在本篇研究中，探討以xylenol orange(XO)做為Cu2+、Zn2+離子的感測分子。在XO水溶液系統中，因為XO分子在可見光區的吸收明顯受到酸鹼值的影響，所以我們以TiO2薄膜做為酸鹼緩衝的角色，避免感測金屬離子時受到酸鹼值的干擾。XO-TiO2薄膜偵測Cu2+離子與Zn2+離子時，分別在pH值為3~5.5與4~5的範圍下具有酸鹼緩衝及穩定的偵測能力。以XO-TiO2薄膜系統偵測不同Cu2+、Zn2+離子濃度對反射式可見光光譜ΔF(R)作圖可得到校正曲線，此校正曲線有相似性的趨勢，顯示XO-TiO2薄膜偵測金屬離子有固定的偵測機制。XO-TiO2薄膜偵測Cu2+、Zn2+離子時，肉眼可辨識顏色變化的極限濃度分別為2.5×10-5 M(1.59 ppm)及4×10-5 M(2.615 ppm)，而光譜的偵測極限濃度則分別為7.5x10-6 M(0.476 ppm)及1x10-5 M(0.654 ppm)。
最後以分子動態模擬方法探討水溶液系統中XO分子與Cu2+、Zn2+離子結合後可能的錯合結構。先根據模擬系統中Cu2+、Zn2+離子與XO分子的錯合結構進行分析，然後再以成對相關函數(pair correlation function)分析做比對，得到Cu2+、Zn2+離子主要與XO分子上的羧酸根及苯環上的磺酸根形成錯合結構。

In this research,the role of xylenol orange(XO) employed as a sensor molecule for Cu2+, Zn2+ ions was investigated. In XO aqueous solution,the absorption of visible light was significantly affected by the pH value. Therefore,we use TiO2 films as a buffer to avoid pH effects interfering the metal ion sensing.XO-TiO2 films were used to detect Cu2+ ions in the pH range of 3-5.5 and Zn2+ ions in the pH range of 4-5 with good buffering action and stable detection capabilities. The calibration curve plot of different Cu2+,Zn2+ ion concentration sensed by the XO-TiO2 films to ΔF(R) with a similar trend.It indicating that XO-TiO2 films have fixed detection mechanism for sensing metal ions and could be judged by the color change of the films with naked eyes.The naked-eye detection limit of XO-TiO2 films for the Cu2+ ion was 2.5×10-5 M(1.59 ppm) and for Zn2+ ion was 4×10-5 M(2.615 ppm).The detection limit of spectrum for Cu2+ was 7.5x10-6 M(0.476 ppm) and for Zn2+ was 1x10-5 M(0.654 ppm).
Molecular dynamics simulations were employed to study the coordinated structure of Cu2+, Zn2+ ions in the XO aqueous solution. According to the structure in the simulation system,we analyzed the complex structure of XO molecules binding to Cu2+, Zn2+ ions, and we used the method of pair correlation function to reconfirm. Based on the result, we found that the Cu2+, Zn2+ ions might coordinated with the carboxylate group and sulfonic acid group of the XO molecule.

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