• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文会议>Transport and reactivity of solutions in confined hydrosystems >Molecular Structure and Dynamics of Nano-Confined Water: Computer Simulations of Aqueous Species in Clay, Cement, and Polymer Membranes
【24h】

Molecular Structure and Dynamics of Nano-Confined Water: Computer Simulations of Aqueous Species in Clay, Cement, and Polymer Membranes

机译：纳米受限水的分子结构和动力学：粘土，水泥和聚合物膜中水物种的计算机模拟

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

Molecular-level knowledge of the thermodynamic, structural, and transport properties of water confined by interfaces and nanopores of various materials is crucial for quantitative understanding and prediction of many natural and technological processes, including carbon sequestration, water desalination, nuclear waste storage, cement chemistry, fuel cell technology, etc. Computational molecular modeling is capable to significantly complement the experimental investigations of such systems by providing invaluable atomic-scale information leading to improved understanding of the specific effects of the substrate structure and composition on the structure, dynamics and reactivity of interfacial and nano-confined aqueous solutions. This paper offers a brief overview of recent efforts to quantify some of these effects for individual H_2O molecules and hydrated ions confined at the interfaces and in nanopores of several typical hydrophilic and hydrophobic materials. The first molecular layer of aqueous solution at all substrates is often highly ordered, indicating reduced translational and orientational mobility of the H_2O molecules. This ordering cannot be simply described as "ice-like", but rather resembles the behavior of supercooled water or amorphous ice, although with very significant substrate-specific variations.
机译：由各种材料的界面和纳米孔限制的水的热力学，结构和传输特性的分子水平知识，对于定量理解和预测许多自然和技术过程（包括碳固存，水脱盐，核废料储存，水泥化学）至关重要。计算分子建模能够通过提供宝贵的原子级信息，从而更好地理解衬底结构和组成对结构的动力学，反应性和反应性的特定了解，从而能够大大补充此类系统的实验研究。界面和纳米受限水溶液。本文简要概述了最近为量化单个H_2O分子和局限在几种典型的亲水性和疏水性材料的界面和纳米孔中的水合离子的某些影响而做出的努力。水溶液在所有底物上的第一分子层通常高度有序，表明H_2O分子的平移和取向迁移率降低。这种排序不能简单地描述为“冰状”，而是类似于过冷水或无定形冰的行为，尽管特定于基材的变化非常明显。

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