Research data supporting "Finite electric displacement simulations of polar ionic solid-electrolyte interfaces: Application to NaCl(111)/aqueous NaCl solution"
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Description
GROMACS files and CP2K files, both input and output, required to reproduce the figures of the publication to which these data belong. That is to say classical and ab initio MD trajectories of a polar NaCl (111) slab in contact with NaCl(aq) electrolyte under a plethora of applied field. See readme.txt for detailed breakdown. GROMACS files were run on a local machine, CP2K was run on Archer with 384 cores and/or Beskow with 256 cores, again all such .pbs input files are provided.
Version
Software / Usage instructions
GROMACS with modified potential calculation to account for external field in analysis (trivial hack), CP2K (version 5.1 was used)
Keywords
interfaces, modelling, computation, theory
Publisher
Sponsorship
Engineering and Physical Sciences Research Council (1800796)