• Macromolecular Research
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• 제11권5호
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• pp.303-310
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• 2003

The phase behavior of binary blends of dimethylpolycarbonate-tetramethyl polycarbonate (DMPCTMPC) copolycarbonates and styrene-acrylonitrile (SAN) copolymers has been examined and then compared with that of DMPC/TMPC/SAN ternary blends having the same chemical components and compositions except that the DMPC and TMPC were present in the form of homopolymers. Both binary and ternary blends were miscible at certain blends compositions, and the miscible blends showed the LCST-type phase behavior or did not phase separated until thermal degradation temperature. The miscible region of binary blends is wider than that of the corresponding ternary blends. Furthermore, the phase-separation temperatures of miscible binary blends are higher than those of miscible ternary blends at the same chemical compositions. To explain the destabilization of polymer mixture with the increase of the number of component, interaction energies of binary pairs involved in these blends were calculated from the phase separation temperatures using lattice-fluid theory and then the phase stability conditions for the polymer mixture was analyzed with volume fluctuation thermodynamics.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2009년도 제38회 동계학술대회 초록집
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• pp.61-61
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• 2010

In the present work, we present the optimized the hybrid structures of carbon nanotubes (CNTs) and metal nanocomposites including Cu, Al, Co and Ni using the first principle calculations based on the density functional theory. Introduction of CNTs into a metal matrix has been considered to improve the mechanical properties of the metal matrix. However, the binding energy between metals and pristine CNTs wall is known to be so small that the interfacial slip between CNTs and the matrix occurs at a relatively low external stress. The application of defective or functionalized CNTs has thus attracted great attention to enhance the interfacial strength of CNT/metal nanocomposites. Herein, we design the various hybrid structures of the single wall CNT/metal complexes and characterize the interaction between single wall CNTs and various metals such as Cu, Al, Co or Ni. First, differences in the binding energies or electronic structures of the CNT/metal complexes with the topological defects, such as the Stone-Wales and vacancy, are compared. Second, the characteristics of functionalized CNTs with various surface functional groups, such as -O, -COOH, -OH interacting with metals are investigated.We found that the binding energy can be enhanced by the surface functional group including oxygen since the oxygen atom can mediate and reinforce the interaction between carbon and metal. The binding energy is also greatly increased when it is absorbed on the defects of CNTs. These results strongly support the recent experimental work which suggested the oxygen on the interface playing an important role in the excellent mechanical properties of the CNT-Cu composite[1].

• Nuclear Engineering and Technology
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• 제54권11호
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• pp.4209-4214
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• 2022

Precise modelling of the interaction of ions with materials is important for many applications including material characterization, ion implantation in devices, thermonuclear fusion, hadron therapy, secondary particle production (e.g. neutron), etc. In this study, a new approach using the Geant4 toolkit in combination with the Bayesian regularization (BR) learning algorithm of the feed-forward neural network (FFNN) is developed to estimate the range of ions in materials accurately and quickly. The different incident ions at different energies are interacted with the target materials. The Geant4 is utilized to model the interactions and to calculate the range of the ions. Afterward, the appropriate architecture of the FFNN-BR with the relevant input features is utilized to learn the modelled ranges and to estimate the new ranges for the new cases. The notable achievements of the proposed approach are: 1- The range of ions in different materials is given as quickly as possible and the time required for estimating the ranges can be neglected (i.e. less than 0.01 s by a typical personal computer). 2- The proposed approach can generalize its ability for estimating the new untrained cases. 3- There is no need for a pre-made lookup table for the estimation of the range values.

• Macromolecular Research
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• 제9권4호
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• pp.185-196
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• 2001

The self-assembly of block copolymers can lead to a variety of ordered structures on a nanometer scale. In this article, the self-assembling behaviors of triblock copolymers in the melt and the selective solvent are described with the results obtained from the computer simulations. With the advances of computing power, computer simulations using molecular dynamics and Monte Carlo techniques make it possible to study very complicated phenomena observed in the self-assembly of triblock copolymer. 13king full advantage of the computer simulation based on well-defined model, the effects of various structural and thermodynamic parameters such as the copolymer composition, the block sequence, the pairwise interaction energies, and temperature on the self-assembly are discussed in some detail. Some simulation results are compared with experimental ones End analyzed by comparing them with the theoretical treatment.

