...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of structural chemistry >Radial distribution functions of atoms and voids in large computer models of water
【24h】

Radial distribution functions of atoms and voids in large computer models of water

机译：大型水模型中原子和空隙的径向分布函数

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 molecular dynamics method is employed to, construct models of 5832 water molecules at temperatures from 330 K to 250 K. The radial distributions of atoms and interstitial voids, as well as the corresponding structural factors, have been calculated. The first maximum of the structural factor of voids coincides in its position with the first maximum of the structural factor of oxygen atoms. Thus the first diffraction peak of water located at much smaller angles than for normal liquids (so-called prepeak) is caused by correlations in the arrangement of voids. The tetrahedricity of the hydrogen bond net of water described in different ways becomes more pronounced after overcooling of water.
机译：采用分子动力学方法构建了温度为330 K至250 K的5832个水分子的模型。已经计算了原子和间隙空隙的径向分布以及相应的结构因子。空隙的结构因子的第一最大值在其位置与氧原子的结构因子的第一最大值一致。因此，水的第一个衍射峰的角度比普通液体（所谓的峰前）小得多，这是由空隙排列的相关性引起的。在水过冷之后，以不同方式描述的水的氢键网的四面体性变得更加明显。

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