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Atomistic Insights into the Layered Microstructure and Time-Dependent Stability of [BMIM][PF6] Confined within the Meso-Slit of Carbon
journal contribution
posted on 2019-07-29, 13:04 authored by Zhongyang Dai, Yajing You, Yudan Zhu, Shanshan Wang, Wei Zhu, Xiaohua LuClarifying the microstructures and time-dependent stability of
ionic liquids (ILs) within the confinement of the meso-slit of carbon
is the first step to understand the intrinsic synergy effect between
ILs and a promising mesoporous carbon electrode. In this work, we
adopted molecular dynamics to systematically investigate the behavior
of [BMIM][PF6] in the 2.8 nm-wide meso-slit of carbon.
The confined ILs formed a pronounced layered spatial distribution
and can be divided into three distinct regions, namely, com-, sub-,
and cen-layer, according to valley coordinates in the number density
profiles. In the com-layer region, the imidazolium rings of ILs possess
two dominant orientations, namely, “parallel” and “tilted
standing”. The rotation ability of all the ions is highly restrained.
In the sub-layer and cen-layer regions, a part of the [BMIM] imidazolium
ring has a preferred “tilted standing” orientation.
The [BMIM] cations are still in a rotational restrain state and show
a preferred rotation motion along the x–y plane. The hydrogen bond between [BMIM] cations and [PF6] anions play a crucial role in determining the confined multilayered
spatial distribution and distinctive orientation properties of ILs.
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Keywords
imidazolium ringsrotation abilityCarbon ClarifyingAtomistic Insightstime-dependent stabilitycen-layer regionsTime-Dependent Stabilitymesoporous carbon electroderotation motionsynergy effectLayered Microstructurenumber density profilesPF 6imidazolium ringorientation propertiescationvalley coordinates2.8 nm-wide meso-slitBMIMILcom-layer regionhydrogen bond
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