Modeling and simulation of coagulation according to DLVO-theory in a continuum model for electrolyte solutions

TL;DR

This paper integrates atomistic DLVO-theory-based coagulation modeling with a continuum Poisson-Nernst-Planck system to capture multi-scale electrostatic interactions in electrolyte solutions.

Contribution

It introduces a novel multi-scale model combining DLVO-theory with continuum electrochemical dynamics, including short- and long-range interactions.

Findings

Successfully incorporates atomistic coagulation effects into continuum models.

Accounts for both short-range and long-range electrostatic interactions.

Naturally includes many-body effects in the continuum framework.

Abstract

This paper presents a model of coagulation in electrolyte solutions. In this paper, the coagulation process is modeled according to DLVO-theory, which is an atomistic theory. On the other hand, we describe the dynamics in the electrolyte solutions by the Poisson-Nernst-Planck system, which is a continuum model. The contribution of this paper is to include the atomistic description of coagulation based on DLVO-theory in the continuum Poisson-Nernst-Planck system. Thereby, we involve information from different spatial scales. For this reason, the presented model accounts for the short-range interactions and the long-range interactions, which drive the coagulation process. Furthermore, many-body effects are naturally included as the resulting model is a continuum model.