• 主题
高级搜索  >
历史搜索 清空历史
首页> 美国卫生研究院文献>Molecules >Molecular Dynamics Simulation of Distribution and Diffusion Behaviour of Oil–Water Interfaces
【2h】

Molecular Dynamics Simulation of Distribution and Diffusion Behaviour of Oil–Water Interfaces

机译：油水界面分布和扩散行为的分子动力学模拟

代理获取
本网站仅为用户提供外文OA文献查询和代理获取服务，本网站没有原文。下单后我们将采用程序或人工为您竭诚获取高质量的原文，但由于OA文献来源多样且变更频繁，仍可能出现获取不到、文献不完整或与标题不符等情况，如果获取不到我们将提供退款服务。请知悉。
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The distribution and diffusion behaviors of microscopic particles at fluorobenzene–water and pentanol–water interfaces are investigated using molecular dynamics simulation. The influences of Na+/Cl− ions and the steric effects of organic molecules are examined. The concentration distributions of different species, the orientations of oil molecules at the interface, and oil–water interface morphology as well as the diffusion behaviors of water molecules are explored and analyzed. The results indicate that a few fluorobenzene molecules move into the water phase influenced by Na+/Cl− ions, while the pentanol molecules at the interface prefer orientating their hydrophilic groups toward the water phase due to their large size. The water molecules more easily burst into the pentanol phase with larger molecular spaces. As the concentration of ions in the water phase increases, more water molecules enter into the pentanol molecules, leading to larger interface roughness and interface thickness. In addition, a lower diffusion coefficient for water molecules at the fluorobenzene–water interface are observed when introducing Na+/Cl− ions in the water phase, while for the pentanol–water system, the mobility of interfacial water molecules are enhanced with less ions and inhibited with more ions.
机译：使用分子动力学模拟研究了微观颗粒在氟苯-水和戊醇-水界面上的分布和扩散行为。研究了Na + / Cl -离子的影响以及有机分子的空间效应。探索和分析了不同物种的浓度分布，界面处的油分子取向，油水界面的形态以及水分子的扩散行为。结果表明，受Na + / Cl -离子影响，一些氟苯分子进入水相，而界面处的戊醇分子则倾向于将其亲水基团朝向由于它们的尺寸大，水相。水分子更容易以较大的分子空间破裂成戊醇相。随着水相中离子浓度的增加，更多的水分子进入戊醇分子，从而导致更大的界面粗糙度和界面厚度。此外，在水相中引入Na + / Cl -离子时，在氟苯-水界面处的水分子扩散系数较低，而对于戊醇–在水系统中，界面水分子的迁移率随离子减少而增加，而离子受抑制。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
代理获取

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