Adsorption isotherms of charged nanoparticles

TL;DR

This paper develops a combined theoretical and simulation approach to accurately predict the adsorption behavior of charged nanoparticles on surfaces, especially under conditions with high salt concentrations and multivalent ions.

Contribution

It introduces a new simulation algorithm capable of handling highly charged nanoparticles and multivalent ions, extending the modeling capabilities beyond existing methods.

Findings

Accurate calculation of surface adsorption excess for weakly charged nanoparticles.

Efficient simulation of highly charged nanoparticles in multivalent salt solutions.

Extension of theoretical and simulation tools to physiological salt conditions.

Abstract

We present theory and simulations which allow us to quantitatively calculate the amount of surface adsorption excess of charged nanoparticles onto a charged surface. The theory is very accurate for weakly charged nanoparticles and can be used at physiological concentrations of salt. We have also developed an efficient simulation algorithm which can be used for dilute suspensions of nanoparticles of any charge, even at very large salt concentrations. With the help of the new simulation method, we are able to efficiently calculate the adsorption isotherms of highly charged nanoparticles in suspensions containing multivalent ions, for which there are no accurate theoretical methods available.