Finite field formalism for bulk electrolyte solutions (data set)


No Thumbnail Available
Type
Dataset
Change log
Description

All simulations can be run with the LAMMPS code (22 Sept 2017). See also https://github.com/uccasco/FiniteFields for additional source code required to apply the constant D ensemble.

Constant E simulations can be performed with in.SPCE.efield. The user will need to replace with the appropriate value of E (along the z direction). Constant D simulations can be performed with in.SPCE.dfield. Likewise, the user will need to replace with the appropriate value of D.

Also included are configurations corresponding to different concentrations (these have been obtained from D = 0 simulations). The number of ions pairs and water molecules is given by the filename e.g. 10pair_256wat.data contains 10 ion pairs and 256 water molecules. The name of the configuration file will need to replace the text "" on line 13 of the input files.

Note the user may wish to perform shorter simulations for equilibration purposes, especially when changing the value of Dz, or switching to the E ensemble. See included README file.

Version
Software / Usage instructions
LAMMPS additional source code: https://github.com/uccasco/FiniteFields
Keywords
physical chemistry
Publisher
Sponsorship
Engineering and Physical Sciences Research Council (EP/P022596/1)
Royal Commission for the Exhibition 1851
Relationships
Supplements: