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| 研究生： |
范駿威 Fan, Chun-Wei |
|---|---|
| 論文名稱： |
融鹽EMIBF4及EMIN（SO2CF3）2結構與性質之分子模擬 Molecular Simulations of the Structures and Properties of Molten Salts：1－ethyl－3－methylimidazolium tetrafluoroborate and 1-ethyl-3-methylimidazoilium bis(trifluoro methylsulfonyl)imide Molten salt |
| 指導教授： |
施良垣
Shy, Liang-Yuan |
| 學位類別： |
碩士 Master |
| 系所名稱： |
理學院 - 化學系 Department of Chemistry |
| 論文出版年： | 2002 |
| 畢業學年度： | 90 |
| 語文別： | 中文 |
| 論文頁數： | 72 |
| 中文關鍵詞： | 動態模擬 、融鹽 、導電 、擴散 |
| 外文關鍵詞： | dynamic simulation, molten salt, diffusion, conductivity |
| 相關次數： | 點閱：102 下載：1 |
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本篇以分子動力模擬方法研究1－ethyl－3－methylimidazolium tetrafluoroborate（簡稱EMIBF4）在溫度範圍300至360 K與1-ethyl-3-methylimidazoilium bis(trifluoro methylsulfonyl)imide（簡稱EMITFSI）在295 K之靜態結構與離子導電性質。模擬所得的性質，例如擴散係數、傳遞係數、莫爾導電度與黏度值均與實驗值相符。EMI+的五元環中有一個特殊的H原子(簡稱H*)，在300 K時會與兩個BF4-或TFSI-之F原子形成氫鍵。但溫度上升時，此作用力隨之減弱。對於EMIBF4系統而言，EMI+質心周圍之第一殼層內有3個BF4-及6個EMI+與之配位。這些值在EMITFSI系統均降為2。相反的，BF4-附近之陰離子配位數為2，但TFSI-者卻增為5。
The static structures and ionic conductivities of 1-ethyl-3-methylimidazolium teterafluoroborate（EMIBF4）between 300-360 K and 1-ethyl-3-methylimidazolium bis（trifluoromethylsulfonyl）imide（EMITFSI）at 295 K have been studied bymolecular dynamic simulations. The simulated properties,such as diffusion coefficient,transference number,molar conductivity, and viscosity,all agree well with the experiment results.The hydrogen bonding is formed between the hydrogen atom in the five-member ring of EMI+(called H*) and the two fluorine atoms of BF4- or TFSI- at 300 K.For EMIBF4,there are 3 BF4- and 6 EMI+ ions around the first coordination sphere of EMI+.But these values decrease to 2 for EMITFSI.In constrast ,the number of coordinated anions for BF4- is 2,but 5 for TFSI-.
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校內：2003-09-10公開校外：2003-09-10公開