1-丁基-3-甲基咪唑四氟硼酸盐离子液体与乙腈混合体系的分子模拟
Mixtures of 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid and acetonitrile: a molecular simulation
摘要：
最近，我们引入了一种新的力场（FF）来模拟咪唑类室温离子液体（RTILs）的输运性质。在目前的工作中，我们应用该FF推导的热力学，结构和传输性能的混合物1-丁基-3-甲基咪唑四氟硼酸盐，[BMIM][BF 4]，和乙腈（ACN）在整个组成范围内。基于对离子-离子和离子-分子库仑相互作用的不同处理，采用单位电荷法、比例电荷法和浮动电荷法，推导了三种力场的计算方法。这些混合物的比密度和剪切粘度的实验数据的帮助下，模拟结果是合理的。我们发现，一个唯象帐户（特别是简单的缩放电荷模型）的电子极化导致最好的表现模型。值得注意的是，其有效性不依赖于[BMIM][BF 4]在混合物中的摩尔分数。推导出的FF是迄今为止第一个能够完全真实地模拟包括RTIL和ACN的混合物的所有输运性质的分子模型。
英文摘要：
Recently, we introduced a new force field (FF) to simulate transport properties of imidazolium-based room-temperature ionic liquids (RTILs) using a solid physical background. In the present work, we apply this FF to derive thermodynamic, structure, and transport properties of the mixtures of 1-butyl-3-methylimidazolium tetrafluoroborate, [BMIM][BF4], and acetonitrile (ACN) over the whole composition range. Three approaches to derive a force field are formulated based on different treatments of the ion-ion and ion-molecule Coulomb interactions using unit-charge, scaled-charge and floating-charge approaches. The simulation results are justified with the help of experimental data on specific density and shear viscosity for these mixtures. We find that a phenomenological account (particularly, simple scaled-charge model) of electronic polarization leads to the best-performing model. Remarkably, its validity does not depend on the molar fraction of [BMIM][BF4] in the mixture. The derived FF is so far the first molecular model which is able to simulate all transport properties of the mixtures, comprising RTIL and ACN, fully realistically.
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