跳到主要內容

臺灣博碩士論文加值系統

(75.101.211.110) 您好!臺灣時間:2022/01/26 12:29
字體大小: 字級放大   字級縮小   預設字形  
回查詢結果 :::

詳目顯示

: 
twitterline
研究生:魏至偉
研究生(外文):Chih-Wei Wei
論文名稱:鏈長對於聚乙醚-LiCF3SO3錯合物之離子結合之影響:分子動力模擬
論文名稱(外文):Dependence of ionic association on polymer chain length in poly(ethylene oxide)-LiCF3SO3 complexes:a molecular dynamics study
指導教授:施良垣
指導教授(外文):Liang-Yuan Shy
學位類別:碩士
校院名稱:國立成功大學
系所名稱:化學系碩博士班
學門:自然科學學門
學類:化學學類
論文種類:學術論文
論文出版年:2002
畢業學年度:90
語文別:中文
論文頁數:89
中文關鍵詞:集結擴散高分子分子動力模擬
外文關鍵詞:molecular dynamics simulationspolymerdiffusionassociation
相關次數:
  • 被引用被引用:1
  • 點閱點閱:137
  • 評分評分:
  • 下載下載:8
  • 收藏至我的研究室書目清單書目收藏:0
  本篇以分子動力模擬方法研究鋰鹽濃度及高分子鏈長對於LiCF3SO3/聚乙醚系統之離子擴散、導電、配位及集結之影響。 模擬之聚合物為兩端以甲基結尾之polyethylene oxide(簡稱PEO),其鏈長分別為1、2及4。 模擬條件參考Huang等人之實驗參數,於298 K下進行。
  聚合物之自我擴散係數隨分子量增加而下降之幅度比Rouse-Zimm模型所預測者還大,主要是因為交聯的效應。 Li+ 與CF3SO3- 離子之擴散速率隨PEO鏈長之增加而遞減,其中以CF3SO3- 離子對於導電度之貢獻較大。 鏈長之增加與鋰鹽濃度之降低,均可促使PEO之氧原子取代部份CF3SO3- ,而與鋰離子產生配位,但平均總配位數幾乎保持不變,約介於4.5至5.0之間。
  Molecular dynamics simulations have been used to study the influences of lithium salt concentration and polymer chain length on the ionic diffusion, conductivity, coordination and association of LiCF3SO3/poly(ethylene oxide) (PEO) system. The chain length of methyl-terminated PEO under study varies from 1 to 4. Simulations were conducted at 298 K, with parameters from the experiment of Huang et al.
  The self-diffusion coefficient of PEO is found to decrease more rapidly with increasing chain length than that predicted by the Rouse-Zimm model, owing to the crosslinking effect. The diffusion coefficients of Li+ and CF3SO3- ions both decrease with increasing PEO chain length. Among them, CF3SO3- is the major contributor of the ionic conductivity due to its high diffusion rate. Both the increase of PEO chain length and the decrease of lithium salt concentration facilitate the replacement of some oxygen atoms in CF3SO3- ion by that of PEO to coordinate with lithium ions. But the total number of oxygen atoms around Li+ is almost the same, which is between 4.5 and 5.0.
中文摘要 -----------------------------------------------Ⅰ
英文摘要 -----------------------------------------------Ⅱ
本文目錄 -----------------------------------------------Ⅲ
圖目錄 -------------------------------------------------Ⅳ
表目錄 -------------------------------------------------Ⅸ
第一章 緒論 ------------------------------------------- 1
第二章 電腦模擬 --------------------------------------- 5
2-1 分子動力模擬原理 ---------------------------------- 5
2-2 分子動力模擬計算 ---------------------------------- 6
2-3 模擬方法 ----------------------------------------- 10
2-4 力場 --------------------------------------------- 11
2-5 模擬系統 ----------------------------------------- 14
2-6 相關數據的計算 ----------------------------------- 15
第三章 結果與討論 ------------------------------------ 19
3-1 擴散係數、黏度與導電度 --------------------------- 19
3-2 鋰離子周圍之環境 --------------------------------- 32
3-3 離子之集結 --------------------------------------- 78
第四章 結論 ------------------------------------------ 85
參考文獻 --------------------------------------------- 87
1.D. Linden, "Handbook of Batteries and Fuel Cell", McGraw-Hill Inc., New York, 232 (1984).2.P. V. Wright, Br. Polym. J., 7, 319 (1975).3.R. Dupon, B. L. Papke, M. A. Ratner, D. H. Whitmore and D. F. Shriver, J. Am. Chem. Soc., 104, 6247 (1982).4.G. Peterson, P. Jacobsson and L. M. Torell, Electrochim. Acta., 37, 1495 (1992).5.W. Huang and R. Frech, Solid State Ionics, 72, 103 (1994).6.S. Chintapalli and R. Frech, Electrochim. Acta., 40, 2093 (1995). 7.W. Huang, R. Frech, P. Johansson and J. Lindgren, Electrochim. Acta., 40, 2147 (1995).8.M. J. Williamson, J. P. Southall, H. V. St. A. Hubbard, G. R. Davies and I. M. Ward, Polymer, 40, 3945 (1999).9.W. Huang and R. Frech, Polymer, 35, 235 (1994).10.D. N. Teodora and U. W. Suter, Macromolecules, 18, 1206 (1985).11.J. N. Baskir and U. W. Suter, Macromolecules, 21, 1877 (1988).12.Discover user guide part 1, Biosym/MSI Technlogies V 2.8 (1992).13.M. Ratner, "Polymer electrolyte Reviews-1", Elsevier Applied Science, London, P.173 (1987).14.B. H. Zimm, J. Chem. Phys., 21, 934 (1953).15.B. H. Zimm and J. L. Lundberg, J. Phys. Chem., 60, 425 (1956).16.J. L. Lundberg, J. Macromol. Sci., B3, 693 (1969).17.J. M. Haile, "Molecular Dynamics Simulation", New York, P.293 (1992).18.J. Shi and C. A. Vincent, Solid State Ionics, 60, 11 (1993).19.B. H. Zimm, J. Chem. Phys., 24, 269 (1956).20.郭人華, "Molecular Simulations of the Ionic Conductivity and Diffusivity in Polyethylene Oxide/ Electrolyte Solutions", 國立成功大學碩士論文 (2002).21.J. K. Hyun, H. Dong, C. P. Rhodes, R. Frech and R. A. Wheeler, J. Phys. Chem. B, 105, 3329 (2001).22.C. P. Rhodes and R. Frech, Macromolecules, 34, 2660 (2001).23.O. Borodin and G. D. Smith, J. Phys. Chem. B, 104, 8017 (2000).
QRCODE
 
 
 
 
 
                                                                                                                                                                                                                                                                                                                                                                                                               
第一頁 上一頁 下一頁 最後一頁 top
無相關期刊