本篇利用蒙地卡羅的模擬方法，研究正戊烷 ~ 正癸烷在MFI型沸石中之吸附性質。我們計算這些氣體於分壓1至106 Pa各種分壓下之莫耳吸附熱、吸附熵、單位晶格吸附之分子數、部分徑向分布圖，並與實驗值比對。
　　模擬結果顯示，莫耳吸附熱與單位晶格吸附之分子數與實驗值傾向一致。吸附熵之減少量隨氣體分壓與吸附在鋸齒型通道內的分子數之增加而遞增。在吸附作用力方面，除了凡得瓦力之外還有氫鍵。
　　當分壓為103 pa時，由於正庚烷之鏈長與單位鋸齒型通道之長度相當，故容易進入沸石中。這解釋實驗所觀察的正庚烷之吸附量較正辛烷為多之原因。

　　A Monte Carlo simulation method has been used to simulate the adsorption isotherms at 303 K for n-alkanes, ranging from pentane to decane, in MFI-type zeolite. The molar heat of adsorption, entropy of adsorption, number of molecules per unit cell, and partial radius distribution function under 1~106 Pa were computed and compared with experiments.

　　It is shown that the calculated heat of adsorption and number of adsorbed gas molecules per unit cell, have the same trends. The reduction of adsorption entropy increases with the increase of vapor pressure and with the increment of adsorbed molecules in the zig-zag channel. The hydrogen bonding exists between sorbates and zeolite, in addition to van der waals force.

　　At 1×103 pa, n-C7H16 has easy access to the zeolite since its chain length is commensurate with the periodical length of the zig-zag channel. This explains why n-C7H16 is adsorbed more than n-C8H18 in MFI-type zeolite, as reported in the literature.

中文摘要.................................................Ⅰ
英文摘要.................................................Ⅱ
本文目錄.................................................Ⅳ
圖目錄...................................................Ⅵ
表目錄...................................................Ⅸ
第一章 緒論與相關文獻回顧................................1
1.1 沸石（zeolite）的簡介...............................1
1.2 文獻回顧............................................4
1.3 研究動機............................................7
第二章 模擬方法..........................................8
2.1 蒙地卡羅方法........................................8
2.2 Grand Canonical Ensemble Monte Carlo（GCMC）........10
2.3 力場................................................12
2.4 模擬系統............................................14
2.5 相關數據的計算......................................18
第三章 結果與討論........................................21
3.1 單位晶格吸附之分子數...............................21
3.2 吸附熱.............................................29
3.3 吸附熵.............................................32
3.4 氫鍵效應...........................................34
3.5 正庚烷與正辛烷吸附量差異之探討.....................42
第四章 結 論.............................................54
參考文獻.................................................55

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