Atomistic simulations of electrolyte solutions and hydrogels with explicit solvent models

TL;DR

This paper discusses the development of molecular simulation methods for electrolyte solutions and hydrogels with explicit solvent models, demonstrating their ability to capture complex system properties.

Contribution

It introduces force field development for electrolytes and applies simulations to study hydrogel volume transitions in electrolyte solutions.

Findings

Properties of electrolyte solutions can be accurately modeled.

Hydrogel volume transitions are reproducible with explicit solvent simulations.

Simulation results align with experimental observations.

Abstract

Two of the most challenging tasks in molecular simulation consist in capturing the properties of systems with long-range interactions (e.g. electrolyte solutions) as well as systems containing large molecules such as hydrogels. For the development and optimization of molecular force fields and models, a large number of simulation runs have to be evaluated to obtain the sensitivity of the target properties with respect to the model parameters. The present work discusses force field development for electrolytes regarding thermodynamic properties of their aqueous solutions. Furthermore, simulations are conducted for the volume transition of hydrogels in the presence of electrolytes. It is shown that the properties of these complex systems can be captured by molecular simulation.