Abstract
In this work, we perform molecular dynamics simulations to study a spherical polyelectrolyte brush. We explore the effects of surface polarization and electrostatic coupling on brush size and distribution of counterions. The method of image charges is considered to take into account surface polarization, considering a metallic, an unpolarizable, and a dielectric nano-core. It is observed that, for all cases, a moderate shrinking-swelling effect appears with an increase in the electrostatic coupling parameter. This effect occurs under high Manning ratios. The curves relating the average size of polyelectrolyte brush as a function of coupling show a minimum. The results show that the grafting density of polyelectrolytes on the nano-core surface plays an important role in the polarization effect. We consider a modified Poisson-Boltzmann theory to describe the counterion profiles around the brush in the case of unpolarizable nano-cores and weak electrostatic coupling.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.