• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Ionic Dynamics of Hydroxylammonium Ionic Liquids: A Classical Molecular Dynamics Simulation Study
【24h】

Ionic Dynamics of Hydroxylammonium Ionic Liquids: A Classical Molecular Dynamics Simulation Study

机译：羟铵离子液体的离子动力学：经典分子动力学模拟研究

获取原文
获取原文并翻译 | 示例
       
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

We report the structure and dynamics of four ionic liquids (ILs), 2-hydroxyethylammonium formate, bis-(2-hydroxyethyl) ammonium formate, tris-(2-hydroxyethyl) ammonium formate (THEF), and 2-hydroxyethylammonium lactate, employing classical molecular dynamics simulations. The dynamics of ILs are represented by studying mean squared displacements (MSDs), velocity autocorrelation functions (VACFs), and current autocorrelation functions (CACFs). Diffusion coefficients calculated from the VACFs are higher than those obtained from MSDs. The diffusion coefficients calculated from both the methods (MSDs and VACFs) were averaged to calculate the uncorrelated ionic conductivities (ICs). ICs from these two methods agree with the experimental trend. The correlated and uncorrelated ICs were calculated by four methods and compared with experiments. The difference between CACF and center of mass VACF accounts for the correlated motion present in the ILs. The addition of hydroxyalkyl chains on cations causes the dynamics to become slow. The number of hydroxyl groups present on the cations affects the dynamics of ILs studied. A tris-(2-hydroxyethyl) ammonium cation has lower diffusion than any other ions because of the higher molecular weight and number of hydroxyl groups on the cation. We explored the dynamics of hydrogen bonding by calculating the continuous and intermittent hydrogen bond autocorrelation functions. Radial distribution functions between the functional groups of cations and anions reveal the structural arrangement in ILs. The coordination numbers decrease with the increase in the bulkiness of cations due to steric hindrance. Spatial distribution functions of anions around cations show that anions occupy the space around the ammonium hydrogen atoms of the cations. Ion-pair and ion-cage dynamics show that THEF has slower dynamics than the other three ILs and is consistent with MSDs. The inverse of ion-pair and ion-cage lifetimes shows a linear relationship with ICs.
机译：我们报告了四种离子液体（ILS），2-羟乙基甲酸酯，双 - （2-羟乙基）铵甲酸铵，Tris-（2-羟乙基）甲酸铵（THEF）和2-羟基乙基乳酸盐的结构和动力学，采用古典分子动力学模拟。离子液体的动力学通过研究均方位移（MSDS），速度的自相关函数（VACFs），和当前的自相关函数（CACFs）表示。从VAVS计算的扩散系数高于来自MSDS的漫步系数。根据方法（MSDS和VACF）计算的扩散系数平均以计算不相关的离子电导率（IC）。从这两种方法中的ICS同意实验趋势。相关和不相关的IC由四种方法计算并与实验相比。 CACF与质量核心中心的差异占ILS中存在的相关运动。在阳离子上添加羟烷基链导致动力学变慢。阳离子上存在的羟基的数量影响了ILS的动态。由于阳离子上的羟基的分子量和羟基数量较高，三 - （2-羟基乙基）铵阳离子的扩散率低于任何其他离子。我们通过计算连续和间歇氢键自相关函数来探索氢键的动态。阳离子和阴离子官能团之间的径向分布功能揭示了ILS中的结构布置。随着空间障碍引起的阳离子大部分的增加，协调数减少。阴离子周围阴离子的空间分布函数表明阴离子占据阳离子氢原子周围的空间。离子对和离子笼式动力学表明，THEF的动态比其他三个ILS更慢，与MSDS一致。离子对和离子笼寿命的倒数显示与IC的线性关系。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号