Supporting Data for "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"
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2018-04-01
2020-11-30
2020-11-30
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2021-01-20
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Title
Supporting Data for "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"
Published Date
2021-01-22
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Author Contact
Siepmann, J Ilja
siepmann@umn.edu
siepmann@umn.edu
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Dataset
Abstract
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.
Description
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.
Referenced by
https://doi.org/10.1021/acs.macromol.0c02270
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MRSEC
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Shen, Zhengyuan; Chen, Qile P; Lodge, Timothy P; Siepmann, J Ilja. (2021). Supporting Data for "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". Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/gpac-zb41.
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manuscript_figures.zip
Manuscript figures (18 in pdf format)
(1.82 MB)
xlink_analysis.zip
Codes (Ipython notebook) and converted configuration files
(238.4 MB)
simulation_data.zip
Simulation input and output files
(1.6 GB)
MCCCS-MN.zip
MCCCS‒MN Software
(33.33 MB)
README.txt
Readme Description of the Dataset
(366.74 KB)
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