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Title: Molecular Structure and Dynamics of Interfacial Polymerized Ionic Liquids

Abstract

Polymerized ionic liquids (polyILs) hold great promise for applications in energy conversion and storage. Many of these applications are underpinned by the structures and processes at the interface between polyILs and solid surfaces; however, the interfacial behavior of polyILs remains largely unexplored. Here, we report the molecular simulation results of poly(1-butyl-3-vinylimidazolium hexafluorophosphate) supported on neutral and charged quartz substrates. It is found that the structure of interfacial polyILs deviates greatly from that of bulk polyILs, affected by the distance from the substrate and the surface charge on the substrate. Particularly, the coordination of interfacial anions by the cations differs from that in the bulk since their coordination environment, e.g., conformation and clustering of polymer chains and their pendant cations, is greatly modified by the confinement at the substrate and the electrostatic polyIL-substrate interactions. Similar to the bulk anions, the interfacial anions diffuse mainly by intra-chain hopping, but at a rate much slower than in the bulk due to the slow decay of the association between interfacial anions and their neighboring cations, which can be traced to the unique structure of polymer chains and cations near the quartz surfaces.

Authors:
 [1];  [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [1]
  1. Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States). Dept. of Mechanical Engineering
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS) and Computational Sciences and Engineering Division
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Scientific User Facilities Division
Contributing Org.:
Univ. of Texas, Austin, TX (United States). Ganesan Group
OSTI Identifier:
1474450
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 122; Journal Issue: 39; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats

Yu, Zhou, Fang, Chao, Huang, Jingsong, Sumpter, Bobby G., and Qiao, Rui. Molecular Structure and Dynamics of Interfacial Polymerized Ionic Liquids. United States: N. p., 2018. Web. doi:10.1021/acs.jpcc.8b06065.
Yu, Zhou, Fang, Chao, Huang, Jingsong, Sumpter, Bobby G., & Qiao, Rui. Molecular Structure and Dynamics of Interfacial Polymerized Ionic Liquids. United States. doi:10.1021/acs.jpcc.8b06065.
Yu, Zhou, Fang, Chao, Huang, Jingsong, Sumpter, Bobby G., and Qiao, Rui. Tue . "Molecular Structure and Dynamics of Interfacial Polymerized Ionic Liquids". United States. doi:10.1021/acs.jpcc.8b06065. https://www.osti.gov/servlets/purl/1474450.
@article{osti_1474450,
title = {Molecular Structure and Dynamics of Interfacial Polymerized Ionic Liquids},
author = {Yu, Zhou and Fang, Chao and Huang, Jingsong and Sumpter, Bobby G. and Qiao, Rui},
abstractNote = {Polymerized ionic liquids (polyILs) hold great promise for applications in energy conversion and storage. Many of these applications are underpinned by the structures and processes at the interface between polyILs and solid surfaces; however, the interfacial behavior of polyILs remains largely unexplored. Here, we report the molecular simulation results of poly(1-butyl-3-vinylimidazolium hexafluorophosphate) supported on neutral and charged quartz substrates. It is found that the structure of interfacial polyILs deviates greatly from that of bulk polyILs, affected by the distance from the substrate and the surface charge on the substrate. Particularly, the coordination of interfacial anions by the cations differs from that in the bulk since their coordination environment, e.g., conformation and clustering of polymer chains and their pendant cations, is greatly modified by the confinement at the substrate and the electrostatic polyIL-substrate interactions. Similar to the bulk anions, the interfacial anions diffuse mainly by intra-chain hopping, but at a rate much slower than in the bulk due to the slow decay of the association between interfacial anions and their neighboring cations, which can be traced to the unique structure of polymer chains and cations near the quartz surfaces.},
doi = {10.1021/acs.jpcc.8b06065},
journal = {Journal of Physical Chemistry. C},
number = 39,
volume = 122,
place = {United States},
year = {2018},
month = {9}
}

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