Simulation of Ionic Liquids

Room-temperature ionic liquids are salts which have melting temperature of the order of room temperature or below. They are usually composed of a larger organic cation and smalle anion. Example:

An example of simulation of Bmim / PF6 ionic liquid, 128 cations (Bmim+) and 128 anions (PF6) is shown below. Details of the force field are given in Dong et al, J.Phys.Chem.C v.113, p.10013 (2009).

System snapshot:

MDynaMix structure - force field files (Amber force field):

Bmim+ cation: Bmim.mmol

PF6- anion: PF6.mmol

Start configuration: Bmim256.start

MD input file: bmim.in