• Journal of the Mineralogical Society of Korea
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• v.23 no.4
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• pp.367-375
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• 2010

Understanding the interactions between earth materials and fluids is essential for studying the diverse geological processes in the Earth's surface and interior. In order to better understand the interactions between earth materials and fluids, we explore the effect of specific surface area and porosity on structural parameters of pore structures. We obtained 3D pore structures, using random packing simulations of porous media composed of single sized spheres with varying the particle size and porosity, and then we analyzed configurational entropy for 2D cross sections of porous media and cube counting fractal dimension for 3D porous networks. The results of the configurational entropy analysis show that the entropy length decreases from 0.8 to 0.2 with increasing specific surface area from 2.4 to $8.3mm^2/mm^3$, and the maximum configurational entropy increases from 0.94 to 0.99 with increasing porosity from 0.33 to 0.46. On the basis of the strong correlation between the liquid volume fraction (i.e., porosity) and configurational entropy, we suggest that elastic properties and viscosity of mantle melts can be expressed using configurational entropy. The results of the cube counting fractal dimension analysis show that cube counting fractal dimension increases with increasing porosity at constant specific surface area, and increases from 2.65 to 2.98 with increasing specific surface area from 2.4 to $8.3mm^2/mm^3$. On the basis of the strong correlation among cube counting fractal dimension, specific surface area, and porosity, we suggest that seismic wave attenuation and structural disorder in fluid-rock-melt composites can be described using cube counting fractal dimension.

• Journal of the Korean Ceramic Society
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• v.24 no.6
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• pp.593-601
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• 1987

A thermodynamic model to predict the stability of the water-in-oil type emulsion and the size of the droplets in stable emulsions was developed. Using this model, the effects of various factors government the droplet size in the metal salt solution-kerosene-span 80 system for the preparation of Al2O3-ZrO2 composite powders were investigated. It was shown that the given emulsion systems were thermodynamically unstable in every case but could be kinetically meta stable. When radius ofthe droplet was below nm, the increase in entropy change due to the configurational contribution of small droplets dominated the total free energy change for emulsification. The optimum conditions under which smaller deoplet was obtained were proposed and the validity of the model was proved with diameters of the droplet and composite powders experimentally determined.

• Bulletin of the Korean Chemical Society
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• v.4 no.3
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• pp.133-139
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• 1983

To understand the importance of Y-base adjacent to the anticodon stabilizing codon-anticodon interaction, a study has been undertaken for the model compound involving the interaction between Y-base and anticodon as well as the participation of water molecule by calculating the conformational free energy using an empirical potential function. We restrict our analysis to sites directly associated with Y-base by varying only the backbone torsion angles of Y-base. The hydration and $Mg^{+2}$ binding effects on the conformational stability of Y-base are calculated and discussed. The free Y-base is proved to be less stable than the hydrated one. The free energy change due to the hydration of Y-base amounts to -119.5 kcal/mole, in which the conformational energy change is -142.4 kcal/mole and the configurational entropy change is -76.9 e. u. It is found that the water molecules bound to Y-base and $Mg^{+2}$ contribute to the conformation of Y-base dominantly.

• Bulletin of the Korean Chemical Society
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• v.12 no.5
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• pp.495-499
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• 1991

The changes in the free energy and hydration free energy of N-acetyl-N'-methylalaninamide in the unhydrated and hydrated states were calculated with ECEPP/2 and the hydration shell model. The configurational entropy change of each conformation in both states were computed by a harmonic method. To understand the hydration structure of each hydrated conformation, the hydration-shell coordination numbers of functional. groups of the molecule were estimated from water-accessible volumes, and the contributions of water-accessible volume and polarization of each group to the hydration free energy were analyzed. The results show a reasonable agreement with those of recent theoretical studies and experiments.