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.

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