Stabilization of AgI’s polar surfaces by the aqueous environment, and its implications for ice formation (data set)
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Cox, S., & Sayer, T. (2019). Stabilization of AgI’s polar surfaces by the aqueous environment, and its implications for ice formation (data set) [Dataset]. https://doi.org/10.17863/CAM.43502
See also the README file. This dataset contains three sub-directories: (1) D0o0 -- contains input files for performing simulations at D = 0 (2) DCNC -- contains input files for performing simulations at DCNC (2) ECNC -- contains input files for performing simulations at ECNC All simulations can be run with the LAMMPS code (16 Mar 2018). See also https://github.com/uccasco/FiniteFields for additional source code required to apply the E and D fields. Each directory contains the followings files: (a) init.data -- initial structure for pure water in contact with AgI. (b) in.tip4p2005.equil -- input file for performing the initial equilibration of the system at 252K. (c) in.tip4p2005.cool -- input file for performing the cooling ramp simulation between 252K and 242K. (d) in.tip4p2005.constT -- input file for performing a constant T simulation at 242K. The above files perform simulations with an immobile AgI crystal. The DCNC additionally contains a file "in.tip4p2005.constT.mob" which demonstrates the changes needed to perform a simulation with a mobile AgI crystal. (The other equilibration and cooling input files can be similarly adapted.) The ECNC and DCNC directories also contain a file "init.data.electrolyte" which contains an initial structure for NaCl electrolyte in contact with AgI. Please see Table S1 of the article for values of D and E fields used. AgI.table -- tabulated interatomic potential for AgI crystal.
LAMMPS (10.1039/c9cp02193k) Additional source code (https://github.com/uccasco/FiniteFields)
Publication Reference: https://doi.org/10.1039/c9cp02193khttps://www.repository.cam.ac.uk/handle/1810/296110
This record's DOI: https://doi.org/10.17863/CAM.43502
Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International