Density functional study of flexible chain molecules at curved surfaces

作者：Hlushak S P^*; Rzysko W; Sokolowski S

来源：Journal of Chemical Physics, 2009, 131(9): 094904.

DOI：10.1063/1.3213623

• density functional theory
• Monte Carlo methods

Density profiles of flexible hard-sphere chain molecules in hard cylindrical pores and around hard cylindrical rods of various diameters were obtained by means of density functional theory of Yu and Wu [Y.-X. Yu and J. Wu, J. Chem. Phys. 117, 2368 (2002)] and grandcanonical Monte Carlo simulation. The density profiles show stronger depletion of long chain molecules from narrow cylindrical pores at low densities, when compared to slit pores of the same width. Additionally, positive surface curvature of cylindrical pores increases the magnitude of wall depletion of chain molecules at low and intermediate densities. For negative surfaces curvature around the cylindrical rod, the wall depletion of chains is weaker than for a flat surface.

• 出版日期2009-9-7