首页> 外文期刊>Colloid journal >Hydration of Cl- Ion in a Planar Nanopore with Hydrophilic Walls. 1. Molecular Structure
【24h】

Hydration of Cl- Ion in a Planar Nanopore with Hydrophilic Walls. 1. Molecular Structure

机译:具有亲水性壁的平面纳米孔中的Cl-离子水合。 1.分子结构

获取原文
获取原文并翻译 | 示例
           

摘要

Computer simulation has been employed to obtain equilibrium molecular configurations, as well as spatial and angular distributions of water molecules, under the action of the field of a single-charged chlorine anion in a model planar nanopore with structureless walls at room temperature. A detailed many-body model of intermolecular interactions calibrated in accordance with experimental data relative to the free energy of hydration in water vapor has been used. The effect of the hydrophilicity of the walls on the ion hydration shell consists in its disintegration into two parts, i.e., molecules retained exclusively due to the interactions with the ion and those adsorbed on the walls. In the regime of strong interactions with the walls, two relatively stable states arise with asymmetric distribution of molecules between opposite walls. The existence of the two metastable states destabilizes the position of ions inside a pore and is expected to accelerate their adsorption on the walls.
机译:在室温下具有无结构壁的模型平面纳米孔中单电荷氯阴离子的场的作用下,已使用计算机模拟来获得平衡分子构型以及水分子的空间和角度分布。已经使用了根据相对于水蒸气中水合自由能的实验数据校准的分子间相互作用的详细多体模型。壁的亲水性对离子水合壳的影响在于其分解成两部分,即,仅由于与离子和吸附在壁上的相互作用而保留的分子。在与壁的强烈相互作用的状态下,出现了两个相对稳定的状态,分子在相对的壁之间不对称分布。两种亚稳态的存在会破坏离子在孔中的位置,并会加速离子在壁上的吸附。

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