From Crystal to Adsorption Column: Challenges in Multiscale Computational Screening of Materials for Adsorption Separation Processes
From Crystal to Adsorption Column: Challenges in Multiscale Computational Screening of Materials for Adsorption Separation Processes
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DOI：
10.1021/acs.iecr.8b03065
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发表时间：
2018-11-14
影响因子：
4.2
通讯作者：
Sarkisov, Lev
中科院分区：
文献类型：
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作者：
Farmahini, Amir H.;Krishnamurthy, Shreenath;Sarkisov, Lev
多尺度材料筛选策略将分子模拟和过程建模相结合，以确定针对特定应用（例如碳捕获）性能最佳的吸附剂。从单晶的特性到预测实际过程中材料性能的想法既强大又有吸引力；然而，尚未确定如何一致地实施它。在本文中，我们重点关注与分子和过程级别描述之间的接口相关的挑战。我们探讨了实际过程中材料性能的预测如何取决于分子模拟的准确性、将平衡吸附数据输入过程模拟器的程序以及颗粒的结构特征，这些特征无法从分子模拟中获得，应被视为优化参数。所提出的分析为更一致和稳健的多尺度材料筛选策略铺平了道路。
Multiscale material screening strategies combine molecular simulations and process modeling to identify the best performing adsorbents for a particular application, such as carbon capture. The idea to go from the properties of a single crystal to the prediction of material performance in a real process is both powerful and appealing; however, it is yet to be established how to implement it consistently. In this article, we focus on the challenges associated with the interface between molecular and process levels of description. We explore how predictions of the material performance in the actual process depend on the accuracy of molecular simulations, on the procedures to feed the equilibrium adsorption data into the process simulator, and on the structural characteristics of the pellets, which are not available from molecular simulations and should be treated as optimization parameters. The presented analysis paves the way for more consistent and robust multiscale material screening strategies.