本篇以分子動力的方法模擬水、乙腈及苯在離子液體1-butyl-3- methylimidazole hexafluorophosphate (簡稱BMIPF6) 中的擴散及導電性質，並以微觀的角度探討溶劑與BMI+、PF6－之作用力。模擬的溫度在乾燥以及含水狀態分別為298及313 K，含水量為2.11及2.47 wt%。含乙腈與苯的系統溫度為300、320與350 K。
結果顯示，擴散係數與莫耳導電度之模擬值與實驗值相當接近，且乾燥及含水系統之解離率模擬值也與實驗預估值接近。含5 wt%乙腈與苯系統之解離率約為60及70 %，其值隨濃度的增加而提升。BMI+周圍PF6－之配位數隨溶劑的增加而減少，但溶劑配位數則遞增，在濃度為20 wt%時，含苯系統之配位數為4.18而含乙腈系統則為4.05 (5 wt%：含苯系統為5.05，乙腈系統為4.74)，溫度則影響不大。PF6－為中心之觀察結果亦類似。
本文對於苯分子π-π堆疊所造成NMR化學位移改變傾向以苯分子周圍之BMI+及苯配位數證明之。

Molecular dynamics simulation method has been used to study the diffusion and conductivity properties for water, acetonitrile and benzene in ionic liquid 1-butyl-3-methylimidazole (BMIPF6). The interactions between the diluents, BMI+ and PF6- ions were also explored from a microscopic point of view. Both the dry and wet BMIPF6 were studied, with temperature 298 and 313 K, and water content 2.11 and 2.47 wt %. For acetonitrile and benzene-containing systems, the simulation temperature is 300 , 320 and 350 K, and diluent content is 5 and 20 wt %.
The simulated diffusion coefficient and molar conductivities agree well with experiments. So are the degrees of dissociation for both dry and wet BMIPF6. At 5 wt % acetonitrile and benzene, the degree of BMIPF6 dissociation is about 60 % and 70 %, respectively, the value of which increases with diluent content. The number of coordinating PF6- ions around BMI+ ion is found to be 5.05 and 4.74 for benzene and acetonitrile, respectively. These coordination numbers reduce to 4.18 (benzene) and 4.05 (acetonitrile) at 20 wt % diluent. The temperature effect is immaterial at the temperature range studied. On the contrary, the number of coordinating diluent molecules around BMI+ ion increases with diluent content. Similar results are also found with PF6- as the central ion.

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