Density functional theory for the selective adsorption of small molecules on a surface modified with polymer brushes

作者：Xu, Yuli; Chen, Xueqian^*; Chen, Houyang; Xu, Shouhong; Liu, Honglai; Hu, Ying

来源：Molecular Simulation, 2012, 38(4): 274-283.

DOI：10.1080/08927022.2011.616892

• density functional theory
• weighted density approximation
• polymer brushes
• selective adsorption

A density functional method based on weighted density approximation is extended to study the selective adsorption of small molecules on a surface modified with end-grafted square-well chains. The excess part of the Helmholtz free energy functional is divided into two components: the hard sphere repulsion and the square-well attraction. The equation of state for hard sphere chain fluids developed by Liu et al. is used to calculate the repulsive part of the excess Helmholtz free energy functional, and the equation of state for square-well chain fluid with variable range developed by Li et al. is employed to calculate the attractive part. With this theoretical model, we examine the physical properties of the grafted polymer and the selective adsorption of small molecules on the modified surface.

• 出版日期2012
• 单位华东理工大学