Structural Characterization of an Ionic Liquid in bulk and in nano-confined environment from MD simulations
Natasa Vucemilovic-Alagic, Radha D. Banhatti, Robert Stepic, Christian R. Wick, Daniel Berger, Mario Gaimann, Andreas Bear, Jens Harting, David M. Smith, Ana-Suncana Smith
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13 pages, 12 figures. arXiv admin note: substantial text overlap with arXiv:1903.09450
This article contains data on structural characterization of the [C2Mim][NTf2] in bulk and in nano-confined environment obtained using MD simulations. These data supplement those presented in the paper Insights from Molecular Dynamics Simulations on Structural Organization and Diffusive Dynamics of an Ionic Liquid at Solid and Vacuum Interfaces, where force fields with three different charge methods and three charge scaling factors were used for the analysis of the IL in the bulk, at the interface with the vacuum and the IL film in the contact with a hydroxylated alumina surface. Here, we present details on the construction of the model systems in an extended detailed methods section. Furthermore, for best parametrization, structural and dynamic properties of IL in different environment are studied with certain features presented herein.
Enhanced Ionic Conductivity of confined Ionic-Liquid in Angstrom-scale 2D channels
The University of Manchester（曼彻斯特大学）；Henry Royce Institute, The University of Manchester（亨利·罗伊丝研究所，曼彻斯特大学）；Department of Chemistry, Faculty of Natural Sciences, Imperial College, Molecular Sciences Research Hub, White City Campus（帝国理工学院自然科学学院化学系，分子科学研究中心，白城校区）；National Graphene Institute, The University of Manchester（国家石墨烯研究所，曼彻斯特大学）；Photon Science Institute, The University of Manchester（光子科学研究所，曼彻斯特大学）
Ionic transport through sub-10 nm diameter hydrophobic high-aspect ratio nanopores: experiment, theory and simulation
在纳米尺度上离子传输的基本理解是必不可少的开发基于纳米孔技术和新一代高性能纳滤膜分离和纯化应用的生物传感器。我们在这里研究了离子通过具有高纵横比（长度L=6 μm，直径范围从1到10 nm）和具有良好控制的圆柱形几何形状的单个纯中性疏水纳米孔的传输。我们开发了一个详细的混合介观理论方法的纳米孔内的电解质电导率，明确考虑离子平流电渗流和可能的流动滑移在孔表面。通过拟合实验电导数据，我们表明，对于纳米孔直径大于4 nm的恒定弱表面电荷密度约10 $^{-2}$ C m $^{-2}$需要纳入模型中，以考虑在低盐浓度的几个皮西门子的电导平台。对于更紧密的纳米孔，我们的分析导致更高的表面电荷密度，这可以归因于靠近孔表面的离子溶剂化结构的改变，正如我们进行的分子动力学模拟中观察到的那样。
Ionic Behavior in Highly Concentrated Aqueous Solutions Nanoconfined between Discretely Charged Silicon Surfaces
通过考虑表面原子热振动的分子动力学模拟，研究了硅表面间NaCl溶液中离子的行为.发现双电层结构对表面电荷的密度和分布敏感。由于表面电荷的离散性，出现了轻微的电荷反转，这取决于表面电荷密度、体浓度和约束。在0.2M ~ 4.0M浓度范围内，Na+和Cl-离子的聚集层位置保持稳定，但峰值增大。浓度越高，电荷反转越明显。在4.0 M NaCl溶液中，Na+和Cl-呈明显的交替层状分布，这可能与实验中发现的凝固现象相对应。通过改变表面间距，约束对离子分布有很大的影响。当两个表面相互靠近时，许多离子和水分子被挤出了密闭的空间。离子或水分布曲线中的两个相邻层可以被迫彼此靠近并合并在一起。离子水化分析表明，高受限空间中Na+离子的配位数远低于体相中的配位数。
Facile preparation of agarose-chitosan hybrid materials and nanocomposite ionogels using an ionic liquid via dissolution, regeneration and sol-gel transition
