...
  • 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 >Molecular modeling of the structure and dynamics of the interlayer species of ZnAlCl layered double hydroxide
【24h】

Molecular modeling of the structure and dynamics of the interlayer species of ZnAlCl layered double hydroxide

机译：ZnAlCl层状双氢氧化物中间层物种的结构和动力学的分子模拟

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 dynamics simulations of the ZnAl layered double hydroxide containing interlayer chloride anions have been performed in the NpT and NpzzT statistical ensembles for metal Zn/Al ratios of 2 and 3. We have monitored the interlayer spacing as a function of the number of intercalated water molecules for each statistical ensemble. We have studied how these profiles are affected by the method of calculation of the charges of the hydroxide layer atoms. Diffusion coefficients of the interlayer water molecules have been calculated for different Zn/Al ratios. The calculation of the chemical potential of the interlayer water molecules has,been carried out for three amounts of interlayer water molecules. The calculation showed a qualitative agreement with the bulk water chemical potential within a range of interlayer water molecule contents.
机译：在NpT和NpzzT统计系中，对于金属Zn / Al之比为2和3的ZnAl层状双氢氧化物，含有层间氯离子的分子动力学模拟已经进行。每个统计合奏。我们已经研究了这些分布如何受到氢氧化物层原子电荷计算方法的影响。已经针对不同的Zn / Al比计算了层间水分子的扩散系数。对三种夹层水分子进行了夹层水分子化学势的计算。计算表明，在层间水分子含量范围内，其与总水化学势的定性一致。

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