期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 6, 期 3, 页码 873-879出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct900674t
关键词
-
资金
- Ras Al Khaimah Center for Advanced Materials
The structure and organization in an aqueous solution of a gemini surfactant, the dicationic ionic liquid 1,3-bis(3-decylimidazolium-1-yl) propane bromide, and its vapor-liquid interface have been studied using molecular dynamics simulations at room temperature. Starting from a uniform distribution of cations, the system is found to spontaneously evolve forming crosslinked cationic micellar aggregates. Alkyl tails are typically found buried inside the aggregates to minimize their unfavorable interactions with water, whereas the polar head groups are present at the micellar surfaces, exposed to water. Anions are found throughout the solution and are not strongly bound to the cations. Cationic micellar aggregates exhibit an interesting behavior: interconnection mediated by head groups, a phenomenon which is not observed in monocationic ionic liquid solutions. The structure of the vapor-liquid interface of the solution, the structure of the micellar aggregates, and the distribution of counterions are also discussed.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据