Interfacial Microstructure of Neutral and Charged Polymer Brushes: A Density Functional Theory Study

17 August 2022, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Polymer density functional theory (PDFT) is a computationally efficient and popular statistical mechanics theory of complex fluids for capturing the interfacial microstructure of grafted polymer brushes (PBs). Undoubtedly, the intramolecular and intermolecular interactions in PDFT (e.g., excluded volume interactions and electrostatic interactions) are affected by the grafting behaviors. However, how to treat these interactions coupled with the physical constraints of end-grafted PBs remains unclear in the literature. Even worse, there are remarkable differences in the density profiles of PBs between the predictions from PDFT and simulations. Herein, we propose a PDFT for studying neutral and charged grafted PBs, and provide its rigorous derivation and numerical details. This PDFT is successfully validated, where the density distributions of neutral and weakly charged PBs predicted by the PDFT are in excellent agreement with the results from Monte Carlo (MC) and molecular dynamics (MD) simulations. This work provides a powerful and accurate theoretical method to reveal the interfacial microstructure of grafted PBs.

Keywords

Polymer brushes
Density functional theory
Monte Carlo (MC) simulation
molecular dynamics (MD) simulation

Supplementary materials

Title
Description
Actions
Title
Supporting Information for "Interfacial Microstructure of Neutral and Charged Polymer Brushes: A Density Functional Theory Study"
Description
Simulation parameters of neutral and charged PBs in LAMMPS are given in this Supporting Information.
Actions

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.