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Title: Design principles from multiscale simulations to predict nanostructure in self-assembling ionic liquids

Abstract

Nanoscale MD simulations with the Effective Fragment Potential are performed on aqueous mixtures of dialkylimidazolium ILs paired with three anions, producing insights on ionic domain structure. Ionic domain structure is correlated to nanoscale structure as determined by SAXS.

Authors:
ORCiD logo [1]; ORCiD logo [1];  [1]; ORCiD logo [1]; ORCiD logo [1];  [2]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Argonne National Lab. (ANL), Lemont, IL (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA), Office of Nonproliferation and Verification Research and Development (NA-22)
OSTI Identifier:
1415417
Alternate Identifier(s):
OSTI ID: 1420071
Report Number(s):
LA-UR-17-26026
Journal ID: ISSN 1359-6640; FDISE6; TRN: US1800811
Grant/Contract Number:  
AC52-06NA25396; AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Faraday Discussions
Additional Journal Information:
Journal Volume: 206; Conference: Faraday Discussions, Cambridge (United Kingdom), 11 Sep 2017; Journal ID: ISSN 1359-6640
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Nebgen, Benjamin Tyler, Magurudeniya, Harsha D., Kwock, Kevin Wen Chi, Ringstrand, Bryan Scott, Ahmed, Towfiq, Seifert, Sonke, Zhu, Jian -Xin, Tretiak, Sergei, and Firestone, Millicent Anne. Design principles from multiscale simulations to predict nanostructure in self-assembling ionic liquids. United States: N. p., 2017. Web. doi:10.1039/C7FD00154A.
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Nebgen, Benjamin Tyler, Magurudeniya, Harsha D., Kwock, Kevin Wen Chi, Ringstrand, Bryan Scott, Ahmed, Towfiq, Seifert, Sonke, Zhu, Jian -Xin, Tretiak, Sergei, & Firestone, Millicent Anne. Design principles from multiscale simulations to predict nanostructure in self-assembling ionic liquids. United States. https://doi.org/10.1039/C7FD00154A
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Nebgen, Benjamin Tyler, Magurudeniya, Harsha D., Kwock, Kevin Wen Chi, Ringstrand, Bryan Scott, Ahmed, Towfiq, Seifert, Sonke, Zhu, Jian -Xin, Tretiak, Sergei, and Firestone, Millicent Anne. Tue . "Design principles from multiscale simulations to predict nanostructure in self-assembling ionic liquids". United States. https://doi.org/10.1039/C7FD00154A. https://www.osti.gov/servlets/purl/1415417.
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@article{osti_1415417,
title = {Design principles from multiscale simulations to predict nanostructure in self-assembling ionic liquids},
author = {Nebgen, Benjamin Tyler and Magurudeniya, Harsha D. and Kwock, Kevin Wen Chi and Ringstrand, Bryan Scott and Ahmed, Towfiq and Seifert, Sonke and Zhu, Jian -Xin and Tretiak, Sergei and Firestone, Millicent Anne},
abstractNote = {Nanoscale MD simulations with the Effective Fragment Potential are performed on aqueous mixtures of dialkylimidazolium ILs paired with three anions, producing insights on ionic domain structure. Ionic domain structure is correlated to nanoscale structure as determined by SAXS.},
doi = {10.1039/C7FD00154A},
journal = {Faraday Discussions},
number = ,
volume = 206,
place = {United States},
year = {Tue Jul 18 00:00:00 EDT 2017},
month = {Tue Jul 18 00:00:00 EDT 2017}
}
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Publisher's Version of Record
https://doi.org/10.1039/C7FD00154A
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