本論文主要探討固態氧化物燃料電池在中溫的操作環境下，氧離子在電解質中的傳導現象。本文使用少量的氧化釔(Y2O3)添加到氧化鈰(CeO2)中，形成所謂氧化釔添加氧化鈰(Y2O3-doped-CeO2，稱為YDC)。一般來說，固態氧化物燃料電池使用氧化釔穩定化氧化鋯(Yttria-stablized zirconia，稱為YSZ)作為電解質，由於需要在約1000℃的高溫下操作，使得電池啟動慢，而且需要更多的保溫設備以維持電池的高溫，導致成本偏高，無法商業化。為了改良此現象並降低成本，因此本文探討在不同氧化釔濃度與不同的操作溫度下，使用YDC當作電解質的氧離子傳導性。

現今固態氧化物燃料電池中電解質的研究方向仍偏重於實驗，相關的模擬研究較少。因此本文使用模擬的方式，總共設定四個氧化釔濃度，並佐以文獻中的實驗值作為印證，希望能夠從這四個濃度當中，取得最佳的氧離子傳導性。經由模擬得到的結果顯示，當Y2O3的濃度為10.2 mol%時，會有最佳的氧離子傳導性。雖然操作溫度越高，氧離子的傳導性能越好，但是整體的穩定性將相對的降低，因此本文進一步探討當濃度固定，不同操作溫度的氧離子傳導性。

本文使用分子動力學的方法，建立程式碼，修改為目前需求的環境。模擬分子運動的情形，並設定周遭環境變數與需要的參數，探討固體分子與流體分子在微觀下的運動，並比照實驗值加以印證模擬的正確性。

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