微孔吸附剂在化学存储领域获得潜在应用

化学分离在化学过程工业中的几乎每个方面都不可忽视。据估计，全球能源消耗的10％至15％来自分离过程。应对这一挑战的一种途径是取代传统的能源密集型工业流程，这为新兴的基于低能吸附技术提供了机会。例如以微孔吸附材料驱动的较低能量分离的蒸馏。

除了满足分离应用之外，微孔吸附剂还可在其他领域获得潜在应用，如化学存储或催化。为实现这些广泛的应用，人们已开发了各种微孔吸附材料，如金属有机骨架、共价有机骨架和沸石家族。所有这些家族的共同特征是：可基于化学修饰或组成成分的系统组合，来设计成千上万的结构。但是，对这些结构逐一进行大量的实验合成几乎是不切实际的，特别是材料合成过程极为复杂的情况下。通过高通量分子模拟筛选是解决这一挑战的有效过程。

来自美国佛罗里达大学的Coray M. Colina教授领导的小组，通过高通量分子模拟为吸附剂多样性、吸附过程多样性与聚合物重组、微孔聚合物吸附量之间的函数关系提供了深入的理解。同时作者报告了具有多种吸附物种的微孔聚合物及其吸附和结构特性的分子模拟数据，该数据包含了345种不同吸附等温线及240，000多种新发现的膨胀结构。

该文近期发表于npj Computational Materials 7： 53 （2021），英文标题与摘要如下。

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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