Issue 26, 2021

Structure and dynamics of ions in dipolar solvents: a coarse-grained simulation study

Abstract

We employ the coarse-grained molecular dynamics simulation to investigate the fundamental structural and dynamic properties of the ionic solution with and without the application of an external electric field. Our simulations, in which the solvent molecules are treated as Stockmayer fluids and the ions are modeled as spheres, can effectively account for the multi-body correlations between ion–ion, ion–dipole, and dipole–dipole interactions, which are often ignored by the mean-field theories or coarse-grained simulations based on a dielectric continuum. By focusing on the coupling between effects of ion solvation, electrostatic correlations and applied electric field, we highlight some nontrivial microscopic molecular features of the systems, such as the reorganization of the dipolar solvent, clustering of the ions, and diffusions of ions and dipolar solvent molecules. Particularly, our simulation indicates the nonmonotonic dependence of the ionic clustering and ion diffusion rates on the dipolar nature of the solvent molecules, as well as the amplification of these tendencies caused by the electric field application. This work provides insights into the fundamental understanding of physicochemical properties for ion-containing liquids and contributes to the design and development of ion-containing materials.

Graphical abstract: Structure and dynamics of ions in dipolar solvents: a coarse-grained simulation study

Supplementary files

Article information

Article type
Paper
Submitted
20 apr 2021
Accepted
24 may 2021
First published
25 may 2021

Soft Matter, 2021,17, 6305-6314

Structure and dynamics of ions in dipolar solvents: a coarse-grained simulation study

J. Liang, H. Wei, K. Yu, C. Lin, H. Li, M. Ding and X. Duan, Soft Matter, 2021, 17, 6305 DOI: 10.1039/D1SM00583A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements