Ionic Liquids

This section provides a few example of control parameters and simulation procedures for a number of system materials. It can be used as a guidance for your system model.

Example 1: Ionic liquid droplets interaction with silicon surface

Reference: Y. Guan, Q. Shao, W. Chen, S. Liu, X. Zhang, and Y. Deng, J. Phys. Chem. C 121 23716–23726 (2017)

Simulation box size: 80 Å × 160 Å × 130 Å

Silicon surface: Held rigid (frozen), with a lattice constant (5.46 Å): 76.8 × 153.6 × 5.76 Å (3000 atoms). Arranged with the surface plane orthogonal to the z-direction of the simulation box.

Ionic liquid: Initial structures consist of spherical droplets of varying radii, from 10 to 30 Å. For example, a droplet with a radius of 25 Å can consist of 253 ion pairs.

Initial configuration placed the droplet just on top of the Si surface.

Protocols: Equilibrated silicon and ionic liquids separately.

For combined silicon and IL [Emim][BF4] systems:

1. Equilibrated for 20 ns at 300 K.
2. Sampling taken every 1000 steps (2 ps) for 10 ns.

Example 1 DL_POLY CONTROL file:

integrator velocity
ensemble nvt hoover 1.0 
temperature 300 kelvin
timestep 0.002 
steps 10000 steps (arbitrary)
trajectory 0 1000 0
# restart

rcut     15.0 Angstrom (assume)
rvdw     15.0 Angstrom
finish

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