Modified interfacial statistical associating fluid theory: A perturbation density functional theory for inhomogeneous complex fluids

作者：Jain Shekhar; Dominik Aleksandra; Chapman Walter G^*

来源：Journal of Chemical Physics, 2007, 127(24): 244904.

DOI：10.1063/1.2806932

A density functional theory based on Wertheim's first order perturbation theory is developed for inhomogeneous complex fluids. The theory is derived along similar lines as interfacial statistical associating fluid theory [S. Tripathi and W. G. Chapman, J. Chem. Phys. 122, 094506 (2005)]. However, the derivation is more general and applies broadly to a range of systems, retaining the simplicity of a segment density based theory. Furthermore, the theory gives the exact density profile for ideal chains in an external field. The general avail of the theory has been demonstrated by applying the theory to lipids near surfaces, lipid bilayers, and copolymer thin films. The theoretical results show excellent agreement with the results from molecular simulations.

• 出版日期2007-12-28