• 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 >Solvation Mechanism of Task-Specific Ionic Liquids in Water: A Combined Investigation Using Classical Molecular Dynamics and Density Functional Theory
【24h】

Solvation Mechanism of Task-Specific Ionic Liquids in Water: A Combined Investigation Using Classical Molecular Dynamics and Density Functional Theory

机译：特定任务离子液体在水中的溶解机理：结合经典分子动力学和密度泛函理论的研究

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

The solvation behavior of task-specific ionic liquids (TSILs) containing a common, L-histidine derived imidazolium cation [C20H28N3O3](+) and different anions, bromide-[Br](-) and and bis(trifluoromethylsulfonyl)amide-[NTF2](-), in water is examined, computationally. These amino acid functionalized ionic liquids (ILs) are taken into account because of their ability to react with rare earth metal salts. It has been noted that the TSIL with [Br](-) is more soluble than its counterpart TSIL with [NTF2](-), experimentally. In this theoretical work, the combined classical molecular dynamics (CMD) and density functional theory (DFT) calculations are performed to study the behavior of the bulk phase of these two TSILs in the vicinity of water (H2O) molecules with different concentrations. Initially, all the constructed systems are equilibrated using the CMD method. The final structures of the equilibrated systems are extracted for DFT calculations. Under CMD operation, the radial distribution function (RDF) plots and viscosity of TSILs are analyzed to understand the effect of water on TSILs. In the DFT regime, binding energy per H2O, charge transfer, charge density mapping, and electronic density of states (EDOS) analyses are done. The CMD results along with the DFT results are consolidated to support the hydrophilic and hydrophobic nature of the TSILs. Interestingly, we have found a strong correlation between the viscosity and the EDOS results that leads to an understanding of the hydration properties of the TSILs.
机译：包含L-组氨酸衍生的常见咪唑鎓阳离子[C20H28N3O3]（+）和不同阴离子，溴化物-[Br]（-）和双（三氟甲基磺酰基）酰胺-[NTF2]的任务特定离子液体（TSIL）的溶剂化行为]（-），在水中进行计算检查。考虑到这些氨基酸官能化的离子液体（IL），因为它们能够与稀土金属盐反应。已经注意到，在实验上，具有[Br]（-）的TSIL比其具有[NTF2]（-）的TSIL更易溶。在这项理论工作中，结合经典分子动力学（CMD）和密度泛函理论（DFT）计算来研究这两种TSIL的本体相在不同浓度的水（H2O）分子附近的行为。最初，所有构建的系统都使用CMD方法进行平衡。提取平衡系统的最终结构以进行DFT计算。在CMD操作下，分析了TSIL的径向分布函数（RDF）图和粘度，以了解水对TSIL的影响。在DFT方案中，完成了每H2O的结合能，电荷转移，电荷密度映射和状态电子密度（EDOS）分析。 CMD结果与DFT结果一起得到合并，以支持TSIL的亲水性和疏水性。有趣的是，我们发现粘度和EDOS结果之间有很强的相关性，这使人们对TSIL的水合特性有了更深入的了解。

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