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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Computational Studies of [bmim][PF6]-Alcohol Interfaces with Many-Body Potentials
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Computational Studies of [bmim][PF6]-Alcohol Interfaces with Many-Body Potentials

机译：具有多体势的[bmim] [PF6] / n-醇界面的计算研究

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In this paper, we present the results from molecular dynamics simulations of the equilibrium properties of liquid/liquid interfaces of room temperature ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim]-[PF_6]) and simple alcohols (i.e., methanol, 1-butanol, and 1-hexanol) at room temperature. Polarizable potential models are employed to describe the interactions among species. Results from our simulations show stable interfaces between the ionic liquid and n-alcohols, and we found that the interfacial widths decrease from methanol to 1-butanol systems and then increase for 1-hexanol interfaces. Angular distribution analysis reveals that the interface induces a strong orientational order of [bmim] and n-alcohol molecules near the interface, with [bmim] extending its butyl group into the alcohol phase, whereas the alcohol has the OH group pointing into the ionic liquid region, which is consistent with the recent sum-frequency-generation experiments. We found the interface to have a significant influence on the dynamics of ionic liquids and n-alcohols. The orientational autocorrelation functions illustrate that [bmim] rotates more freely near the interface than in the bulk, whereas the rotation of n-alcohol is hindered at the interface. Additionally, the time scale associated with the diffusion along the interfacial direction is found to be faster for [bmim] but slowed down for nalcohols approaching the interface. We also calculate the dipole moment of n-alcohols as a function of the distance normal to the interface. We found that, even though methanol and 1-butanol have different dipole moments in bulk phase, they reach a similar value at the interface.
机译：在本文中，我们提供了分子动力学模拟的结果，这些分子动力学模拟是室温离子液体1-丁基-3-甲基咪唑六氟磷酸盐（[bmim]-[PF_6]）和简单醇（即甲醇）的液/液界面的平衡特性，1-丁醇和1-己醇）在室温下。采用可极化的势能模型来描述物种之间的相互作用。我们的模拟结果表明，离子液体和正醇之间的界面稳定，我们发现界面宽度从甲醇到1-丁醇体系逐渐减小，然后在1-己醇界面逐渐增大。角分布分析表明，该界面在界面附近诱导了[bmim]和n-醇分子的强烈取向顺序，[bmim]将其丁基扩至醇相，而醇的OH基指向离子液体区域，这与最近的总和频率生成实验一致。我们发现该界面对离子液体和正醇的动力学有重要影响。定向自相关函数说明，[bmim]在界面附近的旋转比在主体附近更自由，而正酒精的旋转在界面处受到阻碍。另外，发现与沿界面方向的扩散相关的时间尺度对于[bmim]来说更快，但是对于接近界面的醇而言，它慢了下来。我们还计算了n醇的偶极矩随界面垂直距离的变化。我们发现，即使甲醇和1-丁醇在本体相中具有不同的偶极矩，它们在界面处也达到相似的值。

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