• Bulletin of the Korean Chemical Society
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• v.33 no.6
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• pp.2047-2050
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• 2012

• Polymer(Korea)
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• v.35 no.6
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• pp.513-519
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• 2011

Molecular simulations via the molecular dynamics method have been carried out to investigate the dynamic collision properties of penetrable-sphere model fluids. The collision frequencies, the mean free paths, the angle distributions of the hard-type reflection and the soft-type penetration, and the effective packing fractions are computed over a wide range of the packing fraction ${\phi}$ and the repulsive energy ${\varepsilon}^*$. The soft-type collisions are dominated for lower repulsive energy systems, while the hardtype collisions for higher repulsive energy systems. Very interestingly, the ratio of the soft-type (or, the hard-type) collision frequency to the total collision frequency is directly related with the Boltzmann factor of acceptance (or rejection) probabilities in the canonical ensemble Monte Carlo calculations. Such dynamic collision properties are shown to be restricted for highly repulsive and dense systems of ${\varepsilon}^*{\geqq}3.0 $and ${\phi}{\geqq}0.7$, indicating the cluster forming structures in the penetrable-sphere model.

• Bulletin of the Korean Chemical Society
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• v.32 no.4
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• pp.1336-1340
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• 2011

Molecular dynamics simulations have been performed to investigate the transport properties of self-diffusion coefficients in the penetrable-sphere model system. The resulting simulation data for the product of the packing fraction and the self-diffusion coefficient exhibit a transition from an increasing function of density in lower repulsive systems, where the soft-type collisions are dominant, to a decreasing function in higher repulsive systems, where most particle collisions are the hard-type reflections due to the low-penetrability effects. A modified Enskog-like equation implemented by the effective packing fraction with the mean-field energy correction is also proposed, and this heuristic approximation yields a reasonably good result even in systems of high densities and high repulsive energy barriers.

• Polymer(Korea)
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• v.35 no.4
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• pp.325-331
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• 2011

Molecular simulations via the molecular dynamics method have been carried out to an equation of state of penetrable-sphere model fluids over a wide range of packing fraction ${\phi}$ and finite repulsive energy ${\varepsilon}^*$. The resulting simulation data are compared to theoretical predictions from the two limiting cases of high- and low-penetrability approximations available in the literature. A good agreement between theoretical and simulation results is observed ill the case of ${\varepsilon}^*$ <3.0. However, for the highly repulsive energy systems of ${\varepsilon}^*{\geqq}3.0$, where the potential energy barrier is more than two times higher than the particle kinetic energy, a poor agreement is found due to the clustering formation and the non-continuum size effects in the dense systems of ${\phi}{\geqq}0.7$ and ${\varepsilon}^*$=6.0.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.20 no.3
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• pp.910-932
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• 1996

A problem of determining the effective conductivity of a useful model of sphere-matrix type, disordered three-phase composite media is considered. Specifically, a three-phase media in which two-phase composite spheres, consisting of spheres of conductivity $k_2$((phase 2) and concentric shells of conductivity $k_3$(phase 3), are randomly distributed in a matrix of conductivity $k_1$( (phase 1) is considered. As for the structure models configuring three-phase composite media, three different structure models of PCS, PS-1 and PS-2 models are defined, which are analogous to well-established PCS, PS structure models of two-phase composite media. Futhermore, a generalized PS-PCS structure model is proposed to incorporate thesee three different models in one. Effective condectivity $k^{\ast}$of multiphaes composite media is greatly influenced by the phase connectivity of each disspersed phase material, as well as phase conductivities and phase volume fractions. Phase connectivity of three-phase PCS, PS-1, PS-2 composite media is quantified by the impentrability parameter $\lambda$. Mathematically rigorous first-order cluster bounds on $k^{\ast}$ are derived for these models of three-phase composite media, and as computation examples, first-order cluster bounds on $k^{\ast}$ for three-phase composites consisting of largely different phase conductivities are computed and compared as function of concnectivity parpmeter $\lambda$. Results and discussions are given.