本文以分子動力模擬的方法研究鋰鹽LiCF3SO3於有機溶劑中之擴散、導電、配位、集結性質。研究之溶劑包括高介電常數之propylene carbonate(簡稱PC)和N,N-dimethylformamide(簡稱DMF)，與低介電常數之tetrahydrofuran(簡稱THF)和dimethoxyethane(簡稱DME)。首先以均方位移圖求得擴散係數，並以Nernst-Einstein公式估計導電度。再以自由鋰離子出現之機率修正導電度值，並由徑向分佈函數計算鋰離子周圍之溶劑及陰離子總數。
模擬所得之鋰離子、氟原子及溶劑之氫原子之擴散係數與NMR測量值頗為接近。此外，導電度之計算值也與實驗傾向一致。模擬結果顯示，高溫有利於離子對的形成，但溫度對於鋰離子周圍之溶劑配位數影響並不大。當溫度固定時，鋰鹽濃度高有利於離子對的形成，但不利於鋰離子與溶劑之配位。鋰離子周圍第一殼層之溶劑配位數，與溶劑之介電常數及donor number(簡稱DN)有關。當溶劑之介電常數接近時(如DME、THF)，DN大者(如DME)具有較高之配位數。當溶劑相同時，鋰鹽之陰離子之體積愈大，其與鋰離子結合之傾向愈明顯，這使得鋰離子周遭之溶劑配位數降低。

Molecular dynamics simulation have been used to study the diffusivity,
conductivity, coordination and association properties for LiCF3SO3 in high
dielectric constant solvents of propylene carbonate (PC), and
N,N-dimethylformamide (DMF), and low ones of tetrahydrofuran (THF), and
dimethoxyethane (DME). The diffusion coefficients were computed firstly
from the plot of the mean-square displacement to estimate the specific
conductivities. The computed values were then revised with the probability
of free lithium ion. The average numbers of solvent and anion around the
lithium ion were computed from the radial distribution functions.
The simulated diffusion coefficients of Li+ and F and H atoms agree with
the NMR measurements. In addition, the computed specific conductivities
had the same trend with experimental results. It was shown that the high
temperature favored the formation of ion pairs, but the solvent coordination
number around Li+ was insensitive to temperature variation. At a constant
temperature, the high salt concentration facilitated the ion pair formation, but
unfavored the solvent coordination. The solvation number for Li+ depended
on the dielectric constant and donor number (DN) of solvents. For comparable
dielectric constants (e.g. DME, THF), solvent with larger DN (e.g. DME)
leaded to higher solvation number. With the same solvent, the more sizeable
the anion was, the proner to associate with Li+ was, leading to low salvation
number around Li+.

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