本篇以分子動力模擬方法研究鋰鹽LiCF3SO3於有機溶劑propylene carbonate (PC)、dimethoxyethane (DME)、tetrahydrofuran (THF)及於N,N-dimethylformamide (DMF) /高分子polyvinylidene fluoride (PVDF)膠態電解質之擴散、導電度、配位及離子結合特性。模擬之溫度為298、308、328與348 K。鋰鹽濃度在雙成分系統為0.5與1.0 M。在凝膠系統中，DMF：LiCF3SO3分別為6：1與15：1，PVDF：DMF為3：7。
模擬所得之擴散係數與NMR測量值相當接近，且比導電度值也與實驗傾向一致。模擬結果顯示，溫度、濃度之改變與高分子之添加對配位距離無明顯影響。鋰離子周圍第一配位殼層內之溶劑分子數和介電常數有關，在高介電常數之PC與DMF中，溶劑配位數大，其值約為3.8，但在低介電常數之DME與THF中，溶劑配位數約為1.7。雙成分系統中，由徑向分佈函數圖可以發現，鋰離子最靠近DME之氧原子，其次為THF之氧原子，最後是PC上的氧原子。溶劑為PC時，小離子群之比率多於DME及THF者，顯示陰、陽離子結合程度下降。DME及THF較易有群聚現象，不利於導電。以1.0 M為例，含DME及THF系統之自由離子機率分別為0.155與0.130，但含PC者則為0.540。
凝膠系統中，鋰鹽濃度高有利於離子對形成，但不利於鋰離子與溶劑及PVDF之配位。當鋰鹽濃度高時，陰、陽離子互相結合之現象愈明顯，造成離子群內之平均離子數增加，且自由離子比率下降。以溫度308 K為例，DMF：LiCF3SO3 從15：1變為6：1時，自由離子比率由0.435下降至0.255。添加PVDF後，系統呈膠態，且自由離子比率也會下降。以溫度308 K，DMF：LiCF3SO3＝6：1為例，添加PVDF前、後，自由離子比率由0.350降至0.255。

Molecular dynamics simulations have been used to study the diffusion, conductivity, coordination and ion association properties for LiCF3SO3 in organic solvents propylene carbonate (PC)、dimethoxyethane (DME)、tetrahydrofuran (THF) and in N,N-dimethylformamide (DMF) / polyvinylidene fluoride (PVDF) gel. Simulations were conducted at 298、308、328 and 348 K. The salt concentration in binary system is 0.5 and 1.0 M. In gel system, DMF：LiCF3SO3 ratio is 6：1 and 15：1, respectively, and PVDF：DMF ratio is 3：7 .
The simulated diffusion coefficients are close to that obtained from the NMR measurement and specific conductivities agree well with the experiment. The simulations show that the changes in temperature and concentration, and the addition of PVDF polymer have little effect on coordination distances. The number of solvent molecules around the first coordination sphere of Li+ ion is related to the dielectric constant of solvent. The coordination number in high dielectric PC and DMF (about 3.8 ) is greater than that in low dielectric in DME and THF (about 1.7 ). It is known from the radial distribution function that in binary systems Li+ is closest to oxygen atom of DME, followed by THF, and then PC. In PC system, the fraction of small ion cluster is higher than that in DME and THF, indicating the low degree of ion association. Ion aggregation occurs more easily in DME and THF containing systems, which leads to the relatively low conductivity. For example, the fractional free ions in 1.0 M DME and THF systems is 0.155 and 0.130 , respectively, but whose value is remarkably large in PC system ( 0.54 ).
In the gel system, the high salt concentration facilitates the ion pair formation, but depletes solvent and PVDF coordination around Li+ ion. At high salt concentration, ion association between cations and anions is more pronounced, resulting an increasing cluster size, and a decreasing fractional free ions. Take temperature 308 K for example, as DMF：LiCF3SO3 ratio varies from 15：1 to 6：1, the fraction of free ions decreases from 0.435 down to 0.255. With the addition of PVDF, the system is gel-like, and the fractional free ions descends. For example, after the addition of PVDF at temperature 308 K and DMF：LiCF3SO3＝6：1 , the fractional free ions decreases from 0.350 to 0.255.

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