| Autor: |
Shuling Zhang, Masakastu, Jun Cai, Honglai Liu, Ying Hu |
| Předmět: |
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| Zdroj: |
Molecular Simulation; Feb2004, Vol. 30 Issue 2/3, p143-147, 5p |
| Abstrakt: |
A density functional theory is developed for square-well chain mixtures near a hard wall or a square-well wall. The Helmholtz free energy functional is divided into two parts, an ideal-gas contribution and an excess contribution. The later is constructed based on weighting density approximation and coarse graining approximation. For simplicity, a Heaviside function is used as the weighting function. To calculate the density profiles of beads, a direct iterative algorithm combined with a relaxation factor is used. A single chain simulation in an effective field is needed in each iterative step. The theoretical results are in good agreement with Monte Carlo simulation. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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