Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields
University of Utah · Centre National de la Recherche Scientifique · +8 more institutions
Abstract
Many applications in chemistry, biology, and energy storage/conversion research rely on molecular simulations to provide fundamental insight into structural and transport properties of materials with high ionic concentrations. Whether the system is comprised entirely of ions, like ionic liquids, or is a mixture of a polar solvent with a salt, e.g., liquid electrolytes for battery applications, the presence of ions in these materials results in strong local electric fields polarizing solvent molecules and large ions. To predict properties of such systems from molecular simulations often requires either explicit or mean-field inclusion of the influence of polarization on electrostatic interactions. In this…
Citation impact
- FWCI
- 20.26
- Percentile
- 100%
- References
- 444
Authors
6- DBDmitry BedrovCorresponding
University of Utah
- JPJean‐Philip Piquemal
Centre National de la Recherche Scientifique, Institut Universitaire de France, Sorbonne Université, Laboratoire de Chimie Théorique, The University of Texas at Austin
- OBOleg Borodin
DEVCOM Army Research Laboratory
- ADAlexander D. MacKerell
University of Maryland, Baltimore
- BRBenoı̂t Roux
University of Chicago
Topics & keywords
- Polarizability
- Molecular dynamics
- Ionic liquid
- Chemistry
- Ionic bonding
- Chemical physics
- Ion
- Solvation
- Affordable and clean energy
Funding
- UDU.S. Department of EnergyAwards: W911NF-12-2-0023, IAA SN2020957, SN2020957
- ASAustrian Science FundAwards: P28556-N34, FWF P28556-N34, FWF P29146-N34
- NINational Institutes of HealthAwards: GM051501, GM070855, GM072558, GM131710
- OOOffice of ScienceAward: IAA SN2020957
- BEBasic Energy SciencesAward: IAA SN2020957
- ARArmy Research LaboratoryAwards: W911NF, W911NF-12-2-0023