• Archives of Pharmacal Research
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• 제10권1호
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• pp.29-35
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• 1987

The effect of drug addition on the bovine serum albumin (BSA)-edible dye complex was studied by spectrophotometric method. The edible dyes tested were amranth, erythrosine, tatrazine and sunset yellow. The moles of bound dye per protein mole and free energies for edible dyes bounded were determined at pH 7.4. The values of free energy change by the addition of drughs to BSA-edible dye were ranged fro -6, 260 to 08030 cal/mole. In the wide range of edible dye concentration (0.3-$7{\times}10^{-5}$$^{-5}$ M), acetylsalicylic acid (ASA) showed pattern of displacement different from that of dye. It was assumed that ASA has different binding mechanisms from edible dye.

• Structural Engineering and Mechanics
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• 제12권2호
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• pp.189-200
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• 2001

This paper presents an experimental modal analysis of perforated rectangular plates in air or in contact with water. The penetration of holes in the plates had a triangular pattern with P/D (pitch to diameter) 2.125, 2.500, 3.000 and 3.750. The plate was clamped along the plate edges by a number of bolts and nuts. The natural frequencies of the perforated plates in air were obtained by the analytical method based on the relation between the reference kinetic and maximum potential energies and compared with the experimental results. Good agreement between the results was found for the natural frequencies of the perforated plates in air. Additionally, it was empirically found that the natural frequencies of the perforated plate in air increase with an increase of P/D, on the other hand, the natural frequencies of the perforated plate in contact with water decrease with an increase of P/D.

• Interaction and multiscale mechanics
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• 제6권4호
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• pp.395-409
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• 2013

Molecular dynamics (MD) systems are highly nonlinear and nonlocal, and the conventional model order reduction methods are ineffective for MD systems. The RBF-POD method (Lee and Chen, 2013) employed a radial basis function (RBF) approximated potential energies and inter-atomic forces of MD systems under the framework of the proper orthogonal decomposition (POD) method for the reduced-order modeling of MD systems. In this work, we focus on the numerical procedures of the RBF-POD method and demonstrate how to apply this approach to the modeling of ds-DNA molecules under stretching and bending conditions.

• ETRI Journal
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• 제24권4호
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• pp.270-279
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• 2002

We present a self-consistent numerical method for calculating the conduction-band profile and subband structure of AlGaN/GaN single heterojunctions. The subband calculations take into account the piezoelectric and spontaneous polarization effect and the Hartree and exchange-correlation interaction. We calculate the dependence of electron sheet concentration and subband energies on various structural parameters, such as the width and Al mole fraction of AlGaN, the density of donor impurities in AlGaN, and the density of acceptor impurities in GaN, as well as the electron temperature. The electron sheet concentration was sensitively dependent on the Al mole fraction and width of the AlGaN layer and the doping density of donor impurities in the AlGaN. The calculated results of electron sheet concentration as a function of the Al mole fraction are in excellent agreement with some experimental data available in the literature.

• Bulletin of the Korean Chemical Society
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• 제25권4호
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• pp.452-459
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• 2004

The geometrical structures of various isomers of hexafluoro-1,3-butadiene (HFBD), tetrafluoro-1,3-butadiene (TFBD), and difluoro-1,3-butadiene (DFBD) have been studied theoretically. Natural steric and natural resonance theory (NRT) analyses indicate that the lower energy of skew s-cis conformer of hexafluoro-1,3-butadiene than that of the s-trans conformer is originated from the strong steric repulsions between fluorine atoms particularly in the s-trans conformer. The resonance structures generated by NRT also show that the lone electron pairs of fluorine atoms effectively extend the conjugation, and the large differences in energy among the structural isomers of tetrafluoro-1,3-butadiene and difluoro-1,3-butadiene are in part attributed to the differences in the delocalization energies, in addition to the steric repulsion between fluorine atoms. Other interatomic interactions, such as hydrogen bonding, also play important roles in determination of the structures of isomers of tetrafluoro-1,3-butadiene and difluoro-1,3-butadiene.

• E2M - 전기 전자와 첨단 소재
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• 제7권6호
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• pp.473-480
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• 1994

The electron tunnel effect in polvimide LB films sandwiched between metal electrodes has been investigated in the present work by a study of both the elastic and inelastic tunneling components. By the results of elastic tunneling experiments in Au/Pl/Au tunneling junction, we can judge the height and thickness of tunnel barrier. The inelastic current in Inelastic Electron Tunneling Spectroscopy(IETS) is due to the interaction of the tunneling electron with the vibrational modes of the molecular species in the barrier. Measurements are done on Au/PI/Pb tunneling junctions. The spectra obtained are the second derivatives of the current-voltage characteristics of these junctions : specifically, d$^{2}$1/dV$^{2}$ as a function of voltage V. Because the energies measured by IETS can be directly compared to those measured by infrared and Raman spectroscopy, IR-RAS spectroscopy also measured for reference.