隨著能源世界經濟的發展、能源有限及環保意識的提升，如何有效利用能源又能減少環境之汙染為目前主要關心議題。壓縮式冷凍循環為目前主要冷凍循環之一，但其使用之冷媒對環境有所破壞，所以壓縮式冷凍循環系統將會被淘汰，必須使用其他冷凍循環系統來替代壓縮式冷凍循環，而固體吸附式冷凍循環剛好可以解決壓縮式其缺點，
本文以吸附式製冷之原理為出發點，目前主要吸附式冷凍循環主要採用之吸附劑及冷媒為矽膠與水，吾人採用COMPASS力場探討矽膠－水為吸附劑的冷媒組合，首先吾人利用穩態分子動力學分析不同矽膠介面（親水性或疏水性)吸附過程與其物理性質，現今吸附劑，在吸附飽和後，利用提供高溫能量使水氣分子脫附於矽膠，本文高溫系統模擬其脫附過程與其物理性質，應用水分子擴散動力學分析解釋其吸附與脫附之效果，模擬結果顯示其親水性吸附效果較佳，但在高溫脫附時，卻沒疏水性效果好。
非平衡分子動力學數值模擬方式觀察矽膠－水系統的不同介面（親水性或疏水性）熱傳現象，利用邊界溫度控制方式或者輸入能量方式，觀察其能量傳遞過程，本文模擬結果顯示，因為介面性質會影響其能量傳遞，其親水性表面因為有氫鍵關係，使其熱阻降低，有助於能量傳遞。
由上述兩種方式探討固體吸附式冷凍循環之吸附床，利用分子動力學探討水分子與矽膠之關係，建立吸附劑與水分子之模型，並且利用數值分析，探討其動力性質，為吸附劑之開發提供一個降低實驗成本所需之研究方法。

As the economy develops and the issues of the energy shortage and environmental pollution get attention, how to use energy effectively and reduce pollution of the environment are currently the main issues. Compressible refrigeration cycle system is main refrigeration cycle nowadays, but the refrigerant which is used in compressible refrigeration cycle system has damage to the environment. One day the compressible refrigeration cycle system will be eliminated. So it is imminent to use other refrigeration cycle to replace the compressible refrigeration cycle system. Nevertheless, the solid adsorption refrigeration cycle can solve the problems which Compressible refrigeration cycle cause.
In this study, molecular dynamics simulation with compass forcefield is used to investigate the silica-water interface. First, the equilibrium molecular dynamics simulation is used to analysis the different interface silica systems (hydrophilic and hydrophobic interface). The result predicts the dynamic physical properties. In present, using high temperature (high energy) leads to desorption. Applying water diffusion dynamics analysis explains the effect of adsorption and desorption, the results show that its hydrophilic interface adsorption is better, but in the high-temperature desorption, hydrophobic interface is better.
Second, non-equilibrium molecular dynamics simulation methods is used to observe silica and water system in different interfaces (hydrophilic or hydrophobic) heat transfer phenomena by controlling the boundary temperature or using energy impulse to observe the energy transfer process, the results show that because the interface may affect the energy transfer, the hydrophilic interface which has hydrobond releases thermal resistance.

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