Issue 22, 2015

Simulations of room temperature ionic liquids: from polarizable to coarse-grained force fields

Abstract

Room temperature ionic liquids (RTILs) are solvent with unusual properties, which are difficult to characterize experimentally because of their intrinsic complexity (large number of atoms, strong Coulomb interactions). Molecular simulations have therefore been essential in our understanding of these systems. Depending on the target property and on the necessity to account for fine details of the molecular structure of the ions, a large range of simulation techniques are available. Here I focus on classical molecular dynamics, in which the level of complexity of the simulation, and therefore the computational cost, mostly depends on the force field. Depending on the representation of the ions, these are either classified as all-atom or coarse-grained. In addition, all-atom force fields may account for polarization effects if necessary. The most widely used methods for RTILs are described together with their main achievements and limitations.

Graphical abstract: Simulations of room temperature ionic liquids: from polarizable to coarse-grained force fields

Article information

Article type
Perspective
Submitted
28 Nov 2014
Accepted
07 Jan 2015
First published
09 Jan 2015

Phys. Chem. Chem. Phys., 2015,17, 14270-14279

Author version available

Simulations of room temperature ionic liquids: from polarizable to coarse-grained force fields

M. Salanne, Phys. Chem. Chem. Phys., 2015, 17, 14270 DOI: 10.1039/C4CP05550K

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