烷基三甲铵离子与碱金属卤化物相互作用的显式水分子动力学研究
Interaction of the model alkyltrimethylammonium ions with alkali halide salts: an explicit water molecular dynamics study
摘要：
采用显式水分子动力学模拟方法，模拟了烷基三甲基铵表面活性剂离子（尾部亚甲基数目分别为3，5，8，10和12）分别与NaF，NaCl，NaBr和NaI盐混合的稀溶液. SPC/E模型用于描述水分子。在298 K的模拟结果的形式的径向分布函数的CH $_2$基团上的烷基三甲基铵离子的氮和碳原子，并在溶液中的抗衡物种。计算了表面活性剂碳原子与反离子的运行配位数。我们发现，I $^-$ counterweight表现出最高的，和F $^-$最低的亲和力“结合”的模型表面活性剂。的结果进行了讨论，鉴于现有的实验和模拟数据，这和类似的解决方案。
英文摘要：
We present an explicit water molecular dynamics simulation of dilute solutions of model alkyltrimethylammonium surfactant ions (number of methylene groups in the tail is 3, 5, 8, 10, and 12) in mixture with NaF, NaCl, NaBr, and NaI salts, respectively. The SPC/E model is used to describe water molecules. Results of the simulation at 298 K are presented in the form of radial distribution functions between nitrogen and carbon atoms of CH$_2$ groups on the alkyltrimethylammonium ion, and the counterion species in the solution. The running coordination numbers between carbon atoms of surfactants and counterions are also calculated. We show that I$^-$ counterion exhibits the highest, and F$^-$ the lowest affinity to "bind" to the model surfactants. The results are discussed in view of the available experimental and simulation data for this and similar solutions.
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