自從工業革命以來，溫室氣體的排放量便急遽上升導致當前全球暖化的現象。隨著人類經濟活動的繁盛，逐年惡化的溫室效應所導致必然發生的全球氣候變化使人們開始注意工業廢氣的處理。薄膜分離程序是種常用的廢氣處理手段。近年來一種被稱為混合基材薄膜(mixed matrix membranes, MMMs) 被研究團隊廣泛討論，為的是克服Robeson’s upper bounds中所描述的選擇性和渗透性之間的取捨，而由高分子與有機金屬框架(Metal Organic Frameworks, MOFs)所構成的混合基材薄膜展現出極大的可能性。 在本作中，我們通過使用分子動力學(molecular dynamics, MD)模擬，將UiO-66作為填料加入到聚苯並咪唑中建構混成的MMMs系統，其中，分子動力學模擬能為我們提供詳細的分子等級的信息，成為傑出的研究工具。本作選用UiO-66作為填料是基於其非常高的表面積和高熱穩定性，通過密度泛函理論(Density functional theory, DFT)對UiO-66進行結構優化，然後將優化後的UiO-66結構分為特徵四面體(tetrahedral cage)和八面體(octahedral cage)。 透過大正則系綜蒙特卡羅(Grand canonical Monte Carlo, GCMC)及分子動力學計算，我們分析了薄膜模型中的MMM氣體傳輸性能，並討論填入四面體和八面體特徵結構的MMMs。 ;Global warming is a phenomenon that has been caused by a sharp rise in greenhouse gas emissions since the industrial revolution. As human economic activities flourish, the inevitable global climate change caused by the worsening greenhouse effect each year has led to attention being paid to the treatment of industrial emissions. Membrane separation processes are a common means of exhaust gas treatment. In recent years a type of film called mixed matrix membranes (MMMs) has been widely discussed to overcome the trade-off between selectivity and permeability described in Robeson′s upper bounds. Mixed matrix membranes composed of polymers and Metal Organic Frameworks (MOFs) show great potential. In this work, we have used molecular dynamics (MD) simulations to construct a hybrid MMMs system by adding UiO-66 as a filler to polybenzimidazole. In particular, the molecular dynamics simulation provides detailed information on the molecular hierarchy and is an excellent research tool. In this work, UiO-66 was selected as a filler due to its very high surface area and high thermal stability, and the structure of UiO-66 was optimized by density functional theory (DFT). The optimized UiO-66 structure is divided into a tetrahedral cage and octahedral cage. By using Grand canonical Monte Carlo (GCMC) and molecular dynamics calculations, we analyze the gas transport behavior of MMMs and discuss MMMs filled with different characteristic structures.
