...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Physical chemistry chemical physics: PCCP >The interface between water and a hydrophobic gas
【24h】

The interface between water and a hydrophobic gas

机译：水和疏水性气体之间的界面

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

Classical molecular dynamics simulations have been performed to investigate the interface between liquid water and methane gas under methane hydrate forming conditions.The local environments of the water molecules were studied using order parameters which distinguish between liquid water,ice and methane hydrate phases.Bulk water and water/air interfaces were also studied to allow comparisons to be made between water molecules in the different environments and to determine the effects of the different methane densities studied.Good agreement between experimental and calculated surface tensions is obtained if long range corrections are included.The water surface is found to have a structure which is very similar to that of bulk water,but more tetrahedral,and more clathrate-like than ice-like.In these simulations the concentration of methane in water at the interface is shown to be appropriate for clathrates at higher gas densities(pressures).The orientation of water molecules around methane molecules in the interfacial region appears to depend only weakly on pressure and one of the difficulties in forming hydrate is the availability of water molecules tangential to the hydrate cage.At the interface,the water structure is more disordered than in the bulk water region with increased occurrence compared with the bulk of those angles and orientations found in the clathrate structure.
机译：进行了经典的分子动力学模拟，以研究甲烷水合物形成条件下液态水与甲烷气体之间的界面。使用区分液态水，冰和甲烷水合物相的有序参数研究了水分子的局部环境。还研究了水/空气界面，以便在不同环境中进行水分子之间的比较，并确定所研究的不同甲烷密度的影响。如果包括远距离校正，则在实验和计算的表面张力之间将获得良好的一致性。发现水表面的结构与散装水非常相似，但比冰状结构具有更多的四面体和笼形结构。在这些模拟中，表明水中的甲烷浓度适合于在较高的气体密度（压力）下会发生包合物。界面区域中的烷烃分子似乎仅对压力有微弱的依赖，而形成水合物的困难之一是与水合物笼相切的水分子的可用性。在界面处，水结构比散装水区域中的水结构更无序。与在笼形结构中发现的大部分角度和方向相比，发生率增加了。

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