Distinctive nanoscale organization of dicationic versus monocationic ionic liquids

Song Li; Guang Feng; José Leobardo Bañuelos; Gernot Rother; Pasquale F. Fulvio; Sheng Dai; Peter T. Cummings

doi:10.1021/jp406381g

Distinctive nanoscale organization of dicationic versus monocationic ionic liquids

Song Li
, Guang Feng
, José Leobardo Bañuelos
, Gernot Rother
, Pasquale F. Fulvio
, Sheng Dai
, Peter T. Cummings

Research output: Contribution to journal › Article › peer-review

69 Scopus citations

Abstract

The distinctive structural organization of dicationic ionic liquids (DILs) with varying alkyl linkage chain lengths is systematically investigated using classical molecular dynamics (MD) simulations. In comparison with their counterparts, monocationic ionic liquids (MILs) with free alkyl chains, the DILs with short linkage chains exhibit almost identical structural features regardless of anion types, whereas the long-chain DILs display a relatively insignificant prepeak and low heterogeneity order parameter (HOP), which are accompanied by the less evident structural heterogeneity. Moreover, the predominant role of anion type in the structure of DILs was verified, similar to what is observed in MILs. Finally, the different nanoscale organizations in DILs and MILs are rationalized by the relatively unfavorable straight and folded chain models proposed for the nanoaggregates in DILs and the favorable micelle-like arrangement for those in MILs.

Original language	English
Pages (from-to)	18251-18257
Number of pages	7
Journal	Journal of Physical Chemistry C
Volume	117
Issue number	35
DOIs	https://doi.org/10.1021/jp406381g
State	Published - Sep 5 2013

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title = "Distinctive nanoscale organization of dicationic versus monocationic ionic liquids",

abstract = "The distinctive structural organization of dicationic ionic liquids (DILs) with varying alkyl linkage chain lengths is systematically investigated using classical molecular dynamics (MD) simulations. In comparison with their counterparts, monocationic ionic liquids (MILs) with free alkyl chains, the DILs with short linkage chains exhibit almost identical structural features regardless of anion types, whereas the long-chain DILs display a relatively insignificant prepeak and low heterogeneity order parameter (HOP), which are accompanied by the less evident structural heterogeneity. Moreover, the predominant role of anion type in the structure of DILs was verified, similar to what is observed in MILs. Finally, the different nanoscale organizations in DILs and MILs are rationalized by the relatively unfavorable straight and folded chain models proposed for the nanoaggregates in DILs and the favorable micelle-like arrangement for those in MILs.",

author = "Song Li and Guang Feng and Ba{\~n}uelos, \{Jos{\'e} Leobardo\} and Gernot Rother and Fulvio, \{Pasquale F.\} and Sheng Dai and Cummings, \{Peter T.\}",

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doi = "10.1021/jp406381g",

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T1 - Distinctive nanoscale organization of dicationic versus monocationic ionic liquids

AU - Li, Song

AU - Feng, Guang

AU - Bañuelos, José Leobardo

AU - Rother, Gernot

AU - Fulvio, Pasquale F.

AU - Dai, Sheng

AU - Cummings, Peter T.

PY - 2013/9/5

Y1 - 2013/9/5

N2 - The distinctive structural organization of dicationic ionic liquids (DILs) with varying alkyl linkage chain lengths is systematically investigated using classical molecular dynamics (MD) simulations. In comparison with their counterparts, monocationic ionic liquids (MILs) with free alkyl chains, the DILs with short linkage chains exhibit almost identical structural features regardless of anion types, whereas the long-chain DILs display a relatively insignificant prepeak and low heterogeneity order parameter (HOP), which are accompanied by the less evident structural heterogeneity. Moreover, the predominant role of anion type in the structure of DILs was verified, similar to what is observed in MILs. Finally, the different nanoscale organizations in DILs and MILs are rationalized by the relatively unfavorable straight and folded chain models proposed for the nanoaggregates in DILs and the favorable micelle-like arrangement for those in MILs.

AB - The distinctive structural organization of dicationic ionic liquids (DILs) with varying alkyl linkage chain lengths is systematically investigated using classical molecular dynamics (MD) simulations. In comparison with their counterparts, monocationic ionic liquids (MILs) with free alkyl chains, the DILs with short linkage chains exhibit almost identical structural features regardless of anion types, whereas the long-chain DILs display a relatively insignificant prepeak and low heterogeneity order parameter (HOP), which are accompanied by the less evident structural heterogeneity. Moreover, the predominant role of anion type in the structure of DILs was verified, similar to what is observed in MILs. Finally, the different nanoscale organizations in DILs and MILs are rationalized by the relatively unfavorable straight and folded chain models proposed for the nanoaggregates in DILs and the favorable micelle-like arrangement for those in MILs.

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DO - 10.1021/jp406381g

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SP - 18251

EP - 18257

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 35

ER -

Distinctive nanoscale organization of dicationic versus monocationic ionic liquids

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