• Elastomers and Composites
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• v.37 no.4
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• pp.234-243
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• 2002

A general scheme of a rubber structure is proposed. Using the thermomechanical method(TMA), some changes in the molecular and topological structures for uncured and cured, and unfilled and filled rubbers during processing are shown. In our investigations as region it is understood a complex structure, which is expressed at the thermomechanical curve(TMC) as a zone differed from others in thermal expansion properties. This zone is between the noticed temperatures of relaxation transitions, usually on the level like those determined by DMTA at 1Hz. These regions, which shares, are not stable, and differ in molecular-weight distribution(MWD) of chain fragments between the junctions. Differences in dynamics of the formation of the molecular and topological structures of a vulcanizate are dependent on the rubber formulation, mixing technology and curing time. Some of characteristics of these regions correlate with mechanical properties of vulcanizates what is shown for NR rubbers containing ENR or CPE as a polymeric additive. It is well known that the state of order influences diffusivity of low-molecular substances into the polymer matrix. Because of this, the two topological amorphous regions should influence the distribution of the ingredients and resulting in rubber compounds' heterogeneity, and related properties of cured rubber. Investigation of this problem is expected to be, in the future, one of the essential factors in determining further improvement of polymeric materials properties by compounding with additives and in reprocessing of rubber scrap.

• Journal of the Korean Ceramic Society
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• v.53 no.3
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• pp.295-300
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• 2016

To investigate the thermal conductivity and the structural properties of naturally cooled excimer-laser annealed Si, molecular-dynamics (MD) simulations have been performed. The thermal conductivity of crystalline Si (c-Si) was measured by direct method at 1000 K. Steady-state heat flow was measured using a stationary temperature profile; significant deviations from Fourier's law were not observed. Reliable processes for measuring the thermal conductivity of c-Si were presented. A natural cooling process to admit heat flow from molten Si (l-Si) to c-Si was performed using an MD cell with a size of $48.9{\times}48.9{\times}97.8{\AA}^3$. During the cooling process, the temperature of the bottom $10{\AA}$ of the MD cell was controlled at 300 K. The results suggest that the natural cooling system described the static structural property of amorphous Si (a-Si) well.

• Macromolecular Research
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• v.8 no.6
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• pp.261-267
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• 2000

It is well known that poly(cyclohexylene dimethylene terephthalate) (PCT) is used as the engineering plastics with high melting temperature and fast crystallization rate compared with poly(butylene terephthalate)(PBT). However, poor thermal stability of PCT has limited its practical application due to the drastic decrease of molecular weight during the processing temperature. In order to improve the thermal stability of PCT homopolymer, the copolymer of PCT and PBT was synthesized and the thermal properties of the copolymer have been studied. P(CT/BT) copolymer was obtained by condensation polymerization of DMT, CHDM, and 1,4-butanediol. The chemical structure and composition of the copolymer was investigated by FTIR and NMR analysis. The thermal behavior of copolymer was studied using DSC and it was found that the crystallization-melting behavior of the copolymer was observed for the whole composition range. TGA analysis exhibited that P(CT/BT) copolymer is more stable at the initial stage of thermal decomposition compared with PCT and PBT homopolymers.

• Proceedings of the Polymer Society of Korea Conference
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• 2006.10a
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• pp.333-333
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• 2006

We synthesized two novel polynorbornene derivatives, chiral poly(norbornene acid methyl ester) (C-PNME) and racemic poly(norbornene acid n-butyl ester) (R-PNME), which are potential low dielectric constant materials for applications in advanced microelectronic and display devices. Thin films of these polymers deposited on substrates were investigated by structural analyses using synchrotron grazing incidence X-ray scattering, specular reflectivity and ellipsometry. These analyses provided important information on the structure, electron density gradient across film thickness, chain orientation, refractive index and thermal expansion of the polymers in substrate-supported thin films. The structural characteristics and properties of the thin films were first dependent on the polymer chain' tacticity and further influenced by film thickness and thermal annealing.

• Interaction and multiscale mechanics
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• v.1 no.4
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• pp.397-409
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• 2008

The interfacial thermal resistance of pristine and defective carbon nanotubes (CNTs) embedded in low-density polyethylene matrix is studied in this paper. Interface thermal resistance in nanosystems is one of the most important factors that lead to the large variation in thermal conductivities in literature and the novelty of this paper lies in the estimation of the interfacial thermal resistance for defective nanotubes-systems. Thermal properties of CNT nanostructures are estimated using molecular dynamics (MD) simulations and the simulations were carried out for various temperatures by rescaling the velocities of carbon atoms in the nanotube. This paper also deals with the mesoscale thermal conductivities of composite systems, using effective medium theories by considering the size effect in the form of interfacial thermal resistance and also using the conventional micromechanical methods like Hashin-Shtrikman bounds and Wakashima-Tsukamoto estimates.

