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Suh,Soong Hyuck,Min, Woong Ki,Chihaia Viorel,Lww,Jae Wook,Kim,Soon chul 한국화학공학회 2000 Korean Chemical Engineering Research(HWAHAK KONGHA Vol.38 No.3
Molecular dynamics simulations have been carried out to investigate nearest-neighbor distribution functions and closely related quantities for the system of hard-spheres. The nearest-neighbor distribution function and the exclusion probability function were computed to examine the density dependence on the structural 'void' and 'particle' properties. Simulation results were used to access the applicabilities of various theoretical predictions based on the scaled-particle theory, the Percus-Yevick equation, and the Carnahan-Starling approximation. For lower density systems the three different approximations give the nearest-neighbor distribution functions which are very close to one another and also to the resulting simulation data. Among those theoretical predictions, the Carnahan-Starling approximation gives remarkably good agreement with the simulation data even for higher density systems. Also calculated is the nth moment of the nearest-neighbor distribution functions, in which the corresponding length scale is directly related to the measurement of the characteristic pore-size distribution.
Suh, Soong Hyuck,Min, Woong Ki,Kim, Woo Chul,Rho, Seung Bak,Ahn, Won Sool,Ha, Ki Ryong,Lepadatu, Costinel,Chihaia, VIOREL 한국화학공학회 2001 Korean Journal of Chemical Engineering Vol.18 No.4
We report the computational results of hydrogen adsorption atop Mg and O atoms on the MgO(001) surface, followed by its absorption under the target atoms, using two approaches: tight-binding and ab initio methods. We present the energetic and electronic aspects of these interactians and discuss the qualities of the non-self-consistent field tight-binding results compared with the ab initio results. There is the qualitative reproduction of ab initio results in the hydrogen adsorption phase on both types of ions. The tight-binding results are found to be more accurate in the hydrogen absorption phase than in the adsorption phase. In the adsorption calculations the introduction of the surface dipole term in the tight-binding total energy would be required to compensate for the absence of electronic relaxation in the MgO(001) surface.