本研究針對苯酚廠反應器模擬，此反應器為2-Pass逆流型殼管式反應器，主反應物為過氧化氫異丙苯(Cumene Hydroperoxide,簡稱CHP)而產物為苯酚(Phenol)及丙酮(Acetone)，結合ANSYS幾何建模、流體計算功能及gPROMS善於計算化學動力式的優點來模擬殼管式反應器的內部狀況。
透過數值方法求解出流體動力學的控制方程式，從而模擬流場流動及熱傳現象，將殼管式反應器分解成離散元素，以找到溫度梯度、速度分佈及流體流線等變數，湍流模型選擇Standard k-ε模擬更精確的結果，幾何模型在ANSYS SpaceClaim中製作，接著進行幾何網格劃分，再用Fluent求解器計算模擬結果，而化學動力式由gPROMS建構，再以gO:CFD當作編譯器將gPROMS化學動力匯入ANSYS Fluent中計算結果。
根據研究結果顯示，CHP進行熱裂解反應會釋放出大量的反應熱，若裂解反應在高溫環境下會導致工安事故，因此增加冷卻管數能有效地降低反應器溫度。

This study is aimed at the simulation of a shell and tube reactor in a phenol plant. The main reactant is cumene hydroperoxide and the products are phenol and acetone. The reactor type is 2-Pass countercurrent shell and tube reactor. ANSYS® is used for geometric modeling and fluid dynamics calculation. The gPROMS® software is used to calculate chemical kinetics. In the pre-step of the simulation, we will cut the shell and tube reactor into many control volumes. Computational fluid dynamics uses numerical methods to solve control equations. To solve for variables such as temperature gradient, velocity distribution and fluid streamlines. The flow field flow, heat transfer phenomenon and concentration distribution are presented in three dimensions. This modelling technique considered fluid flows, liquid diffusion, heat transfer and chemical reactions. It is worth mentioning that a standard, two-equation, realizable k-εturbulence model is applied the field of turbulent flow. In addition, the material property parameter setting uses polynomial regression analysis. According to the research results, the thermal cracking reaction of CHP will release a large amount of reaction heat. If the cracking reaction is operated in a high temperature environment, it will cause industrial safety accidents so increasing the number of cooling tubes can effectively reduce the reactor temperature.

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