Modified fundamental-measure theory for additive hard-disk fluids.
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Journal Article↗
Biomedical subjects
Soon-Chul Kim
Publications and source records attributed to Soon-Chul Kim.
Structure of nonuniform polymer melts: density functional perturbation approach.
A density functional perturbation approximation for polyatomic molecules, which is based on the fundamental-measure theory for hard-core repulsion and the hybrid weighted-density approximation for chain connectivity, was proposed to clarify the structure of polymer melts at interfaces. It was applied to predict the local density distributions, adsorption isotherms, and surface excess of a freely jointed tangent hard-sphere chain in hard slit pores. Wertheim's first-order perturbation theory extended by J. Chem. Phys. 112, 2368 (2002)] was used to calculate the weight function and second-order direct correlation function due to the chain connectivity. The theoretical results are in excellent agreement with the computer simulations.
Adsorption↗
Statistical properties of two particle systems in a rectangular box: molecular dynamics simulations.
Statistical properties of two particle systems, in which the interaction potentials include the soft repulsion/attraction within a hard rectangular box, are studied using molecular dynamics simulations. The pore size and the potential dependence of van der Waals instability arising from the packing mechanism are investigated. The van der Waals instability strongly depends both on the soft repulsion and on the position of soft attraction in these model systems. An addition of the soft repulsion to the hard-core system gives rise to the van der Waals instability near the position where two particles tend to face each other on the diagonal line of the rectangular box. For the hard-sphere system with the soft repulsion/attractions, the soft attraction significantly enhances the van der Waals instability, whereas, for the square-well spheres with the soft repulsion, the soft attraction reduces the van der Waals instability.
Chemistry↗