Molecular Dynamics trajectories of EC/EMC/LiPF6, EC/EMC/LiFSI and EC/EMC/LiPF6/LiFSI

Molecular Dynamics trajectories of two single-salt electrolytes (EC/EMC/LiPF6 and EC/EMC/LiFSI) and a dual-salt electrolyte (EC/EMC/LiPF6/LiFSI) generated by the APPLE&P polarizable force field (https://doi.org/10.1021/jp905220k, https://doi.org/10.1021/acs.chemrev.8b00763).

The trajectory files' first line has following information:1. The number of atoms2. Box length in Angstorm3. Time in ps

In one snapshot, there are 52 salt molecules, 149 EC molecules, and 400 EMC molecules.

The simulations were run at constant pressure of 1 atm and constant temperature of 333 K using the in-house simulation code Lucretius developed at the University of Utah. The systems were equilibrated for 4 ns followed by subsequent production runs of about 100 ns. Both temperature and pressure were maintained using the Nosé-Hoover chain thermostat (https://doi.org/10.1063/1.463940, coupling frequency 0.01 1/fs) and barostat (coupling frequency 0.0005 1/fs). Electrostatic interactions have been treated by the Ewald summation technique with a cut-off radius of 12 Å, an inverse Gaussian charge width of 0.23 1/Å, and 7 × 7 × 7 vectors for the reciprocal space. Lennard-Jones interactions have been truncated at 12 Å, beyond which a continuum model dispersion correction is applied. All bonds are constrained by the SHAKE algorithm (https://doi.org/10.1016/0021-9991(77)90098-5, https://doi.org/10.1006/jcph.1993.1045). A multi time-step integration scheme (https://doi.org/10.1063/1.467468, https://doi.org/10.1080/00268979600100761) is implemented to integrate the equation of motion. A time step of 0.5 fs is used for bonds and angles respectively, while 1.5 fs is used for torsions and non-bonded interactions up to a distance of 7 Å. Finally, for non-bonded interactions above 7 Å a time step of 3 fs is used, and the same time step is also used for the reciprocal part of the Ewald summation.