• 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>Heliyon >Exploring the nature of the interactions between the molecules of the sodium dodecyl sulfate and water in crystal phases and in the water/vacuum interface
【2h】

Exploring the nature of the interactions between the molecules of the sodium dodecyl sulfate and water in crystal phases and in the water/vacuum interface

机译：探索硫酸钠分子与水中水中水分子与水/真空界面之间的相互作用性质

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 nature of the interaction between the molecules of the sodium dodecyl sulfate surfactant forming two crystal phases, one anhydrous, NaC12H25O4S and the other, NaC12H25O4S.H2O, hydrated with one water molecule for unit cell, has been studied in detail using the quantum theory of atoms in molecules and a localized electron detector function. It was found that for the anhydrous crystal, the head groups of the surfactant molecules are linked into a head-to-head pattern, by a bond path network of Na–O ionic bonds, where each Na+ atom is attached to four SO4− groups. For the hydrated crystal, in addition to these four bonds for Na+, two additional ones appear with the oxygen atoms of the water molecules, forming a bond paths network of ionic Na–O bonds, that link the Na+ atoms with the SO4− groups and the H2O molecules. Each H2O molecule is bonded to two SO4− groups via hydrogen bonds, while the SO4− groups are linked to a maximum of four Na+ atoms. The phenomenon of aggregation of the sodium dodecyl sulfate molecules at the liquid water/vacuum interface was studied using NVT molecular dynamics simulations. We have found that for surfactant aggregates, the Na+ ions are linked to a maximum of three SO4- groups and three water molecules that form Na–O bonds. Unlike hydrated crystal, each of the O atoms that make these Na–O bonds is linked to only one Na+ ion. Despite these differences, like the crystal phases, the surfactant molecules tend to form a head-to-head network pattern of ionic Na–O bonds that link their heads. The present results indicate that the clustering of anionic surfactant at the water/vacuum interface is a consequence of the electrostatic alignment of the cationic and anionic groups as occurs in the crystalline phases of sodium dodecyl sulfate.
机译：用量子理论详细研究了形成两个晶相的十二烷基硫酸钠表面活性剂，一种无水，NaC12H25O4和另一个，用一个水分子水合的单分子水合的性质。分子中的原子和局部电子检测器功能。发现对于无水晶体，表面活性剂分子的头部通过Na-O离子键的粘合路径网络连接到头部与头部图案中，其中每个Na +原子附着在四个SO 4 - 基团上。对于水晶晶体，除了Na +的这四个键外，两种额外的含有水分子的氧原子，形成离子Na-O键的粘合路径网络，将Na +原子与SO4-基团联系起来H2O分子。通过氢键将每个H 2 O分子键合至两个SO 4 - 基团，同时将SO4-基团连接到最多四个Na +原子。使用NVT分子动力学模拟研究了液体水/真空界面处的十二烷基硫酸钠分子聚集的现象。我们发现，对于表面活性剂聚集体，Na +离子与最多三个SO 4 - 组和三个形成Na-O键的水分子连接。与水合晶体不同，使得这些Na-O键的O原子中的每一个与一个Na +离子连接。尽管存在这些差异，如晶体相，表面活性剂分子倾向于形成连接其头部的离子Na-O键的头部到头部网络图案。本结果表明，水/真空界面处的阴离子表面活性剂的聚类是阳离子和阴离子基团的静电取向，如在十二烷基硫酸钠的结晶相中发生的。

著录项

  • 期刊名称 Heliyon
  • 作者

    Yosslen Aray; José G. Parra; Ricardo Paredes; Luis Javier Álvarez; Antonio Diaz-Barrios;

  • 作者单位
  • 年(卷),期 2020(6),6
  • 年度 2020
  • 页码 e04199
  • 总页数 12
  • 原文格式 PDF
  • 正文语种
  • 中图分类
  • 关键词

    机译：理论化学;物理化学;结晶阶段;表面活性剂分子的聚集;水/真空界面中的表面活性剂分子的聚类;分子中原子的量子理论;十二烷基磺酸钠;化学;材料化学;材料化学;材料化学;

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