• Bulletin of the Korean Chemical Society
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• v.34 no.10
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• pp.2931-2936
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• 2013

This paper presents results for the calculation of transport properties of noble gases (He, Ne, Ar, Kr, and Xe) at 273.15 K and 1.00 atm using equilibrium molecular dynamics (EMD) simulations through a Lennard-Jones (LJ) intermolecular potential. We have utilized the revised Green-Kubo formulas for the stress (SAC) and the heat-flux auto-correlation (HFAC) functions to estimate the viscosities (${\eta}$) and thermal conductivities (${\lambda}$) of noble gases. The original Green-Kubo formula was employed for diffusion coefficients (D). The results for transport properties (D, ${\eta}$, and ${\lambda}$) of noble gases at 273.15 and 1.00 atm obtained from our EMD simulations are in a good agreement with the rigorous results of the kinetic theory and the experimental data. The radial distribution functions, mean square displacements, and velocity auto-correlation functions of noble gases are remarkably different from those of liquid argon at 94.4 K and 1.374 $g/cm^3$.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.31 no.2 s.257
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• pp.237-244
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• 2007

In order to obtain mechanical properties of CNT/Polymer nano-composites, molecular dynamics simulation is performed. Overall system was modeled as a flexible unit cell in which carbon nanotubes are embedded into a polyethylene matrix for N $\sigma$ T ensemble simulation. COMPASS force field was chosen to describe inter and intra molecular potential and bulk effect was achieved via periodic boundary conditions. In CNT-polymer interface, only Lennard-Jones non-bond potential was considered. Using Parrinello-Rahman fluctuation method, mechanical properties of orthotropic nano-composites under various temperatures were successfully obtained. Also, we investigated thermal behavior of the short CNT reinforced nanocomposites system with predicting glass transition temperature.

• Proceedings of the Korean Fiber Society Conference
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• 1997.10a
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• pp.32-35
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• 1997

Aggregation states ans electro-optic properties of a binary mixture by mixing a side chain type liquid crystalline polymer(LCP) and a low molecular weight liquid crystal(LMLC) have been studied. Side chain liquid crystalline polysiloxanes were synthesized from allyl bromide, p-hydroxy benzoic acid, p-cyanophenol, p-methoxyphenol and polysiloxanes. Low molecular weight liquid crystals were synthesized from allyl bromide, p-hydroxy benzoic acid and 4-cyano 4'-hydroxy biphenyl. And then, their properties were compared with blended liquid crystals. The thermal properties of the blended liquid crystals were evaluated using differential scanning calorimetry. The phase behavior of blended sample with temperature were also observed polarized microscope with hot stage. Thus, it seemed to us that a study of LC polysiloxanes with LMLC would be useful, especially in view of the fact that, systematic investigations have been carried out on the effects of changes in LCP/LMLC binary system on the properties of this relatively new type of liquid crystal.

• 한국정보디스플레이학회:학술대회논문집
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• 2006.08a
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• pp.1378-1381
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• 2006

The CNTs are the most extensively studied material which are characterized by the complete property of matter, structure, and the large thermal conductivity (Thermal conductivity of $CNTs\;{\sim}>2000W/mK$ vs. Thermal conductivity of Aluminum ${\sim}\;>204W/mK$). Thus, they are successfully applied to the various fields. However, due to the strong agglomeration caused by the van der waal's force, their applications are limited. In the present study, a new method for CNTs dispersion was developed by using the mechanical dispersion, acid treatment, and then Cu was coated. This process produces CNTs/Cu nanocomposite powders, whereby the CNTs are homogeneously located within the Cu powders. The thermal properties of the CNTs/Cu nanocomposite were investigated.

• Bulletin of the Korean Chemical Society
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• v.28 no.10
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• pp.1689-1696
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• 2007

Equilibrium molecular dynamics (EMD) simulations are used to evaluate the transport coefficients of argonkrypton mixtures at two liquid states (state A: 94.4 K and 1 atm; state B: 135 K and 39.5 atm) via modified Green-Kubo formulas. The composition dependency of the volume at state A obeys close to the linear model for ideal liquid mixture, while that at state B differs from the linear model probably due to the high pressure. The radial distribution functions for the Ar-Kr mixture (x = 2/3) show a mixing effect: the first peak of g11 is higher than that of g(r) for pure Ar and the first peak of g22 is lower than that of g(r) for pure Kr. An exponential model of engineering correlation for diffusion coefficient (D) and shear viscosity (η) is superior to the simple linear model for ideal liquid mixtures. All three components of thermal conductivity (λpm, λtm, and λti) at state A and hence the total thermal conductivity decrease with the increase of x. At state B, the change in λtm is dominant over those in λpm and λti, and hence the total thermal conductivity decrease with the increase of x.