is in the range of 3.7-4.3 kcal/mol which is higher than the previously reported AM1 value of 2.1 kcal/mol.

• Multiscale and Multiphysics Mechanics
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• v.1 no.1
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• pp.65-76
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• 2016

In this study, an influence of local variation of nanoparticulate volume fraction on the homogenized elastic properties is investigated. It is well known that interface effect is dependent on the radius and volume fraction of reinforced nanofillers. However, there is no study on the multiscale modeling and analysis of polymer nanocomposites including polydispersed nanoparticles with consideration of interphase zone, which is dependent on the volume fraction of corresponding nanoparticles. As results of numerical examples, it is confirmed that an influence of local variation of nanoparticulate volume fraction should be considered for non-dilute system such as cluster of nanoparticles. Therefore representative volume element analysis is conducted by considering local variation of nanoparticle volume fraction in order to analyze the practical size of cell including hundreds of nanoparticles. It is expected that this study could be extended to the multiparticulate nanocomposite systems including polydispersed nanoparticles.

• Bulletin of the Korean Chemical Society
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• v.14 no.2
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• pp.262-265
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• 1993

Conformational free energy calculations using an empirical potential function and a hydration shell model (program CONBIO) were carried out on antifungal agent fluconazole in the unhydrated and hydrated states. The initial geometry of fluconazole was obtained from two minimized fragments of it using a molecular mechanics MMPMI and followed by minimizing with a semiempirical AM1 method. In both states, the feasible conformations were obtained from the calculations of conformational energy, conformational entropy, and hydration free energy by varying all the torsion angles of the molecule. The intramolecular hydrogen bonds of isopropyl hydroxyl hydrogen and triazole nitrogens and the structural flexibility are of significant importance in stabilizing the conformations of fluconazole in both states. Hydration is proved to be one of the essential factors in stabilizing the overall conformation in aqueous solution. Two F atoms of phenyl ring are not identified as an essential key in determining the stable conformations and may be responsible for the interaction with the receptor of fluconazole.

• Bulletin of the Korean Chemical Society
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• v.13 no.2
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• pp.173-176
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• 1992

The spectroscopic studies of the 5,7-dimethoxycoumarin(5,7-DMC) and 4,5',8-trimethylpsoralen(TMP) and the conformational stability of 5,7-DMC-thymidine, 4,5',8-TMP-thymine were carried out by the CNDO/S and molecular mechanics calculation. Theoretical transition energies and direction of polarizations calculated by the CNDO/S method have been used for the interpretation of the observed results. The calculated absorption spectra of 5,7-DMC are qualitatively similar to experimental ones with their characteristic visible bands. MM2 force field calculation on the possible $C_4-cyclophotoadducts$ formed between 5,7-DMC and thymidine through a cycloaddition. of $C_3$, $C_4$ bond of 5,6-DMC to $C_5$, $C_6$ bond of thymidine showed the most stable photocycloadduct to have the anti-head to tail configuration. The major photoadduct of 4,5',8-TMP-thymine has the cis-anti configuration.