正戊醇中1-己基-3-甲基咪唑与四氟硼酸根离子的配对
Pairing of 1-hexyl-3-methylimidazolium and tetrafluoroborate ions in n-pentanol
摘要：
利用分子动力学模拟研究了正戊醇中1-己基-3-甲基咪唑和四氟硼酸根离子的配对，特别是通过计算反离子之间的平均力势来研究。本分子模型和模拟准确地预测的解离常数Kd相比，实验，从而在分子距离的离子对pmf的行为和幅度，即使模拟溶剂的介电常数与实验值相差约30%。一个天真的介电模型不捕捉分子结构的影响，如多种构象和结合几何形状的Hmim+和BF 4-离子对。迁移率识别离子上的随机力的自相关中的多个时间尺度效应，特别是与介电摩擦效应相关的那些长程力的缓慢的指数时间衰减。
英文摘要：
Molecular dynamics simulations are obtained and analyzed to study pairing of 1-hexyl-3-methylimidazolium and tetrafluoroborate ions in n-pentanol, in particular by evaluating the potential-of-mean-force between counter ions. The present molecular model and simulation accurately predicts the dissociation constant Kd in comparison to experiment, and thus the behavior and magnitudes for the ion-pair pmf at molecular distances, even though the dielectric constant of the simulated solvent differs from the experimental value by about 30%. A naive dielectric model does not capture molecule structural effects such as multiple conformations and binding geometries of the Hmim+ and BF4- ion-pairs. Mobilities identify multiple time-scale effects in the autocorrelation of the random forces on the ions, and specifically a slow, exponential time-decay of those long-ranged forces associated here with dielectric friction effects.
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