Abstract
Density Functional Theory is employed to study structural properties and interactions between solvent-free polymer-grafted nanoparticles. Both monodisperse and bidisperse polymer brushes with variable chain stiffness are considered. The three major control parameters are the grafting density, the grafted chain length, and its stiffness. The effect of these parameters on the brush-brush overlap and attractive interaction strength is analyzed. The Density Functional Theory results are compared with the available simulation data, and good quantitative agreement is found.
Highlights
Colloids and nanoparticles grafted with polymer chains play an important role in the scientific and technological fields of colloid stabilization [1,2], lubrication [3], and adhesion [4]
The three control parameters that we have considered are the grafting density, the grafted chain length, and its stiffness parameter
In order to make a connection with the existing Molecular Dynamics (MD) simulation data [26], both monodisperse and equimolar bidisperse brushes have been studied
Summary
Colloids and nanoparticles grafted with polymer chains play an important role in the scientific and technological fields of colloid stabilization [1,2], lubrication [3], and adhesion [4] As such, these systems have received significant experimental [5,6] and theoretical [7,8] attention. One way of controlling the properties of sterically stabilized systems is by tuning either the solvent quality [9,10,11,12] or the properties of the (ungrafted) polymer matrix [13,14] This method does not apply to the technologically important solvent-free (matrix-free) nanocomposites consisting of inorganic cores grafted with polymeric brushes [15]. These materials have been actively studied both experimentally [20,21,22] and theoretically [15,21,23,24,25]
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