Dai, Zhongyang You, Yajing Zhu, Yudan Wang, Shanshan Zhu, Wei Lu, Xiaohua Atomistic Insights into the Layered Microstructure and Time-Dependent Stability of [BMIM][PF<sub>6</sub>] Confined within the Meso-Slit of Carbon Clarifying 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]­[PF<sub>6</sub>] 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 <i>x</i>–<i>y</i> plane. The hydrogen bond between [BMIM] cations and [PF<sub>6</sub>] anions play a crucial role in determining the confined multilayered spatial distribution and distinctive orientation properties of ILs. imidazolium rings;rotation ability;Carbon Clarifying;Atomistic Insights;time-dependent stability;cen-layer regions;Time-Dependent Stability;mesoporous carbon electrode;rotation motion;synergy effect;Layered Microstructure;number density profiles;PF 6;imidazolium ring;orientation properties;cation;valley coordinates;2.8 nm-wide meso-slit;BMIM;IL;com-layer region;hydrogen bond 2019-07-29
    https://acs.figshare.com/articles/journal_contribution/Atomistic_Insights_into_the_Layered_Microstructure_and_Time-Dependent_Stability_of_BMIM_PF_sub_6_sub_Confined_within_the_Meso-Slit_of_Carbon/9152633
10.1021/acs.jpcb.9b02682.s001