Data including input/output and restart files for all the systems, analysis codes (python, fortran, cpp), and figures in the paper "Effects of Electrolytes on Thermodynamics and Structure of Oligo(ethylene oxide)/Salt Solutions and Liquid–Liquid Equilibria of a Squalane/Tetraethylene Glycol Dimethyl Ether Blend". Sample movie files of the production trajectory are provided.
The data consists of four folders (compressed as zips). A. Filename: MCCCS‒MN (Monte Carlo for Complex Chemical Systems‒Minnesota) software, that is under constant development in the Siepmann Group. MCCCS‒MN allows for the simulation of multi-component molecular systems in the canonical, isobaric-isothermal, grand-canonical, semi-grand, and Gibbs ensembles. It uses the configurational-bias Monte Carlo method to efficiently sample phase space for linear, branched and cyclic chain molecules, the adiabatic nuclear and electronic sampling Monte Carlo method to treat many-body polarization effects, and the aggregation-volume-bias Monte Carlo algorithm to efficiently sample the spatial distribution of associating molecules. B. Filename: simulation_data contains the input and output files for MC production cycles (last 50,000 MCC) for all systems (PEO-salt) and (PEP-PEO-salt) simulations. C. Filename: xlink_analysis includes codes (Ipython notebook) and converted configuration files for analyzing and plotting the distribution of cation-oxygen(EO) and cation-anion cross-linking at r = 0.01. D. Filename: manuscript_figures are manuscript figures in pdf format. See readme.txt for more details about each folder.