• Bulletin of the Korean Chemical Society
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• v.34 no.12
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• pp.3800-3804
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• 2013

In this study, molecular dynamics simulations of SPC/E (extended simple point charge) model have been carried out in the canonical NVT ensemble over the range of temperatures 300 to 550 K with and without Ewald summation. The quaternion method was used for the rotational motion of the rigid water molecule. Radial distribution functions $g_{OO}(r)$, $g_{OH}(r)$, and $g_{HH}(r)$ and self-diffusion coefficients D for SPC/E water were determined at 300-550 K and compared to experimental data. The temperature dependence on the structural and diffusion properties of SPC/E water was discussed.

• The Korean Journal of Pharmacology
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• v.29 no.1
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• pp.149-156
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• 1993

Intramolecular excimerization of 1,3-di(1-pyrenyl)propane (Py-3-Py) and fluorescence polarization of 1,6-diphenyl-1,3,5-hexatriene (DPH) were used to examine the effects of ethanol on the rate and range of lateral diffusion of bulk bilayer structures of plasma membrane vesicles isolated from cultured mouse myeloma cell line Sp2/0-Ag14 (Sp2/0-PMV). In a concentration-dependent manner, ethanol increased the excimer to monomer fluorescence intensity ratio (I'/I) of Py-3-Py in the Sp2/0-PMV and decreased the anisotropy (r), limiting anisotropy $(r_{\infty})$, and order parameter (S) of DPH in the Sp2/0-PMV. This indicates that ethanol increased both the lateral and rotational diffusion of the probes in the Sp2/0-PMV. Selective quenching of DPH by trinitrophenyl groups was utilized to examine the transbilayer asymmetric rotational diffusion of the Sp2/0-PMV. The anisotropy (r), limiting anisotropy $(r_{\infty})$, and order parameter (S) of DPH in the inner monolayer were 0.022, 0.029, and 0.063, respectively, greater than calculated for the outer monolayer of the Sp2/0-PMV. Selective quenching of DPH by trinitrophenyl groups was also utilized to examine the transbilayer asymmetric effects of ethanol on the range of rotational diffusion of the Sp2/0-PMV. Ethanol had a greater fluidizing effect on the outer monolayer as compared to the inner monolayer of the Sp2/0-PMV. It has been proven that ethanol exhibits a selective rather than nonselective fluidizing effect within transbilayer domains of the Sp2/0-PMV.

• Bulletin of the Korean Chemical Society
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• v.15 no.7
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• pp.553-559
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• 1994

Dynamics of $CH_2CI$ group in ${\alpha},2,6$-trichlorotoluene dissolved in $CDCl_3$ was studied by observing various relaxation modes for $^{13}C$ under proton undecoupled condition. Partially relaxed $^{13}C$ spectra were obtained at $34^{\circ}C$ as a function of evolution time after applying various designed pulse sequences to this $AX_2$ spin system. It was found that nonlinear regression analysis of the relaxation data for these magnetization modes could provide the information about dipolar and spin-rotational auto-correlation and cross-correlation spectral densities for fluctuation of the $^{13}C-^1H$ internuclear vector in $CH_2Cl$ group. The results show that the effect of cross-correlation is comparable in magnitude to that of auto-correlation and the relaxation in this spin system is dominated by dipolar mechanism rather than spin-rotational one. From the resulting spectral density data we could calculate the bond angle ${\angle}HCH\;(105.1$^{\circ}$) and elements of the rotational diffusion tensor for $CH_2Cl$ group.

• 유체기계공업학회:학술대회논문집
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• 2001.11a
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• pp.149-155
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• 2001

Recently, it is required to design higher stage pressure ratio compressor while maintaining equal adiabatic efficiency. To increase the stage pressure ratio, blade rotational speed or diffusion factor should be increased. In the case of increasing rotational speed, relative speed of flow at blade leading edge is well supersonic. In supersonic blade, total pressure loss is mainly due to shock wave and blade leading edge thickness should be very thin to minimize the shock wave loss. As a result, the blade is like to be week in terms of mechanical strength and the manufacturing cost is very high because NC machining is necessary. It is also one of big hurdle to overcome to make small compressor. In this paper, the effects of blade leading edge to the performance of supersonic blade In terms of total pressure loss. The efficiency of already known method to make thin blade leading edge from the casted blade with rather thick leading edge thickness is also assessed.

• 한국연소학회:학술대회논문집
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• 2004.11a
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• pp.97-106
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• 2004

Stability of laminar premixed planar flames inclined in gravitational field which generate vorticity is asymptotically examined. The flame structure is resolved by a large activation energy asymptotics and a long wave approximation. The coupling between hydrodynamics and diffusion processes is included and near-unity Lewis number is assumed. The results show that as the flame is more inclined from the horizontal plane it becomes more unstable due to not only the decrease of stabilizing effect of gravity but also the increase of destabilizing effect of rotational flow. The obtained dispersion relation involves the Prandtl number and shows the destabilizing effect of viscosity. The analysis predicts that the phase velocity of unstable flame wave depends on not only the flame angle but also the Lewis number. For relatively short wave disturbances, still much larger than flame thickness, the most unstable wavelength is nearly independent on the flame angle and the flame can be stabilized by gravity and diffusion mechanism.

• Journal of the Korean Society of Combustion
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• v.9 no.4
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• pp.9-21
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• 2004

Stability of laminar premixed planar flames inclined in the gravitational field is asymptotically examined. The flame structure is resolved by a large activation energy asymptotics and a long wave approximation. The coupling between hydrodynamics and diffusion processes is included and near-unity Lewis number is assumed. The results show that as the flame is more inclined from the horizontal plane it becomes more unstable due to not only the decrease of stabilizing effect of gravity but also the increase of destabilizing effect of rotational flow. The obtained dispersion relation involves the Prandtl number and shows the destabilizing effect of viscosity. The analysis predicts that the phase velocity of unstable flame wave depends on not only the flame angle but also the Lewis number. For relatively short wave disturbances, still much larger than flame thickness, the most unstable wavelength is nearly independent on the flame angle and the flame can be stabilized by gravity and diffusion mechanism.

• Journal of Korean Society for Atmospheric Environment
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• v.8 no.3
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• pp.162-168
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• 1992

Numerical solutions to the advection equations used for long-range transport air pollution models are calculated using three numerical methods; Antidiffusion correction method(Smolarkiewicz, 1983), Positive definite advecton scheme obtained by nonlinear renormalization of the advective fluxes(Bott, 1989), and Positive definite pseudospectral method(Bartnicki, 1989). Accuracy, numerical diffusion and computational time requirement are compared for two-dimensional transport calculations in a uniform rotational flow field. The solutions from three methods are positive definite. Bartnicki(1989)'s method is most conservative but requires approximately 10 times as much computational time as Smolarkiewicz(1983)'s method of which numerical diffusion is the largest. All three methods are more conservative for a cone shape initial condition than for a rectangular block initial condition with a steep gradient.

• Journal of the Korean Magnetic Resonance Society
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• v.13 no.1
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• pp.35-55
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• 2009

The two correlation times previously obtained in our coupled $^{13}C$ relaxation measurement for the methyl group in 2,6-dichlorotoluene may be used as a criterion for evaluating the reorientation dynamics of an internal rotor. We numerically tested an extended diffusion model and the Smoluchowski diffusion equation to see how the rotational inertial effect and jump character contribute to the internal correlation time ratio of the internal rotor. We also analytically solved the general jump model with three different rate constants in a sixfold symmetric potential barrier. By assuming that the internal rotation of the methyl group in 2,6-dichlorotoluene can be described in terms of jumps among sixfold harmonic potential wells, we can conclude that the jump model satisfactorily reproduce the experimental data and the rate for sixfold jump is at least 1.53 times as great as that of a threefold jump.

• Bulletin of the Korean Chemical Society
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• v.25 no.5
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• pp.737-741
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• 2004

We presents new results for transport properties of dumbbell fluids by equilibrium molecular dynamics (EMD) simulations using Green-Kubo and Einstein formulas. It is evident that the interaction between dumbbell molecules is less attractive than that between spherical molecules which leads to higher diffusion and to lower friction. The calculated viscosity, however, is almost independent on the molecular elongation within statistical error bar, which is contradicted to the Stokes' law. The calculated thermal conductivity increases and then decreases as molecular elongation increases. These results of viscosity and thermal conductivity for dumbbell molecules by EMD simulations are inconsistent with the earlier results of those by non-equilibrium molecular dynamics (NEMD) simulations. The possible limitation of the Green-Kubo and Einstein formulas with regard to the calculations of viscosity and thermal conductivity for molecular fluids such as the missing rotational degree of freedom is pointed out.

• Proceedings of the Korean Fiber Society Conference
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• 2003.10a
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• pp.5-6
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• 2003

Kinetic study on the colloidal crystallization of single component and mixture of different sizes or densities of spheres was made in the exhaustively deionized suspensions and in microgravity, and compared with the results in normal gravity. Colloidal crystallization rates were retarded in microgravity for single component of spheres, whereas rates of alloy crystallization were enhanced substantially in microgravity. The rotational diffusion coefficients of colloids and the formation reaction rates of colloidal silica spheres were also studied in microgravity.