Tetraalkylammonium interactions with dodecyl sulfate micelles: a molecular dynamics study

文献情報

出版日 2015-11-19

DOI 10.1039/C5CP05639J

インパクトファクター 3.676

著者

Guokui Liu, Heng Zhang, Gang Liu, Shiling Yuan, Chengbu Liu

原文を見る

要旨

All-atom molecular dynamics (MD) simulations were performed to study the effects of different tetraalkylammonium (TAA+) counterions, including tetramethylammonium (TMA+), tetraethylammonium (TEA+), tetrapropylammonium (TPA+) and tetrabutylammonium (TBA+), on dodecyl sulfate (DS−) micelles. Structural properties, such as the radius of gyration (Rg), micelle radius (Rs), micelle size, solvent accessible surface area (SASA), carbon and sulfur distribution, hydration numbers, and distribution of polar heads on the micelle surface, were investigated. The simulation results show that the longer the carbon chains of the TAA+ counterion, the greater the radius of the micelle formed. TMA+ leads to the most compact structure of the DS− micelle among the five studied systems and DS− and TAA+ formed mixed-micelles. There are mainly four interaction patterns between TAA+ and DS− ions, and the pattern in which two alkyl chains of the TAA+ ion penetrate into the DS− micelle is the most favorable one. Based on the preceding analysis, a model based on this MD method is proposed.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.