化學分離在化學過程工業中的幾乎每個方面都不可忽視。據估計，全球能源消耗的10％至15％來自分離過程。應對這一挑戰的一種途徑是取代傳統的能源密集型工業流程，這為新興的基于低能吸附技術提供了機會。例如以微孔吸附材料驅動的較低能量分離的蒸餾。

除了滿足分離應用之外，微孔吸附劑還可在其他領域獲得潛在應用，如化學存儲或催化。為實現這些廣泛的應用，人們已開發了各種微孔吸附材料，如金屬有機骨架、共價有機骨架和沸石家族。所有這些家族的共同特征是：可基于化學修飾或組成成分的系統組合，來設計成千上萬的結構。但是，對這些結構逐一進行大量的實驗合成幾乎是不切實際的，特別是材料合成過程極為復雜的情況下。通過高通量分子模擬篩選是解決這一挑戰的有效過程。

來自美國佛羅里達大學的Coray M. Colina教授領導的小組，通過高通量分子模擬為吸附劑多樣性、吸附過程多樣性與聚合物重組、微孔聚合物吸附量之間的函數關系提供了深入的理解。同時作者報告了具有多種吸附物種的微孔聚合物及其吸附和結構特性的分子模擬數據，該數據包含了345種不同吸附等溫線及240，000多種新發現的膨脹結構。

該文近期發表于npj Computational Materials 7： 53 （2021），英文標題與摘要如下。

The enormous number of combinations of adsorbing molecules and porous materials that exist is known as adsorption space. The adsorption space for microporous polymers has not yet been systematically explored， especially when compared with efforts for crystalline adsorbents.

We report molecular simulation data for the adsorptive and structural properties of polymers of intrinsic microporosity with a diverse set of adsorbate species with 345 distinct adsorption isotherms and over 240，000 fresh and swollen structures.

These structures and isotherms were obtained using a sorption-relaxation technique that accounts for the critical role of flexibility of the polymeric adsorbents. This enables us to introduce a set of correlations that can estimate adsorbent swelling and fractional free volume dilation as a function of adsorbate uptake based on readily characterized properties.

The separation selectivity of the 276 distinct binary molecular pairs in our data is reported and high-performing adsorbent systems are identified.

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