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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Persistent link to this item

https://doi.org/10.13020/gpac-zb41
http://hdl.handle.net/11299/218019

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Keywords

simulation

polymer

Monte Carlo simulation

electrolyte

Collection period

2018-04-01
2020-11-30

Date completed

2021-01-20

Date updated

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Journal Title

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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

Authors

Shen, Zhengyuan

Chen, Qile P

Lodge, Timothy P

Siepmann, J Ilja

Group

Author Contact

Siepmann, J Ilja
siepmann@umn.edu

Type

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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License

CC0 1.0 Universal
http://creativecommons.org/publicdomain/zero/1.0/

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Data Repository for U of M (DRUM)
MRSEC Research Data

Funding information

MRSEC

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Previously Published Citation

Suggested citation

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 University Digital Conservancy, https://doi.org/10.13020/gpac-zb41.

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