Water inside charged nanoslits: Structure and Dielectric study with a novel water model FAB/$\epsilon$

TL;DR

This study investigates the dielectric properties and molecular structure of water confined inside charged graphene nanoslits using a novel flexible water model FAB/ε, comparing it with the SCP/ε model.

Contribution

Introduces and applies a new flexible water model FAB/ε to analyze water behavior under electrical confinement in charged nanoslit environments.

Findings

FAB/ε model provides improved accuracy over SCP/ε in dielectric behavior predictions.

Water molecules exhibit distinct structural arrangements under electrical confinement.

The study enhances understanding of water behavior in nanofluidic and electrochemical systems.

Abstract

In this work, the dielectric behavior of water inside charged nanoslit of graphene is studied to analized the water molecules under electrical confinement; through polarizing the nanoslit of graphene, creating an electric field inside the nanopore. How the water molecules are structured under this type of electrical confinement is studied with two force fields of water, the three-site water models here used are the SCP/$\epsilon$ and the FAB/$\epsilon$, the first is a rigid model that improves the SPC model and the second is a flexible model that improves all the force fields of three sites non-polarizables and flexibles.